From 2e0bcb6645f76aec2c408f3d68887a22d8f507d8 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 17 Jan 2022 17:05:11 +0100
Subject: [PATCH 001/434] Export active learning state from potential dataframe

---
 pyiron_contrib/atomistics/mlip/lammps.py | 10 +++++-----
 pyiron_contrib/atomistics/mlip/mlip.py   |  2 +-
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 7fcc16020..ad812346f 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -41,14 +41,14 @@ def write_input(self):
             self.input.mlip['mtp-filename'] = os.path.basename(self.potential['Filename'][0][0])
         self.input.mlip.write_file(file_name="mlip.ini", cwd=self.working_directory)
 
-    def enable_active_learning(self):
-        self.input.mlip.load_string("""\
+    def enable_active_learning(self, threshold=2.0, threshold_break=5.0, filename='selected.cfg'):
+        self.input.mlip.load_string(f"""\
 mtp-filename auto
 calculate-efs TRUE
 select TRUE
-select:threshold 2.0
-select:threshold-break 5.0
-select:save-selected selected.cfg
+select:threshold {threshold}
+select:threshold-break {threshold_break}
+select:save-selected {filename}
 select:load-state state.mvs
 select:log selection.log
 write-cfgs:skip 0
diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index a661c59bb..5776934a6 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -89,7 +89,7 @@ def potential_dataframe(self, elements=None):
         if self.status.finished:
             return pd.DataFrame({
                         "Name": ["".join(elements)],
-                        "Filename": [[self.potential_files[0]]],
+                        "Filename": [self.potential_files],
                         "Model": ["Custom"],
                         "Species": [elements],
                         "Config": [["pair_style mlip mlip.ini\n",

From ba3630cdd0e8a4d76010d2f863750e12518760bf Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 18 Jan 2022 18:52:52 +0100
Subject: [PATCH 002/434] Initial commit. First draft of a generalized
 RunnerFit job-type.

---
 pyiron_contrib/atomistics/runner/job.py | 587 ++++++++++++++++--------
 1 file changed, 394 insertions(+), 193 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 57f40e4c9..dc8878d67 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -1,235 +1,436 @@
 # coding: utf-8
-# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational
+# Materials Design (CM) Department
 # Distributed under the terms of "New BSD License", see the LICENSE file.
 
+"""Pyiron Hamiltonian for machine-learning with RuNNer.
+
+The RuNNer Neural Network Energy Representation is a framework for the
+construction of high-dimensional neural network potentials developed in the
+group of Prof. Dr. Jörg Behler at Georg-August-Universität Göttingen.
+
+Provides:
+    - PotentialFittingBase (GenericJob):
+    - RunnerInput (DataContainer):
+    - RunnerStructureContainer (StructureStorage):
+
+Reference:
+    - RuNNer online documentation](https://theochem.gitlab.io/runner)
 """
-Demonstrator job for the RuNNer Neural Network Potential.
-"""
 
-import os.path
-from glob import glob
+import numpy as np
+
+from ase import Atoms
+import ase.io.runner.runner as io
+from ase.calculators.runner.runner import Runner, DEFAULT_PARAMETERS
+from ase.calculators.runner.runnersinglepoint import RunnerSinglePointCalculator
 
 from pyiron_base import state, GenericJob, Executable, DataContainer
+from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
+from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase, ase_to_pyiron
 
-import numpy as np
-import pandas as pd
+__author__ = 'Alexander Knoll'
+__copyright__ = 'Copyright 2021, Georg-August-Universität Göttingen - Behler '\
+                'Group'
+__version__ = '0.1'
+__maintainer__ = 'Alexander Knoll'
+__email__ = 'alexander.knoll@chemie.uni-goettingen.de'
+__status__ = 'development'
+__date__ = 'January 7, 2022'
+
+
+class PotentialFittingBase(GenericJob):
+    """FIXME: Class copied from AtomicRex in pyiron_contrib."""
+
+    def __init__(self, project, job_name):
+        """Initialize the class.
 
-__author__ = "Marvin Poul"
-__copyright__ = "Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - " \
-                "Computational Materials Design (CM) Department"
-__version__ = "0.1"
-__maintainer__ = "Marvin Poul"
-__email__ = "poul@mpie.de"
-__status__ = "development"
-__date__ = "March 3, 2021"
+        Args:
+            project (FIXME): The project container in which the job is created.
+            job_name (str):  The label of the job (used for all directories).
+        """
+        super().__init__(project, job_name)
+
+
+class RunnerInput(DataContainer):
+    """Extend the DataContainer class for future customization."""
+
+    __version__ = '0.3.0'
+    __hdf_version__ = '0.3.0'
+
+    def __init__(self, *args, **kwargs):
+        """Initialize the class."""
+        super(RunnerInput, self).__init__(*args, **kwargs)
 
-AngstromToBohr = 1.88972612
-ElectronVoltToHartree = 0.03674932218
 
+class RunnerStructureContainer(StructureStorage):
+    """Store chemical structures as a Runner training dataset."""
+
+    __version__ = '0.3.0'
+    __hdf_version__ = '0.3.0'
 
-class RunnerFit(GenericJob):
     def __init__(self, project, job_name):
-        super().__init__(project, job_name) 
-        self._training_ids = []
+        """Initialize the class.
+
+        Args:
+            project (FIXME): The project container in which the job is created.
+            job_name (str):  The label of the job (used for all directories).
+        """
+        super(RunnerStructureContainer, self).__init__()
+
+    def append(self, structure):
+        """Append `structure` to the class storage."""
+        # If the user appends an ASE Atoms object, try to obtain energies,
+        # forces, etc. and store them.
+        if isinstance(structure, Atoms):
+            struct = ase_to_pyiron(structure)
+            dft_charges = structure.get_initial_charges()
+
+            if structure.calc:
+                dft_energy = structure.calc.get_potential_energy()
+                dft_forces = structure.calc.get_forces()
+
+                # Only RunnerSinglePointCalculator object's store a separate
+                # total charge property. For all other calculators, sum up
+                # the atomic charges.
+                if isinstance(structure.calc, RunnerSinglePointCalculator):
+                    totalcharge = structure.calc.results['totalcharge']
+                else:
+                    totalcharge = np.sum(dft_charges)
+        else:
+            struct = structure
+
+        self.add_structure(
+            struct,
+            dft_energy=dft_energy,
+            dft_forces=dft_forces,
+            dft_charges=dft_charges,
+            totalcharge=totalcharge
+        )
+        return struct
+
+    def to_ase(self):
+        """Convert all attached structures to a list of ASE Atoms objects."""
+        structure_lst = []
+        for idx, structure in enumerate(self.iter_structures()):
+            # Retrieve all properties, i.e. energy, forces, etc.
+            dft_energy = self.get_array('dft_energy', idx)
+            dft_forces = self.get_array('dft_forces', idx)
+            dft_charges = self.get_array('dft_charges', idx)
+            totalcharge = self.get_array('totalcharge', idx)
+
+            # Retrieve atomic positions, cell vectors, etc.
+            atoms = pyiron_to_ase(structure)
+
+            # Attach properties to the Atoms object.
+            atoms.set_initial_charges(dft_charges)
+            atoms.calc = RunnerSinglePointCalculator(
+                atoms=atoms,
+                energy=dft_energy,
+                forces=dft_forces,
+                totalcharge=totalcharge
+            )
+            structure_lst.append(atoms)
+
+        return structure_lst
+
+
+class RunnerFit(PotentialFittingBase):
+    """Generate a potential energy surface using RuNNer.
+
+    The RuNNer Neural Network Energy Representation (RuNNer) is a Fortran code
+    for the generation of high-dimensional neural network potentials actively
+    developed in the group of Prof. Dr. Jörg Behler at Georg-August-Universität
+    Göttingen.
+
+    RuNNer operates in three different modes:
+        - Mode 1: Calculation of symmetry function values. Symmetry functions
+                  are many-body descriptors for the chemical environment of an
+                  atom.
+        - Mode 2: Fitting of the potential energy surface.
+        - Mode 3: Prediction. Use the previously generated high-dimensional
+                  potential energy surface to predict the energy and force
+                  of an unknown chemical configuration.
+
+    The different modes generate a lot of output:
+        - Mode 1:
+            - sfvalues:       The values of the symmetry functions for each
+                              atom.
+            - splittraintest: which structures belong to the training and which
+                              to the testing set. ASE needs this
+                              information to generate the relevant input files
+                              for RuNNer Mode 2.
+        - Mode 2:
+            - weights:        The neural network weights.
+            - scaling:        The symmetry function scaling factors.
+
+        - Mode 3: predict the total energy and atomic forces for a structure.
+
+    Examples:
+    Starting a new calculation (Mode 1):
+
+    ```python
+        from pyiron import Project
+        from job import RunnerFit
+        import ase.io.runner.runner as io
+
+        # Create an empty sample project and a new job.
+        pr = Project(path='example')
+        job = pr.create_job(RunnerFit, 'mode1')
+
+        # Import training dataset and RuNNer settings from RuNNer input.data
+        # and input.nn files using ASE's I/O routines.
+        structures, options = io.read_runnerase('./')
+
+        # Attach the information to the job.
+        job.structures = structures
+        job.input.update(options)
+
+        # Set the RuNNer Mode to 1.
+        job.input.runner_mode = 1
+
+        job.run()
+
+    Restarting Mode 1 and running Mode 2:
 
-        self.input = DataContainer(table_name="input")
-        self.input.element = "Cu"
+    ```python
+        job = Project('example')['mode1'].restart('mode2')
+        job.input.runner_mode = 2
+        job.run()
+    ```
+
+    Restarting Mode 2 and running Mode 3:
+
+    ```python
+        job = Project('runnertest')['mode2'].restart('mode3')
+        job.input.runner_mode = 3
+        job.run()
+    ```
+    """
+
+    __name__ = 'RuNNer'
+    # These properties are needed by RuNNer as input data (depending on the
+    # chosen RuNNer mode).
+    input_properties = ['scaling', 'weights', 'sfvalues', 'splittraintest']
+
+    def __init__(self, project, job_name, **kwargs):
+        """Initialize the class.
+
+        Args:
+            project (FIXME): The project container in which the job is created.
+            job_name (str):  The label of the job (used for all directories).
+        """
+        # Initialize the base class.
+        super(RunnerFit, self).__init__(project, job_name)
+
+        # Prepare data containers for all input and output properties.
+        # The input data container stores all input parameters / settings of
+        # RuNNer and is initially filled with sensible default values
+        # (imported from ASE).
+        self.input = RunnerInput(
+            DEFAULT_PARAMETERS,
+            table_name='input_parameters'
+        )
+        self._structures = RunnerStructureContainer(project, job_name)
+        self.output = DataContainer(table_name='output')
+
+        for prop in self.input_properties:
+            val = kwargs.pop(prop, None)
+            self.__dict__[prop] = DataContainer(val, table_name=prop)
 
         state.publications.add(self.publication)
 
     @property
     def publication(self):
+        """Define relevant publications."""
         return {
-            "runner": [
+            'runner': [
                 {
-                    "title": "First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems",
-                    "journal": "Angewandte Chemie International Edition",
-                    "volume": "56",
-                    "number": "42",
-                    "year": "2017",
-                    "issn": "1521-3773",
-                    "doi": "10.1002/anie.201703114",
-                    "url": "https://doi.org/10.1002/anie.201703114",
-                    "author": ["Jörg Behler"],
+                    'title': 'First Principles Neural Network Potentials for '
+                             'Reactive Simulations of Large Molecular and '
+                             'Condensed Systems',
+                    'journal': 'Angewandte Chemie International Edition',
+                    'volume': '56',
+                    'number': '42',
+                    'year': '2017',
+                    'issn': '1521-3773',
+                    'doi': '10.1002/anie.201703114',
+                    'url': 'https://doi.org/10.1002/anie.201703114',
+                    'author': ['Jörg Behler'],
                 },
                 {
-                    "title": "Constructing high‐dimensional neural network potentials: A tutorial review",
-                    "journal": "International Journal of Quantum Chemistry",
-                    "volume": "115",
-                    "number": "16",
-                    "year": "2015",
-                    "issn": "1097-461X",
-                    "doi": "10.1002/qua.24890",
-                    "url": "https://doi.org/10.1002/qua.24890",
-                    "author": ["Jörg Behler"],
+                    'title': 'Constructing high‐dimensional neural network'
+                             'potentials: A tutorial review',
+                    'journal': 'International Journal of Quantum Chemistry',
+                    'volume': '115',
+                    'number': '16',
+                    'year': '2015',
+                    'issn': '1097-461X',
+                    'doi': '10.1002/qua.24890',
+                    'url': 'https://doi.org/10.1002/qua.24890',
+                    'author': ['Jörg Behler'],
                 },
                 {
-                    "title": "Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces",
-                    "journal": "Physical Review Letters",
-                    "volume": "98",
-                    "number": "14",
-                    "year": "2007",
-                    "issn": "1079-7114",
-                    "doi": "10.1103/PhysRevLett.98.146401",
-                    "url": "https://doi.org/10.1103/PhysRevLett.98.146401",
-                    "author": ["Jörg Behler", "Michelle Parrinello"],
+                    'title': 'Generalized Neural-Network Representation of '
+                             'High-Dimensional Potential-Energy Surfaces',
+                    'journal': 'Physical Review Letters',
+                    'volume': '98',
+                    'number': '14',
+                    'year': '2007',
+                    'issn': '1079-7114',
+                    'doi': '10.1103/PhysRevLett.98.146401',
+                    'url': 'https://doi.org/10.1103/PhysRevLett.98.146401',
+                    'author': ['Jörg Behler', 'Michelle Parrinello'],
                 },
             ]
         }
 
-    def add_job_to_fitting(self, job):
-        """
-        Add a job to the training database.  Currently only :class:`.TrainingContainer` are supported.
+    @property
+    def structures(self):
+        """Store a dataset consisting of many chemical structures."""
+        return self._structures
+
+    @structures.setter
+    def structures(self, structures):
+        """Store a dataset consisting of many chemical structures.
 
         Args:
-            job (:class:`.TrainingContainer`): job to add to database
+            structures (list): A list of ASE Atoms objects or Pyiron Atoms
+                               objects which are to be stored.
         """
-        self._training_ids.append(job.id)
+        for structure in structures:
+            self._structures.append(structure)
 
     def write_input(self):
-        with open(os.path.join(self.working_directory, "input.data"), "w") as f:
-            for id in self._training_ids:
-                container = self.project.load(id)
-                for atoms, energy, forces, _ in zip(*container.to_list()):
-                    f.write("begin\n")
-                    c = np.array(atoms.cell) * AngstromToBohr
-                    f.write(f"lattice {c[0][0]:13.08f} {c[0][1]:13.08f} {c[0][2]:13.08f}\n")
-                    f.write(f"lattice {c[1][0]:13.08f} {c[1][1]:13.08f} {c[1][2]:13.08f}\n")
-                    f.write(f"lattice {c[2][0]:13.08f} {c[2][1]:13.08f} {c[2][2]:13.08f}\n")
-                    p = atoms.positions * AngstromToBohr
-                    ff = forces * ElectronVoltToHartree / AngstromToBohr
-                    for i in range(len(atoms)):
-                        f.write(f"atom {p[i, 0]:13.08f} {p[i, 1]:13.08f} {p[i, 2]:13.08f}")
-                        f.write(f" {atoms.elements[i].Abbreviation} 0.0 0.0")
-                        f.write(f" {ff[i, 0]:13.08f} {ff[i, 1]:13.08f} {ff[i, 2]:13.08f}\n")
-                    f.write(f"energy {energy * ElectronVoltToHartree}\n")
-                    f.write("charge 0.0\nend\n")
-
-        with open(os.path.join(self.working_directory, "input.nn"), "w") as f:
-            f.write(input_template.format(element=self.input.element))
+        """Write the relevant job input files.
 
-    @property
-    def lammps_potential(self):
-        """
-        :class:`pandas.DataFrame`: dataframe compatible with :attribute:`.LammpsInteractive.potential`
+        This routine writes the input files for the job using the ASE Runner
+        calculator.
         """
-        if not self.status.finished:
-            raise RuntimeError("Job must have successfully finished before potential files can be copied!")
-        weight_file = glob(f'{self.working_directory}/weights.*.data')[0]
-        return pd.DataFrame({
-                    'Name': ['RuNNer-Cu'],
-                    'Filename': [[f'{self.working_directory}/input.nn',
-                                  weight_file,
-                                  f'{self.working_directory}/scaling.data']],
-                    'Model': ['RuNNer'],
-                    'Species': [['Cu']],
-                    'Config': [['pair_style nnp dir "./" showew no showewsum 0 resetew no maxew 100 cflength 1.8897261328 cfenergy 0.0367493254 emap "1:Cu"\n',
-                                'pair_coeff * * 12\n']]
-                  })
+        # Create an ASE Runner calculator object.
+        # Pay attention to the different name: `structures` --> `dataset`.
+        calc = Runner(
+            label='pyiron',
+            dataset=self.structures.to_ase(),
+            scaling=self.scaling.to_builtin(),
+            weights=self.weights.to_builtin(),
+            sfvalues=self.sfvalues.to_builtin(),
+            splittraintest=self.splittraintest.to_builtin(),
+            **self.input.to_builtin()
+        )
 
-    def collect_output(self):
-        pass
+        # If no dataset were attached to the calculator, the single structure
+        # stored as the atoms property would be written instead.
+        atoms = calc.dataset or calc.atoms
+        calc.directory = self.working_directory
+
+        # Set the 'flags' which ASE uses to see which input files are written.
+        targets = {1: 'sfvalues', 2: 'fit', 3: 'energy'}
+        system_changes = None  # Always perform a new calculation.
+
+        calc.write_input(
+            atoms,
+            targets[self.input.runner_mode],
+            system_changes
+        )
 
-    # To link to the executable from the notebook
-    def _executable_activate(self, enforce=False):     
+    def _executable_activate(self, enforce=False):
+        """Link to the Runner executable."""
         if self._executable is None or enforce:
             self._executable = Executable(
-                codename="runner", module="runner", path_binary_codes=state.settings.resource_paths
+                codename='runner',
+                module='runner',
+                path_binary_codes=state.settings.resource_paths
             )
 
-input_template = """### ####################################################################################################################
-### This is the input file for the RuNNer tutorial (POTENTIALS WORKSHOP 2021-03-10) 
-### This input file is intended for release version 1.2
-### RuNNer is hosted at www.gitlab.com. The most recent version can only be found in this repository.
-### For access please contact Prof. Jörg Behler, joerg.behler@uni-goettingen.de
-###
-### ####################################################################################################################
-### General remarks: 
-### - commands can be switched off by using the # character at the BEGINNING of the line
-### - the input file can be structured by blank lines and comment lines
-### - the order of the keywords is arbitrary
-### - if keywords are missing, default values will be used and written to runner.out
-### - if mandatory keywords or keyword options are missing, RuNNer will stop with an error message 
-###
-########################################################################################################################
-########################################################################################################################
-### The following keywords just represent a subset of the keywords offered by RuNNer
-########################################################################################################################
-########################################################################################################################
-
-########################################################################################################################
-### general keywords
-########################################################################################################################
-nn_type_short 1                           # 1=Behler-Parrinello
-runner_mode 1                             # 1=calculate symmetry functions, 2=fitting mode, 3=predicition mode
-number_of_elements 1                      # number of elements
-elements {element}                               # specification of elements
-random_seed 10                            # integer seed for random number generator                         
-random_number_type 6                      # 6 recommended       
-
-########################################################################################################################
-### NN structure of the short-range NN  
-########################################################################################################################
-use_short_nn                              # use NN for short range interactions    
-global_hidden_layers_short 2              # number of hidden layers               
-global_nodes_short 15 15                  # number of nodes in hidden layers     
-global_activation_short t t l             # activation functions  (t = hyperbolic tangent, l = linear)              
-
-########################################################################################################################
-### symmetry function generation ( mode 1): 
-########################################################################################################################
-test_fraction 0.10000                     # threshold for splitting between fitting and test set 
-
-########################################################################################################################
-### symmetry function definitions (all modes): 
-########################################################################################################################
-cutoff_type 1
-symfunction_short {element}  2 {element}     0.000000      0.000000     12.000000
-symfunction_short {element}  2 {element}     0.006000      0.000000     12.000000
-symfunction_short {element}  2 {element}     0.016000      0.000000     12.000000
-symfunction_short {element}  2 {element}     0.040000      0.000000     12.000000
-symfunction_short {element}  2 {element}     0.109000      0.000000     12.000000
-
-symfunction_short {element}  3 {element} {element}     0.00000       1.000000      1.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000       1.000000      2.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000       1.000000      4.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000       1.000000     16.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000      -1.000000      1.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000      -1.000000      2.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000      -1.000000      4.000000     12.000000
-symfunction_short {element}  3 {element} {element}     0.00000      -1.000000     16.000000     12.000000
-
-########################################################################################################################
-### fitting (mode 2):general inputs for short range AND electrostatic part:
-########################################################################################################################
-epochs 20                                 # number of epochs                                     
-fitting_unit eV                           # unit for error output in mode 2 (eV or Ha)
-precondition_weights                      # optional precondition initial weights 
-
-########################################################################################################################
-### fitting options ( mode 2): short range part only:
-########################################################################################################################
-short_energy_error_threshold 0.10000      # threshold of adaptive Kalman filter short E         
-short_force_error_threshold 1.00000       # threshold of adaptive Kalman filter short F        
-kalman_lambda_short 0.98000               # Kalman parameter short E/F, do not change                        
-kalman_nue_short 0.99870                  # Kalman parameter short E/F, do not change                      
-use_short_forces                          # use forces for fitting                         
-repeated_energy_update                    # optional: repeat energy update for each force update   
-mix_all_points                            # do not change                    
-scale_symmetry_functions                  # optional
-center_symmetry_functions                 # optional 
-short_force_fraction 0.01                 #
-force_update_scaling -1.0                 #  
-
-########################################################################################################################
-### output options for mode 2 (fitting):  
-########################################################################################################################
-write_trainpoints                         # write trainpoints.out and testpoints.out files      
-write_trainforces                         # write trainforces.out and testforces.out files    
-
-########################################################################################################################
-### output options for mode 3 (prediction):  
-########################################################################################################################
-calculate_forces                          # calculate forces    
-calculate_stress                          # calculate stress tensor 
-"""
+    def collect_output(self):
+        """Read and store the job results."""
+        # Compose job label (needed by the ASE I/O routines) and store dir.
+        label = f'{self.working_directory}/mode{self.input.runner_mode}'
+        directory = self.working_directory
+
+        # If successful, RuNNer Mode 1 returns symmetry function values for
+        # each structure and the information, which structure belongs to the
+        # training and which to the testing set.
+        if self.input.runner_mode == 1:
+            sfvalues, splittraintest = io.read_results_mode1(label, directory)
+            self.output.sfvalues = sfvalues
+            self.output.splittraintest = splittraintest
+
+        # If successful, RuNNer Mode 2 returns the weights of the atomic neural
+        # networks, the symmetry function scaling data, and the results of the
+        # fitting process.
+        if self.input.runner_mode == 2:
+            fitresults, weights, scaling = io.read_results_mode2(
+                label,
+                directory
+            )
+            self.output.fitresults = fitresults
+            self.output.weights = weights
+            self.output.scaling = scaling
+
+        # If successful, RuNNer Mode 3 returns the energy and forces of the
+        # structure for which it was executed.
+        if self.input.runner_mode == 3:
+            atoms, energy, forces = io.read_results_mode3(label, directory)
+            self.output.energy = energy
+            self.output.forces = forces
+
+        # Store all calculation rsults in the project's HDF5 file.
+        self.to_hdf()
+
+    def to_hdf(self, hdf=None, group_name=None):
+        """
+        Store all job information in HDF5 format.
+
+        Args:
+            hdf (ProjectHDFio, optional): HDF5-object which contains the
+                                          project data.
+            group_name (str, optional):   Subcontainer name.
+        """
+        super().to_hdf(hdf=hdf, group_name=group_name)
+
+        self.input.to_hdf(hdf=self.project_hdf5)
+        self.structures.to_hdf(hdf=self.project_hdf5)
+        self.output.to_hdf(hdf=self.project_hdf5)
+
+    def from_hdf(self, hdf=None, group_name=None):
+        """
+        Reload all job information from HDF5 format.
+
+        Args:
+            hdf (ProjectHDFio, optional): HDF5-object which contains the
+                                          project data.
+            group_name (str, optional):   Subcontainer name.
+        """
+        super().from_hdf(hdf=hdf, group_name=group_name)
+
+        self.input.from_hdf(hdf=self.project_hdf5)
+        self.structures.from_hdf(hdf=self.project_hdf5)
+        self.output.from_hdf(hdf=self.project_hdf5)
+
+    def restart(self, *args, **kwargs):
+        """
+        Reload all calculation details.
+
+        This procedure extends the base class `restart()` by setting results
+        from previous calculations as input parameters to the new calculation.
+        The recognized properties depend on the class variable
+        self.input_properties (see class docstring for further details).
+
+        Returns:
+            new_ham (RunnerFit): the newly created RunnerFit object.
+        """
+        # Call the base class routine to generate the new Hamiltonian, which is
+        # a RunnerFit class instance.
+        # At this point, the Hamiltonian holds the input parameters,
+        # structures, and outputs of the previous calculation. However, it
+        # cannot access the relevant properties as input values which is
+        # necessary for starting a new calculation.
+        new_ham = super(RunnerFit, self).restart(*args, **kwargs)
+
+        for prop in self.input_properties:
+            if prop in self.output.keys():
+                new_ham.__dict__[prop] = DataContainer(self.output[prop])
+
+        return new_ham

From 063c5d3a7eef45231509aba2acc1d79a5ed2774c Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 18 Jan 2022 18:56:41 +0100
Subject: [PATCH 003/434] :memo: Extend module docstring.

---
 pyiron_contrib/atomistics/runner/job.py | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index dc8878d67..7330bb41e 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -10,9 +10,17 @@
 group of Prof. Dr. Jörg Behler at Georg-August-Universität Göttingen.
 
 Provides:
-    - PotentialFittingBase (GenericJob):
-    - RunnerInput (DataContainer):
-    - RunnerStructureContainer (StructureStorage):
+    - PotentialFittingBase (GenericJob): Future base class for all fitting
+                                         codes in pyiron. Originally provided
+                                         in the AtomicRex module of
+                                         pyiron_contrib.
+    - RunnerInput (DataContainer):       Storage container for RuNNer settings.
+    - RunnerStructureContainer (StructureStorage): Storage container for
+                                                   RuNNer training datasets.
+
+FIXME:
+At this point, RunnerFit heavily relies on an unpublished version of an ASE
+calculator for RuNNer.
 
 Reference:
     - RuNNer online documentation](https://theochem.gitlab.io/runner)

From 3bacdb251ff2ea067c465a70e99305f19a25d6eb Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 20 Jan 2022 12:43:29 +0100
Subject: [PATCH 004/434] Do not allow filename to be changed, add docstring

---
 pyiron_contrib/atomistics/mlip/lammps.py | 13 +++++++++++--
 1 file changed, 11 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index ad812346f..24326fad3 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -41,14 +41,23 @@ def write_input(self):
             self.input.mlip['mtp-filename'] = os.path.basename(self.potential['Filename'][0][0])
         self.input.mlip.write_file(file_name="mlip.ini", cwd=self.working_directory)
 
-    def enable_active_learning(self, threshold=2.0, threshold_break=5.0, filename='selected.cfg'):
+    def enable_active_learning(self, threshold=2.0, threshold_break=5.0):
+        """
+        Enable active learning during MD run.
+
+        Automatically collect structures on which the potential is extrapolating.
+
+        Args:
+            threshold (float): select structures with extrapolation grade larger than this
+            threshold_break (float): stop the MD run after seeing a structure with extrapolation grade larger than this
+        """
         self.input.mlip.load_string(f"""\
 mtp-filename auto
 calculate-efs TRUE
 select TRUE
 select:threshold {threshold}
 select:threshold-break {threshold_break}
-select:save-selected {filename}
+select:save-selected selected.cfg
 select:load-state state.mvs
 select:log selection.log
 write-cfgs:skip 0

From 60842b2c8a5f8d595c839a7eb655a67e114a3db4 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 20 Jan 2022 13:01:44 +0100
Subject: [PATCH 005/434] Save selected structures in structure container

---
 pyiron_contrib/atomistics/mlip/lammps.py | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 24326fad3..4e7759c3b 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -6,6 +6,7 @@
 from pyiron.lammps.base import Input
 from pyiron.lammps.interactive import LammpsInteractive
 from pyiron_contrib.atomistics.mlip.mlip import read_cgfs
+from pyiron_contrib.atomistics.mlip.cfgs import loadcfgs
 from pyiron_base import GenericParameters
 
 __author__ = "Jan Janssen"
@@ -68,6 +69,12 @@ def collect_output(self):
         if 'select:save-selected' in self.input.mlip._dataset['Parameter']:
             file_name = os.path.join(self.working_directory, self.input.mlip['select:save-selected'])
             if os.path.exists(file_name):
+                selected = StructureStorage()
+                for cfg in loadcfgs(file_name):
+                    selected.add_structure(
+                            Atoms(species=self.structure.species, indices=cfg.types, positions=cfg.pos, cell=cfg.lat)
+                    )
+                selected.to_hdf(self.project_hdf5.open("output"), "selected")
                 cell, positions, forces, stress, energy, indicies, grades, jobids, timesteps = read_cgfs(file_name=file_name)
                 with self.project_hdf5.open("output/mlip") as hdf5_output:
                     hdf5_output['forces'] = forces

From f9758a67ffa2402173a54287561757de354b2942 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 20 Jan 2022 13:20:40 +0100
Subject: [PATCH 006/434] Do not abort on MV-breaking instead not_converged

---
 pyiron_contrib/atomistics/mlip/lammps.py | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 4e7759c3b..dda767f47 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -42,6 +42,11 @@ def write_input(self):
             self.input.mlip['mtp-filename'] = os.path.basename(self.potential['Filename'][0][0])
         self.input.mlip.write_file(file_name="mlip.ini", cwd=self.working_directory)
 
+    def convergence_check(self):
+        for line in self["error.msg"]:
+            if line.startswith("MLIP: Breaking threshold exceeded"): return False
+        return True
+
     def enable_active_learning(self, threshold=2.0, threshold_break=5.0):
         """
         Enable active learning during MD run.
@@ -52,6 +57,7 @@ def enable_active_learning(self, threshold=2.0, threshold_break=5.0):
             threshold (float): select structures with extrapolation grade larger than this
             threshold_break (float): stop the MD run after seeing a structure with extrapolation grade larger than this
         """
+        self.executable.accepted_return_codes += [8]
         self.input.mlip.load_string(f"""\
 mtp-filename auto
 calculate-efs TRUE

From 7b1cc434860443df2f0db5851f8b6fe77e6b4dce Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 20 Jan 2022 13:24:30 +0100
Subject: [PATCH 007/434] Fix imports

---
 pyiron_contrib/atomistics/mlip/lammps.py | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index dda767f47..3917f4324 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -3,8 +3,10 @@
 # Distributed under the terms of "New BSD License", see the LICENSE file.
 
 import os
-from pyiron.lammps.base import Input
-from pyiron.lammps.interactive import LammpsInteractive
+from pyiron_atomistics.lammps.base import Input
+from pyiron_atomistics.lammps.interactive import LammpsInteractive
+from pyiron_atomistics.atomistics.structure.atoms import Atoms
+from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
 from pyiron_contrib.atomistics.mlip.mlip import read_cgfs
 from pyiron_contrib.atomistics.mlip.cfgs import loadcfgs
 from pyiron_base import GenericParameters

From 56454a427ad560c0a929e5ac1431db58c1682a0d Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 20 Jan 2022 14:34:27 +0100
Subject: [PATCH 008/434] Change filename

---
 pyiron_contrib/atomistics/mlip/lammps.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 3917f4324..accd5ec4a 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -45,7 +45,7 @@ def write_input(self):
         self.input.mlip.write_file(file_name="mlip.ini", cwd=self.working_directory)
 
     def convergence_check(self):
-        for line in self["error.msg"]:
+        for line in self["error.out"]:
             if line.startswith("MLIP: Breaking threshold exceeded"): return False
         return True
 

From d04d11b87906d124e7d60be7dde4ebb1065b327d Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 20 Jan 2022 15:02:20 +0100
Subject: [PATCH 009/434] Use PBC for selected structures

---
 pyiron_contrib/atomistics/mlip/lammps.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index accd5ec4a..4f942bf1c 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -80,7 +80,8 @@ def collect_output(self):
                 selected = StructureStorage()
                 for cfg in loadcfgs(file_name):
                     selected.add_structure(
-                            Atoms(species=self.structure.species, indices=cfg.types, positions=cfg.pos, cell=cfg.lat)
+                            Atoms(species=self.structure.species, indices=cfg.types, positions=cfg.pos, cell=cfg.lat,
+                                  pbc=[True, True, True])
                     )
                 selected.to_hdf(self.project_hdf5.open("output"), "selected")
                 cell, positions, forces, stress, energy, indicies, grades, jobids, timesteps = read_cgfs(file_name=file_name)

From 9983c1f4ad018a978e5965f61ad0359596fa9576 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Fri, 21 Jan 2022 14:23:04 +0100
Subject: [PATCH 010/434] Expose selected structure storage as attribute

---
 pyiron_contrib/atomistics/mlip/lammps.py | 26 ++++++++++++++++++++----
 1 file changed, 22 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 4f942bf1c..8f935dd1e 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -29,6 +29,7 @@ def __init__(self, project, job_name):
         self.__version__ = None  # Reset the version number to the executable is set automatically
         self._executable = None
         self._executable_activate()
+        self._selected_structures = None
 
     def set_input_to_read_only(self):
         """
@@ -72,18 +73,35 @@ def enable_active_learning(self, threshold=2.0, threshold_break=5.0):
 write-cfgs:skip 0
 """)
 
+    def _get_selection_file(self):
+        return os.path.join(self.working_directory, self.input.mlip['select:save-selected'])
+
+    @property
+    def selected_structures(self):
+        """
+        :class:`.StructureStorage`: structures that the potential extrapolated on during the run.
+
+        Only available if :method:`.enable_active_learning` was called and once the job has been collected.
+        """
+        if not (self.status.finished or self.status.not_converged):
+            raise ValueError("Selected structures are only available once the job has finished!")
+        if not os.path.exists(self._get_selection_file()):
+            raise ValueError("Selected structures are only available after calling enable_active_learning()!")
+        if self._selected_structures is None:
+            self._selected_structures = StructureStorage()
+        return self._selected_structures
+
     def collect_output(self):
         super(LammpsMlip, self).collect_output()
         if 'select:save-selected' in self.input.mlip._dataset['Parameter']:
-            file_name = os.path.join(self.working_directory, self.input.mlip['select:save-selected'])
+            file_name = self._get_selection_file()
             if os.path.exists(file_name):
-                selected = StructureStorage()
                 for cfg in loadcfgs(file_name):
-                    selected.add_structure(
+                    self.selected_structures.add_structure(
                             Atoms(species=self.structure.species, indices=cfg.types, positions=cfg.pos, cell=cfg.lat,
                                   pbc=[True, True, True])
                     )
-                selected.to_hdf(self.project_hdf5.open("output"), "selected")
+                selected_structures.to_hdf(self.project_hdf5.open("output"), "selected")
                 cell, positions, forces, stress, energy, indicies, grades, jobids, timesteps = read_cgfs(file_name=file_name)
                 with self.project_hdf5.open("output/mlip") as hdf5_output:
                     hdf5_output['forces'] = forces

From 61f6ea036b216f6220b943bfde85094a3e5cc399 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 24 Jan 2022 11:09:15 +0100
Subject: [PATCH 011/434] Always write selection to HDF even when empty

also makes the check whether selection is enabled clearer
---
 pyiron_contrib/atomistics/mlip/lammps.py | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 8f935dd1e..50672b293 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -76,6 +76,10 @@ def enable_active_learning(self, threshold=2.0, threshold_break=5.0):
     def _get_selection_file(self):
         return os.path.join(self.working_directory, self.input.mlip['select:save-selected'])
 
+    @property
+    def _selection_enabled(self):
+        return self.input.mlip["select"] == "TRUE"
+
     @property
     def selected_structures(self):
         """
@@ -85,7 +89,7 @@ def selected_structures(self):
         """
         if not (self.status.finished or self.status.not_converged):
             raise ValueError("Selected structures are only available once the job has finished!")
-        if not os.path.exists(self._get_selection_file()):
+        if self._selection_enabled:
             raise ValueError("Selected structures are only available after calling enable_active_learning()!")
         if self._selected_structures is None:
             self._selected_structures = StructureStorage()
@@ -101,7 +105,6 @@ def collect_output(self):
                             Atoms(species=self.structure.species, indices=cfg.types, positions=cfg.pos, cell=cfg.lat,
                                   pbc=[True, True, True])
                     )
-                selected_structures.to_hdf(self.project_hdf5.open("output"), "selected")
                 cell, positions, forces, stress, energy, indicies, grades, jobids, timesteps = read_cgfs(file_name=file_name)
                 with self.project_hdf5.open("output/mlip") as hdf5_output:
                     hdf5_output['forces'] = forces
@@ -110,6 +113,7 @@ def collect_output(self):
                     hdf5_output['cells'] = cell
                     hdf5_output['positions'] = positions
                     hdf5_output['indicies'] = indicies
+            self.selected_structures.to_hdf(self.project_hdf5.open("output"), "selected")
 
 
 class MlipInput(Input):

From 971fef5105a8d331c0e910c796e5854015a85655 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 24 Jan 2022 13:15:46 +0100
Subject: [PATCH 012/434] Allow access during collect already

---
 pyiron_contrib/atomistics/mlip/lammps.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 50672b293..067c5cb10 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -87,9 +87,9 @@ def selected_structures(self):
 
         Only available if :method:`.enable_active_learning` was called and once the job has been collected.
         """
-        if not (self.status.finished or self.status.not_converged):
+        if not (self.status.collect or self.status.finished or self.status.not_converged):
             raise ValueError("Selected structures are only available once the job has finished!")
-        if self._selection_enabled:
+        if not self._selection_enabled:
             raise ValueError("Selected structures are only available after calling enable_active_learning()!")
         if self._selected_structures is None:
             self._selected_structures = StructureStorage()

From 17cdfe43c3445afa4e9370befa4d3a1cbd953d50 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Fri, 28 Jan 2022 12:53:23 +0100
Subject: [PATCH 013/434] Amends #315 : Delay subclassing of DataContainer
 until necessary.

---
 pyiron_contrib/atomistics/runner/job.py | 15 +--------------
 1 file changed, 1 insertion(+), 14 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 7330bb41e..28541ea75 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -14,7 +14,6 @@
                                          codes in pyiron. Originally provided
                                          in the AtomicRex module of
                                          pyiron_contrib.
-    - RunnerInput (DataContainer):       Storage container for RuNNer settings.
     - RunnerStructureContainer (StructureStorage): Storage container for
                                                    RuNNer training datasets.
 
@@ -59,18 +58,6 @@ def __init__(self, project, job_name):
         """
         super().__init__(project, job_name)
 
-
-class RunnerInput(DataContainer):
-    """Extend the DataContainer class for future customization."""
-
-    __version__ = '0.3.0'
-    __hdf_version__ = '0.3.0'
-
-    def __init__(self, *args, **kwargs):
-        """Initialize the class."""
-        super(RunnerInput, self).__init__(*args, **kwargs)
-
-
 class RunnerStructureContainer(StructureStorage):
     """Store chemical structures as a Runner training dataset."""
 
@@ -235,7 +222,7 @@ def __init__(self, project, job_name, **kwargs):
         # The input data container stores all input parameters / settings of
         # RuNNer and is initially filled with sensible default values
         # (imported from ASE).
-        self.input = RunnerInput(
+        self.input = DataContainer(
             DEFAULT_PARAMETERS,
             table_name='input_parameters'
         )

From a0af94515273254c81ae3756a771ebc7e1b2448b Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Fri, 28 Jan 2022 12:54:30 +0100
Subject: [PATCH 014/434] Amends #315 : Remove __init__ override from
 RunnerStructureContainer.

---
 pyiron_contrib/atomistics/runner/job.py | 13 +------------
 1 file changed, 1 insertion(+), 12 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 28541ea75..d25a63aba 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -58,21 +58,10 @@ def __init__(self, project, job_name):
         """
         super().__init__(project, job_name)
 
+
 class RunnerStructureContainer(StructureStorage):
     """Store chemical structures as a Runner training dataset."""
 
-    __version__ = '0.3.0'
-    __hdf_version__ = '0.3.0'
-
-    def __init__(self, project, job_name):
-        """Initialize the class.
-
-        Args:
-            project (FIXME): The project container in which the job is created.
-            job_name (str):  The label of the job (used for all directories).
-        """
-        super(RunnerStructureContainer, self).__init__()
-
     def append(self, structure):
         """Append `structure` to the class storage."""
         # If the user appends an ASE Atoms object, try to obtain energies,

From 757721806a256e7842e0956fd3527366098644c4 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 1 Feb 2022 13:03:08 +0100
Subject: [PATCH 015/434] Amends #315 : Rename input_properties to
 _input_properties .

---
 pyiron_contrib/atomistics/runner/job.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index d25a63aba..9f09bd5a4 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -195,7 +195,7 @@ class RunnerFit(PotentialFittingBase):
     __name__ = 'RuNNer'
     # These properties are needed by RuNNer as input data (depending on the
     # chosen RuNNer mode).
-    input_properties = ['scaling', 'weights', 'sfvalues', 'splittraintest']
+    _input_properties = ['scaling', 'weights', 'sfvalues', 'splittraintest']
 
     def __init__(self, project, job_name, **kwargs):
         """Initialize the class.
@@ -217,6 +217,7 @@ def __init__(self, project, job_name, **kwargs):
         )
         self._structures = RunnerStructureContainer(project, job_name)
         self.output = DataContainer(table_name='output')
+        for prop in self._input_properties:
 
         for prop in self.input_properties:
             val = kwargs.pop(prop, None)
@@ -400,7 +401,7 @@ def restart(self, *args, **kwargs):
         This procedure extends the base class `restart()` by setting results
         from previous calculations as input parameters to the new calculation.
         The recognized properties depend on the class variable
-        self.input_properties (see class docstring for further details).
+        self._input_properties (see class docstring for further details).
 
         Returns:
             new_ham (RunnerFit): the newly created RunnerFit object.
@@ -413,7 +414,7 @@ def restart(self, *args, **kwargs):
         # necessary for starting a new calculation.
         new_ham = super(RunnerFit, self).restart(*args, **kwargs)
 
-        for prop in self.input_properties:
+        for prop in self._input_properties:
             if prop in self.output.keys():
                 new_ham.__dict__[prop] = DataContainer(self.output[prop])
 

From b0cd6be8311c54d3cdbd29fe0e645a07372b204f Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 1 Feb 2022 13:04:49 +0100
Subject: [PATCH 016/434] Amends #315 : Do not use PotentialFittingBase until
 needed.

---
 pyiron_contrib/atomistics/runner/job.py | 13 -------------
 1 file changed, 13 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 9f09bd5a4..6cebf3cb5 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -46,19 +46,6 @@
 __date__ = 'January 7, 2022'
 
 
-class PotentialFittingBase(GenericJob):
-    """FIXME: Class copied from AtomicRex in pyiron_contrib."""
-
-    def __init__(self, project, job_name):
-        """Initialize the class.
-
-        Args:
-            project (FIXME): The project container in which the job is created.
-            job_name (str):  The label of the job (used for all directories).
-        """
-        super().__init__(project, job_name)
-
-
 class RunnerStructureContainer(StructureStorage):
     """Store chemical structures as a Runner training dataset."""
 

From 0cea750eb67feab27b884581bed5a7a95dc3b245 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 1 Feb 2022 13:10:36 +0100
Subject: [PATCH 017/434] Amends #315 : Move logic from
 `RunnerStructureContainer` to base class `TrainingContainer`.

RuNNer requires two additional properties (totalcharge and atomic
charges) as training parameters. These have now been moved into the base
class `TrainingContainer`. The (renamed) RunnerTrainingContainer class
serves the sole purpose to provide the `to_ase` function, which remains
a possible pain point.
---
 pyiron_contrib/atomistics/runner/job.py | 52 ++++++-------------------
 1 file changed, 11 insertions(+), 41 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 6cebf3cb5..9a13d2901 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -33,8 +33,9 @@
 from ase.calculators.runner.runnersinglepoint import RunnerSinglePointCalculator
 
 from pyiron_base import state, GenericJob, Executable, DataContainer
-from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
-from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase, ase_to_pyiron
+from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase
+
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer
 
 __author__ = 'Alexander Knoll'
 __copyright__ = 'Copyright 2021, Georg-August-Universität Göttingen - Behler '\
@@ -46,59 +47,28 @@
 __date__ = 'January 7, 2022'
 
 
-class RunnerStructureContainer(StructureStorage):
+class RunnerTrainingContainer(TrainingContainer):
     """Store chemical structures as a Runner training dataset."""
 
-    def append(self, structure):
-        """Append `structure` to the class storage."""
-        # If the user appends an ASE Atoms object, try to obtain energies,
-        # forces, etc. and store them.
-        if isinstance(structure, Atoms):
-            struct = ase_to_pyiron(structure)
-            dft_charges = structure.get_initial_charges()
-
-            if structure.calc:
-                dft_energy = structure.calc.get_potential_energy()
-                dft_forces = structure.calc.get_forces()
-
-                # Only RunnerSinglePointCalculator object's store a separate
-                # total charge property. For all other calculators, sum up
-                # the atomic charges.
-                if isinstance(structure.calc, RunnerSinglePointCalculator):
-                    totalcharge = structure.calc.results['totalcharge']
-                else:
-                    totalcharge = np.sum(dft_charges)
-        else:
-            struct = structure
-
-        self.add_structure(
-            struct,
-            dft_energy=dft_energy,
-            dft_forces=dft_forces,
-            dft_charges=dft_charges,
-            totalcharge=totalcharge
-        )
-        return struct
-
     def to_ase(self):
         """Convert all attached structures to a list of ASE Atoms objects."""
         structure_lst = []
         for idx, structure in enumerate(self.iter_structures()):
             # Retrieve all properties, i.e. energy, forces, etc.
-            dft_energy = self.get_array('dft_energy', idx)
-            dft_forces = self.get_array('dft_forces', idx)
-            dft_charges = self.get_array('dft_charges', idx)
-            totalcharge = self.get_array('totalcharge', idx)
+            energy = self._container.get_array('energy', idx)
+            forces = self._container.get_array('forces', idx)
+            charges = self._container.get_array('charges', idx)
+            totalcharge = self._container.get_array('totalcharge', idx)
 
             # Retrieve atomic positions, cell vectors, etc.
             atoms = pyiron_to_ase(structure)
 
             # Attach properties to the Atoms object.
-            atoms.set_initial_charges(dft_charges)
+            atoms.set_initial_charges(charges)
             atoms.calc = RunnerSinglePointCalculator(
                 atoms=atoms,
-                energy=dft_energy,
-                forces=dft_forces,
+                energy=energy,
+                forces=forces,
                 totalcharge=totalcharge
             )
             structure_lst.append(atoms)

From d4932322aae917ccd05ec23921957f59a3cf8b7f Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 1 Feb 2022 13:13:06 +0100
Subject: [PATCH 018/434] Amends #315 : Let RunnerFit inherit from `HasStorage`
 and `GenericJob`.

This commit simplifies the implementation of HDF storage significantly
and is based on `TemplateJob` in pyiron_base.
---
 pyiron_contrib/atomistics/runner/job.py | 85 ++++++++++++++++---------
 1 file changed, 55 insertions(+), 30 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 9a13d2901..14f0015e3 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -27,12 +27,12 @@
 
 import numpy as np
 
-from ase import Atoms
 import ase.io.runner.runner as io
 from ase.calculators.runner.runner import Runner, DEFAULT_PARAMETERS
 from ase.calculators.runner.runnersinglepoint import RunnerSinglePointCalculator
 
-from pyiron_base import state, GenericJob, Executable, DataContainer
+from pyiron_base import state, Executable, DataContainer, GenericJob
+from pyiron_base.generic.object import HasStorage
 from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase
 
 from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer
@@ -76,7 +76,7 @@ def to_ase(self):
         return structure_lst
 
 
-class RunnerFit(PotentialFittingBase):
+class RunnerFit(GenericJob, HasStorage):
     """Generate a potential energy surface using RuNNer.
 
     The RuNNer Neural Network Energy Representation (RuNNer) is a Fortran code
@@ -162,23 +162,21 @@ def __init__(self, project, job_name, **kwargs):
             job_name (str):  The label of the job (used for all directories).
         """
         # Initialize the base class.
-        super(RunnerFit, self).__init__(project, job_name)
-
-        # Prepare data containers for all input and output properties.
-        # The input data container stores all input parameters / settings of
-        # RuNNer and is initially filled with sensible default values
-        # (imported from ASE).
-        self.input = DataContainer(
-            DEFAULT_PARAMETERS,
-            table_name='input_parameters'
-        )
-        self._structures = RunnerStructureContainer(project, job_name)
-        self.output = DataContainer(table_name='output')
+        GenericJob.__init__(self, project=project, job_name=job_name)
+        HasStorage.__init__(self)
+
+        self.storage.create_group('input')
+        self.storage.create_group('output')
+        self.storage.structures = RunnerTrainingContainer(project, job_name)
+
+        self.storage.input.update(DEFAULT_PARAMETERS)
+
         for prop in self._input_properties:
+            self.storage.create_group(prop)
 
-        for prop in self.input_properties:
             val = kwargs.pop(prop, None)
-            self.__dict__[prop] = DataContainer(val, table_name=prop)
+            if val is not None:
+                self.storage[prop] = DataContainer(val)
 
         state.publications.add(self.publication)
 
@@ -227,10 +225,34 @@ def publication(self):
             ]
         }
 
+    @property
+    def scaling(self):
+        return self.storage.scaling
+
+    @property
+    def weights(self):
+        return self.storage.weights
+
+    @property
+    def sfvalues(self):
+        return self.storage.sfvalues
+
+    @property
+    def splittraintest(self):
+        return self.storage.splittraintest
+
+    @property
+    def input(self):
+        return self.storage.input
+
+    @property
+    def output(self):
+        return self.storage.output
+
     @property
     def structures(self):
         """Store a dataset consisting of many chemical structures."""
-        return self._structures
+        return self.storage.structures
 
     @structures.setter
     def structures(self, structures):
@@ -240,8 +262,17 @@ def structures(self, structures):
             structures (list): A list of ASE Atoms objects or Pyiron Atoms
                                objects which are to be stored.
         """
+
         for structure in structures:
-            self._structures.append(structure)
+            energy = structure.get_potential_energy()
+
+            if isinstance(structure.calc, RunnerSinglePointCalculator):
+                totalcharge = structure.calc.get_property('totalcharge')
+            else:
+                totalcharge = np.sum(structure.get_initial_charges())
+
+            self.storage.structures.include_structure(structure, energy,
+                                                      totalcharge=totalcharge)
 
     def write_input(self):
         """Write the relevant job input files.
@@ -330,11 +361,8 @@ def to_hdf(self, hdf=None, group_name=None):
                                           project data.
             group_name (str, optional):   Subcontainer name.
         """
-        super().to_hdf(hdf=hdf, group_name=group_name)
-
-        self.input.to_hdf(hdf=self.project_hdf5)
-        self.structures.to_hdf(hdf=self.project_hdf5)
-        self.output.to_hdf(hdf=self.project_hdf5)
+        GenericJob.to_hdf(self, hdf=hdf, group_name=group_name)
+        HasStorage.to_hdf(self, hdf=self.project_hdf5, group_name="")
 
     def from_hdf(self, hdf=None, group_name=None):
         """
@@ -345,11 +373,8 @@ def from_hdf(self, hdf=None, group_name=None):
                                           project data.
             group_name (str, optional):   Subcontainer name.
         """
-        super().from_hdf(hdf=hdf, group_name=group_name)
-
-        self.input.from_hdf(hdf=self.project_hdf5)
-        self.structures.from_hdf(hdf=self.project_hdf5)
-        self.output.from_hdf(hdf=self.project_hdf5)
+        GenericJob.from_hdf(self, hdf=hdf, group_name=group_name)
+        HasStorage.from_hdf(self, hdf=self.project_hdf5, group_name="")
 
     def restart(self, *args, **kwargs):
         """
@@ -373,6 +398,6 @@ def restart(self, *args, **kwargs):
 
         for prop in self._input_properties:
             if prop in self.output.keys():
-                new_ham.__dict__[prop] = DataContainer(self.output[prop])
+                new_ham.storage[prop] = DataContainer(self.output[prop])
 
         return new_ham

From 49b5ba163a7392d92f9813786bb70091e8d66e75 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 1 Feb 2022 13:13:17 +0100
Subject: [PATCH 019/434] Improve documentation.

---
 pyiron_contrib/atomistics/runner/job.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 14f0015e3..f8ce63120 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -158,7 +158,7 @@ def __init__(self, project, job_name, **kwargs):
         """Initialize the class.
 
         Args:
-            project (FIXME): The project container in which the job is created.
+            project (Project): The project container where the job is created.
             job_name (str):  The label of the job (used for all directories).
         """
         # Initialize the base class.

From cb33245ba1b9371cddbaa6be98e5789725ed1f30 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 1 Feb 2022 13:14:41 +0100
Subject: [PATCH 020/434] Amends #315 : Store the properties totalcharge and
 atomic charge in the training container.

---
 .../atomistics/job/trainingcontainer.py       | 50 ++++++++++++++++---
 1 file changed, 44 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 970b06d1b..7ee424851 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -54,6 +54,10 @@ def __init__(self, project, job_name):
         self._container.add_array("forces", shape=(3,), dtype=np.float64, per="element")
         # save stress in voigt notation
         self._container.add_array("stress", shape=(6,), dtype=np.float64, per="chunk")
+        # Store total (per-structure) and atomic charge information.
+        self._container.add_array('totalcharge', dtype=np.float64, per='chunk')
+        self._container.add_array("charges", dtype=np.float64, per="element")
+
         self._table_cache = None
 
         self.input = DataContainer({
@@ -71,8 +75,12 @@ def _table(self):
                                         for i in range(len(self._container))],
                 "energy":           [self._container.get_array("energy", i)
                                         for i in range(len(self._container))],
+                "totalcharge":      [self._container.get_array("totalcharge", i)
+                                        for i in range(len(self._container))],
                 "forces":           [self._container.get_array("forces", i)
                                         for i in range(len(self._container))],
+                "charges":           [self._container.get_array("charges", i)
+                                        for i in range(len(self._container))],
                 "stress":           [self._container.get_array("stress", i)
                                         for i in range(len(self._container))],
             })
@@ -93,6 +101,21 @@ def include_job(self, job, iteration_step=-1):
             forces = ff[iteration_step]
         else:
             forces = None
+
+        # Retrieve total charge.
+        tc = job.output.totalcharge
+        if tc is not None:
+            totalcharge = tc[iteration_step]
+        else:
+            totalcharge = None
+
+        # Retrieve atomic charges.
+        cc = job.output.charges
+        if cc is not None:
+            charges = cc[iteration_step]
+        else:
+            charges = None
+
         # HACK: VASP work-around, current contents of pressures are meaningless, correct values are in
         # output/generic/stresses
         pp = job["output/generic/stresses"]
@@ -108,10 +131,11 @@ def include_job(self, job, iteration_step=-1):
                 stress = np.array([stress[0, 0], stress[1 ,1], stress[2, 2],
                                    stress[1, 2], stress[0, 2], stress[0, 1]])
         self.include_structure(job.get_structure(iteration_step=iteration_step),
-                               energy=energy, forces=forces, stress=stress,
+                               energy=energy, totalcharge=totalcharge,
+                               forces=forces, charges=charges, stress=stress,
                                name=job.name)
 
-    def include_structure(self, structure, energy, forces=None, stress=None, name=None):
+    def include_structure(self, structure, energy, totalcharge=None, forces=None, charges=None, stress=None, name=None):
         """
         Add new structure to structure list and save energy and forces with it.
 
@@ -130,10 +154,17 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
             data["forces"] = forces
         if stress is not None:
             data["stress"] = stress
+        if totalcharge is not None:
+            data["totalcharge"] = totalcharge
+        if charges is not None:
+            data["charges"] = charges
         self._container.add_structure(structure, name, **data)
         if self._table_cache:
             self._table = self._table.append(
-                    {"name": name, "atoms": structure, "energy": energy, "forces": forces, "stress": stress,
+                    {"name": name, "atoms": structure, "energy": energy,
+                     "totalcharge": totalcharge,
+                     "forces": forces, "charges": charges,
+                     "stress": stress,
                      "number_of_atoms": len(structure)},
                     ignore_index=True)
 
@@ -145,13 +176,18 @@ def include_dataset(self, dataset):
             - name: human readable name of the structure
             - atoms(:class:`ase.Atoms`): the atomic structure
             - energy(float): energy of the whole structure
+            - totalcharge(float): charge of the whole structure
             - forces (Nx3 array of float): per atom forces, where N is the number of atoms in the structure
+            - charges (Nx3 array of floats):
             - stress (6 array of float): per structure stress in voigt notation
         """
         self._table_cache = self._table.append(dataset, ignore_index=True)
         # in case given dataset has more columns than the necessary ones, swallow/ignore them in *_
-        for name, atoms, energy, forces, stress, *_ in dataset.itertuples(index=False):
-            self._container.add_structure(atoms, name, energy=energy, forces=forces, stress=stress)
+        for name, atoms, energy, totalcharge, forces, charges, stress, *_ in dataset.itertuples(index=False):
+            self._container.add_structure(atoms, name, energy=energy,
+                                          totalcharge=totalcharge,
+                                          forces=forces, charges=charges,
+                                          stress=stress)
 
     def get_neighbors(self, num_neighbors=None):
         """
@@ -221,9 +257,11 @@ def to_list(self, filter_function=None):
             data_table = filter_function(self._table)
         structure_list = data_table.atoms.to_list()
         energy_list = data_table.energy.to_list()
+        totalcharge_list = data_table.totalcharge.to_list()
         force_list = data_table.forces.to_list()
+        charges_list = data_table.charges.to_list()
         num_atoms_list = data_table.number_of_atoms.to_list()
-        return structure_list, energy_list, force_list, num_atoms_list
+        return structure_list, energy_list, totalcharge_list, force_list, charges_list, num_atoms_list
 
     def write_input(self):
         pass

From 87b6fa125efa7abbd8a5b3624c9dc27bb938ff3c Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 28 Feb 2022 11:08:15 +0000
Subject: [PATCH 021/434] Bump moto from 3.0.4 to 3.0.5

Bumps [moto](https://github.com/spulec/moto) from 3.0.4 to 3.0.5.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.0.4...3.0.5)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index cad8cc3cf..d46a36264 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.3', 
-            'moto==3.0.4'
+            'moto==3.0.5'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 01fad4ee77bb6213c6bd56edbb70ffc984633e14 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 28 Feb 2022 11:08:20 +0000
Subject: [PATCH 022/434] Bump pyiron-base from 0.5.5 to 0.5.6

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.5 to 0.5.6.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.5...pyiron_base-0.5.6)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index cad8cc3cf..28c8f8ab2 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.2',
-        'pyiron_base==0.5.5',
+        'pyiron_base==0.5.6',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.7'

From 96d8bd501424291a0f20cae4ebf1ea1c0e2e046d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 28 Feb 2022 11:08:31 +0000
Subject: [PATCH 023/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3ae5a1a5a..586815004 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.3
-- moto =3.0.4
+- moto =3.0.5

From a434688fb779f687b13018702cfe9901880da5d8 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 28 Feb 2022 11:09:07 +0000
Subject: [PATCH 024/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3ae5a1a5a..19b96ff1c 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.2
-- pyiron_base =0.5.5
+- pyiron_base =0.5.6
 - pyiron_atomistics =0.2.37
 - pyparsing =3.0.7
 - scipy =1.8.0

From 87b4f451a334370e82ce5e7af2293db9336f03ed Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 28 Feb 2022 13:14:36 +0000
Subject: [PATCH 025/434] Bump pyiron-atomistics from 0.2.37 to 0.2.38

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.37 to 0.2.38.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.37...pyiron_atomistics-0.2.38)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 3cd66c92c..090f478c6 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.37',
+            'pyiron_atomistics==0.2.38',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 8b2cb0874ab86419c258bab3110774efda17c175 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 28 Feb 2022 13:14:57 +0000
Subject: [PATCH 026/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index ed616e75a..e83025235 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.2
 - pyiron_base =0.5.6
-- pyiron_atomistics =0.2.37
+- pyiron_atomistics =0.2.38
 - pyparsing =3.0.7
 - scipy =1.8.0
 - seaborn =0.11.2

From 5e2593e7b7c1f57d666a597d4f47d8b2fd484bf3 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 28 Feb 2022 13:15:09 +0000
Subject: [PATCH 027/434] Bump boto3 from 1.21.3 to 1.21.8

Bumps [boto3](https://github.com/boto/boto3) from 1.21.3 to 1.21.8.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.3...1.21.8)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 3cd66c92c..187b56964 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.3', 
+            'boto3==1.21.8', 
             'moto==3.0.5'
         ],
     },

From ec75e4d762520422084c4c53e19be11679a8f5fd Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 28 Feb 2022 13:20:54 +0000
Subject: [PATCH 028/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index ed616e75a..4053c3b17 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.3
+- boto3 =1.21.8
 - moto =3.0.5

From 1733ef2b0d8f5e87aa69e045440403c5a7d792eb Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 7 Mar 2022 11:07:50 +0000
Subject: [PATCH 029/434] Bump boto3 from 1.21.8 to 1.21.13

Bumps [boto3](https://github.com/boto/boto3) from 1.21.8 to 1.21.13.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.8...1.21.13)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 12f88b3d8..91abab560 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.8', 
+            'boto3==1.21.13', 
             'moto==3.0.5'
         ],
     },

From e656eb0d340f4a12ae73661de8c3c66a897c5bf0 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 7 Mar 2022 11:07:59 +0000
Subject: [PATCH 030/434] Bump pyiron-base from 0.5.6 to 0.5.7

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.6 to 0.5.7.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.6...pyiron_base-0.5.7)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 12f88b3d8..403d6f88c 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.2',
-        'pyiron_base==0.5.6',
+        'pyiron_base==0.5.7',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.7'

From 367e724ce74b82435c58b37712d77df74ca2e5ed Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 7 Mar 2022 11:08:07 +0000
Subject: [PATCH 031/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 75c4efd11..b720a3096 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.8
+- boto3 =1.21.13
 - moto =3.0.5

From 711ed55061e9f7a251d3acee72b8d7e4aad72968 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 7 Mar 2022 11:09:03 +0000
Subject: [PATCH 032/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 75c4efd11..fa397218e 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.2
-- pyiron_base =0.5.6
+- pyiron_base =0.5.7
 - pyiron_atomistics =0.2.38
 - pyparsing =3.0.7
 - scipy =1.8.0

From dd2df8e3f09ae26bb19c4b6c99832b51bef9a290 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 7 Mar 2022 14:21:39 +0000
Subject: [PATCH 033/434] Bump moto from 3.0.5 to 3.0.6

Bumps [moto](https://github.com/spulec/moto) from 3.0.5 to 3.0.6.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.0.5...3.0.6)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index af325b4f3..558356ba7 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.13', 
-            'moto==3.0.5'
+            'moto==3.0.6'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 4bf492182553739093ac76716789af96998c3a23 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 7 Mar 2022 14:21:53 +0000
Subject: [PATCH 034/434] Bump pyiron-atomistics from 0.2.38 to 0.2.39

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.38 to 0.2.39.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.38...pyiron_atomistics-0.2.39)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index af325b4f3..de3aeb48c 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.38',
+            'pyiron_atomistics==0.2.39',
         ],
         'fenics': [
             'fenics==2019.1.0',

From f6f68ab34f7ea0c9153079e1e7739aa50ac14b0d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 7 Mar 2022 14:25:57 +0000
Subject: [PATCH 035/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 798689c38..9e62300a8 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.13
-- moto =3.0.5
+- moto =3.0.6

From b9db61181dba2eb5a81f4ef80b00ffa23ac0174f Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 7 Mar 2022 14:27:51 +0000
Subject: [PATCH 036/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 798689c38..a444b3f50 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.2
 - pyiron_base =0.5.7
-- pyiron_atomistics =0.2.38
+- pyiron_atomistics =0.2.39
 - pyparsing =3.0.7
 - scipy =1.8.0
 - seaborn =0.11.2

From 4594084f0faef7daa5f54590c548edd6c072edae Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 14 Mar 2022 11:25:05 +0100
Subject: [PATCH 037/434] Load selected structures from HDF if available

---
 pyiron_contrib/atomistics/mlip/lammps.py | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index 067c5cb10..b8ad8ab61 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -92,7 +92,10 @@ def selected_structures(self):
         if not self._selection_enabled:
             raise ValueError("Selected structures are only available after calling enable_active_learning()!")
         if self._selected_structures is None:
-            self._selected_structures = StructureStorage()
+            if "selected" in self["output"].list_groups():
+                self._selected_structures = self["output/selected"].to_object()
+            else:
+                self._selected_structures = StructureStorage()
         return self._selected_structures
 
     def collect_output(self):

From 29fa671f3d06de6627ad086e751d0ba4662d0a3a Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 14 Mar 2022 11:27:10 +0100
Subject: [PATCH 038/434] Save MV grade in selected structures

---
 pyiron_contrib/atomistics/mlip/lammps.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/mlip/lammps.py b/pyiron_contrib/atomistics/mlip/lammps.py
index b8ad8ab61..bb8a6cd87 100644
--- a/pyiron_contrib/atomistics/mlip/lammps.py
+++ b/pyiron_contrib/atomistics/mlip/lammps.py
@@ -106,7 +106,8 @@ def collect_output(self):
                 for cfg in loadcfgs(file_name):
                     self.selected_structures.add_structure(
                             Atoms(species=self.structure.species, indices=cfg.types, positions=cfg.pos, cell=cfg.lat,
-                                  pbc=[True, True, True])
+                                  pbc=[True, True, True]),
+                            mv_grade=cfg.grade
                     )
                 cell, positions, forces, stress, energy, indicies, grades, jobids, timesteps = read_cgfs(file_name=file_name)
                 with self.project_hdf5.open("output/mlip") as hdf5_output:

From 47f3ab115590950a456ab36b92dbf80ad159a3bd Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 14 Mar 2022 11:05:53 +0000
Subject: [PATCH 039/434] Bump moto from 3.0.6 to 3.1.0

Bumps [moto](https://github.com/spulec/moto) from 3.0.6 to 3.1.0.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.0.6...3.1.0)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index dcb2f5508..fc2c1c023 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.13', 
-            'moto==3.0.6'
+            'moto==3.1.0'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 7d5291688953cf5cf9367ba361c43a54f196eb18 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 14 Mar 2022 11:05:56 +0000
Subject: [PATCH 040/434] Bump pyiron-atomistics from 0.2.39 to 0.2.40

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.39 to 0.2.40.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.39...pyiron_atomistics-0.2.40)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index dcb2f5508..5f39aaf5d 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.39',
+            'pyiron_atomistics==0.2.40',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 219600625f3ab2d711982784404f8f1f2f0eff22 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 14 Mar 2022 11:06:04 +0000
Subject: [PATCH 041/434] Bump numpy from 1.22.2 to 1.22.3

Bumps [numpy](https://github.com/numpy/numpy) from 1.22.2 to 1.22.3.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/HOWTO_RELEASE.rst.txt)
- [Commits](https://github.com/numpy/numpy/compare/v1.22.2...v1.22.3)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index dcb2f5508..586d25241 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.1',
-        'numpy==1.22.2',
+        'numpy==1.22.3',
         'pyiron_base==0.5.7',
         'scipy==1.8.0',
         'seaborn==0.11.2',

From c9b3350919c60d36d353ff8e3dfc67a379677d42 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 14 Mar 2022 11:08:39 +0000
Subject: [PATCH 042/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index cda919cae..c7d376c75 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.13
-- moto =3.0.6
+- moto =3.1.0

From 66149852d4686ad33a8ff655779f83c31b6d9851 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 14 Mar 2022 11:14:15 +0000
Subject: [PATCH 043/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index cda919cae..dcb87efec 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.2
 - pyiron_base =0.5.7
-- pyiron_atomistics =0.2.39
+- pyiron_atomistics =0.2.40
 - pyparsing =3.0.7
 - scipy =1.8.0
 - seaborn =0.11.2

From af62b76fa41d53c063ba77952b5b044c2f7253cd Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 14 Mar 2022 11:15:36 +0000
Subject: [PATCH 044/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index cda919cae..ab767ec3b 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.5.1
-- numpy =1.22.2
+- numpy =1.22.3
 - pyiron_base =0.5.7
 - pyiron_atomistics =0.2.39
 - pyparsing =3.0.7

From 4783dde36734f8e6098fa10afb17936f4e292a13 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 14 Mar 2022 13:34:06 +0000
Subject: [PATCH 045/434] Bump boto3 from 1.21.13 to 1.21.18

Bumps [boto3](https://github.com/boto/boto3) from 1.21.13 to 1.21.18.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.13...1.21.18)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 41d912293..28eb6aa84 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.13', 
+            'boto3==1.21.18', 
             'moto==3.1.0'
         ],
     },

From 618ce9b1ddc2f3e6c45e9c9131cacb8bf796fb33 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 14 Mar 2022 13:50:46 +0000
Subject: [PATCH 046/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 043648c30..381d2bed7 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.13
+- boto3 =1.21.18
 - moto =3.1.0

From 4cf695bc07f3095343e67cb9bcf6e581fd8b0e61 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 18 Mar 2022 07:29:45 +0100
Subject: [PATCH 047/434] add unit to angle

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 076c7828d..a3eff1892 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -300,7 +300,7 @@ def extract(n, c):
         plt.subplot(1, 4, 4)
         plt.title("Lattice Vector Angles")
         plt.hist([df.alpha, df.beta, df.gamma], log=True)
-        plt.xlabel(r"$\alpha,\beta,\gamma$")
+        plt.xlabel(r"$\alpha,\beta,\gamma$ [rad]")
 
         return df
 

From b08b19a54b6a4db8a95cfee6b2142c0f0085c389 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 18 Mar 2022 09:36:04 +0100
Subject: [PATCH 048/434] optional convertion to degree

---
 .../atomistics/job/trainingcontainer.py        | 18 +++++++++++++++---
 1 file changed, 15 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index a3eff1892..bb5236402 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -244,13 +244,16 @@ def extract(s):
 
         return pd.DataFrame(map(extract, self._train.iter_structures()))
 
-    def cell(self):
+    def cell(self, angle_in_degrees=True):
         """
         Plot histograms of cell parameters.
 
         Plotted are atomic volume, density, cell vector lengths and cell vector angles in separate subplots all on a
         log-scale.
 
+        Args:
+            angle_in_degrees (bool): whether unit for angles is degree or radians
+
         Returns:
             `DataFrame`: contains the plotted information in the columns:
                             - a: length of first vector
@@ -266,9 +269,10 @@ def cell(self):
         C = self._train.get_array("cell")
 
         def get_angle(cell, idx=0):
-            return np.arccos(np.dot(cell[idx], cell[(idx+1)%3]) \
+            angle_in_rad = np.arccos(np.dot(cell[idx], cell[(idx+1)%3]) \
                     / np.linalg.norm(cell[idx]) / np.linalg.norm(cell[(idx+1)%3]))
 
+
         def extract(n, c):
             return {
                     "a": np.linalg.norm(c[0]),
@@ -281,6 +285,10 @@ def extract(n, c):
         df = pd.DataFrame([extract(n, c) for n, c in zip(N, C)])
         df["V"] = np.linalg.det(C)
         df["N"] = N
+        if angle_in_degrees:
+            df["alpha"] = np.rad2deg(df["alpha"])
+            df["beta"] = np.rad2deg(df["beta"])
+            df["gamma"] = np.rad2deg(df["gamma"])
 
         plt.subplot(1, 4, 1)
         plt.title("Atomic Volume")
@@ -300,7 +308,11 @@ def extract(n, c):
         plt.subplot(1, 4, 4)
         plt.title("Lattice Vector Angles")
         plt.hist([df.alpha, df.beta, df.gamma], log=True)
-        plt.xlabel(r"$\alpha,\beta,\gamma$ [rad]")
+        if angle_in_degrees:
+            label = r"$\alpha,\beta,\gamma$ [°]"
+        else:
+            label = r"$\alpha,\beta,\gamma$ [rad]"
+        plt.xlabel(label)
 
         return df
 

From f2b774004c6b369b1056ca1381247205e6a2a65c Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 18 Mar 2022 09:44:47 +0100
Subject: [PATCH 049/434] fix introduced missing return

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index bb5236402..b3f97072b 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -269,7 +269,7 @@ def cell(self, angle_in_degrees=True):
         C = self._train.get_array("cell")
 
         def get_angle(cell, idx=0):
-            angle_in_rad = np.arccos(np.dot(cell[idx], cell[(idx+1)%3]) \
+            return np.arccos(np.dot(cell[idx], cell[(idx+1)%3]) \
                     / np.linalg.norm(cell[idx]) / np.linalg.norm(cell[(idx+1)%3]))
 
 
@@ -286,7 +286,7 @@ def extract(n, c):
         df["V"] = np.linalg.det(C)
         df["N"] = N
         if angle_in_degrees:
-            df["alpha"] = np.rad2deg(df["alpha"])
+            df["alpha"] = np.rad2deg(df.alpha.)
             df["beta"] = np.rad2deg(df["beta"])
             df["gamma"] = np.rad2deg(df["gamma"])
 

From 3e3b22911da43067d87aad191fb49f4f61282e6e Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 18 Mar 2022 09:45:32 +0100
Subject: [PATCH 050/434] ..

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index b3f97072b..63649634b 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -286,7 +286,7 @@ def extract(n, c):
         df["V"] = np.linalg.det(C)
         df["N"] = N
         if angle_in_degrees:
-            df["alpha"] = np.rad2deg(df.alpha.)
+            df["alpha"] = np.rad2deg(df["alpha"])
             df["beta"] = np.rad2deg(df["beta"])
             df["gamma"] = np.rad2deg(df["gamma"])
 

From 1007d0823e9bbac4f0ee2b0be9213a042778f62c Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 18 Mar 2022 09:50:29 +0100
Subject: [PATCH 051/434] black formatting

---
 .../atomistics/job/trainingcontainer.py       | 159 +++++++++++-------
 1 file changed, 101 insertions(+), 58 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 63649634b..41e2f8d7f 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -52,10 +52,9 @@ def __init__(self, project, job_name):
         self.__hdf_version__ = "0.3.0"
         self._container = TrainingStorage()
 
-        self.input = DataContainer({
-                "save_neighbors": True,
-                "num_neighbors": 12
-            }, table_name="parameters")
+        self.input = DataContainer(
+            {"save_neighbors": True, "num_neighbors": 12}, table_name="parameters"
+        )
 
     def include_job(self, job, iteration_step=-1):
         """
@@ -118,8 +117,11 @@ def get_neighbors(self, num_neighbors=None):
         """
         if num_neighbors is None:
             num_neighbors = self.input.num_neighbors
-        n = NeighborsTrajectory(has_structure=self, store=self._container if self.input.save_neighbors else None,
-                                num_neighbors=num_neighbors)
+        n = NeighborsTrajectory(
+            has_structure=self,
+            store=self._container if self.input.save_neighbors else None,
+            num_neighbors=num_neighbors,
+        )
         n.compute_neighbors()
         return n
 
@@ -187,7 +189,9 @@ def from_hdf(self, hdf=None, group_name=None):
         super().from_hdf(hdf=hdf, group_name=group_name)
         hdf_version = self.project_hdf5.get("HDF_VERSION", "0.1.0")
         if hdf_version == "0.1.0":
-            table = pd.read_hdf(self.project_hdf5.file_name, self.name + "/output/structure_table")
+            table = pd.read_hdf(
+                self.project_hdf5.file_name, self.name + "/output/structure_table"
+            )
             self.include_dataset(table)
         else:
             self._container = TrainingStorage()
@@ -202,6 +206,7 @@ def plot(self):
         """
         return TrainingPlots(self._container)
 
+
 class TrainingPlots:
     """
     Simple interface to plot various properties of the structures inside the given :class:`.TrainingContainer`.
@@ -222,8 +227,9 @@ def _calc_spacegroups(self, symprec=1e-3):
         Returns:
             DataFrame: contains columns 'crystal_system' (str) and 'space_group' (int) for each structure
         """
+
         def get_crystal_system(num):
-            if num in range(1,3):
+            if num in range(1, 3):
                 return "triclinic"
             elif num in range(3, 16):
                 return "monoclinic"
@@ -240,7 +246,7 @@ def get_crystal_system(num):
 
         def extract(s):
             spg = s.get_symmetry(symprec=symprec).spacegroup["Number"]
-            return {'space_group': spg, 'crystal_system': get_crystal_system(spg)}
+            return {"space_group": spg, "crystal_system": get_crystal_system(spg)}
 
         return pd.DataFrame(map(extract, self._train.iter_structures()))
 
@@ -269,19 +275,22 @@ def cell(self, angle_in_degrees=True):
         C = self._train.get_array("cell")
 
         def get_angle(cell, idx=0):
-            return np.arccos(np.dot(cell[idx], cell[(idx+1)%3]) \
-                    / np.linalg.norm(cell[idx]) / np.linalg.norm(cell[(idx+1)%3]))
-
+            return np.arccos(
+                np.dot(cell[idx], cell[(idx + 1) % 3])
+                / np.linalg.norm(cell[idx])
+                / np.linalg.norm(cell[(idx + 1) % 3])
+            )
 
         def extract(n, c):
             return {
-                    "a": np.linalg.norm(c[0]),
-                    "b": np.linalg.norm(c[1]),
-                    "c": np.linalg.norm(c[2]),
-                    "alpha": get_angle(c, 0),
-                    "beta": get_angle(c, 1),
-                    "gamma": get_angle(c, 2),
+                "a": np.linalg.norm(c[0]),
+                "b": np.linalg.norm(c[1]),
+                "c": np.linalg.norm(c[2]),
+                "alpha": get_angle(c, 0),
+                "beta": get_angle(c, 1),
+                "gamma": get_angle(c, 2),
             }
+
         df = pd.DataFrame([extract(n, c) for n, c in zip(N, C)])
         df["V"] = np.linalg.det(C)
         df["N"] = N
@@ -292,12 +301,12 @@ def extract(n, c):
 
         plt.subplot(1, 4, 1)
         plt.title("Atomic Volume")
-        plt.hist(df.V/df.N, bins=20, log=True)
+        plt.hist(df.V / df.N, bins=20, log=True)
         plt.xlabel(r"$V$ [$\AA^3$]")
 
         plt.subplot(1, 4, 2)
         plt.title("Density")
-        plt.hist(df.N/df.V, bins=20, log=True)
+        plt.hist(df.N / df.V, bins=20, log=True)
         plt.xlabel(r"$\rho$ [$\AA^{-3}$]")
 
         plt.subplot(1, 4, 3)
@@ -399,14 +408,21 @@ def coordination(self, num_shells=4, log=True):
         """
         if not self._train.has_array("shells"):
             raise ValueError(
-                    "TrainingContainer contains no neighbor information, call TrainingContainer.get_neighbors first!"
+                "TrainingContainer contains no neighbor information, call TrainingContainer.get_neighbors first!"
             )
-        shells = self._train.get_array('shells')
-        shell_index = shells[np.newaxis, :, :] == np.arange(1, num_shells+1)[:, np.newaxis, np.newaxis]
+        shells = self._train.get_array("shells")
+        shell_index = (
+            shells[np.newaxis, :, :]
+            == np.arange(1, num_shells + 1)[:, np.newaxis, np.newaxis]
+        )
         neigh_count = shell_index.sum(axis=-1)
-        ticks = np.arange(neigh_count.min(), neigh_count.max()+1)
-        plt.hist(neigh_count.T, bins=ticks-0.5,
-                 log=True, label=[f"{i}." for i in range(1, num_shells+1)])
+        ticks = np.arange(neigh_count.min(), neigh_count.max() + 1)
+        plt.hist(
+            neigh_count.T,
+            bins=ticks - 0.5,
+            log=True,
+            label=[f"{i}." for i in range(1, num_shells + 1)],
+        )
         plt.xticks(ticks)
         plt.xlabel("Number of Neighbors")
         plt.legend(title="Shell")
@@ -419,24 +435,31 @@ def shell_distances(self, num_shells=4):
         Args:
             num_shells (int): maximum shell to plot
         """
-        if not self._train.has_array("shells") or not self._train.has_array("distances"):
+        if not self._train.has_array("shells") or not self._train.has_array(
+            "distances"
+        ):
             raise ValueError(
-                    "TrainingContainer contains no neighbor information, call TrainingContainer.get_neighbors first!"
+                "TrainingContainer contains no neighbor information, call TrainingContainer.get_neighbors first!"
             )
-        dists = self._train.get_array('distances')
+        dists = self._train.get_array("distances")
         R = dists.flatten()
-        shells = self._train.get_array('shells')
+        shells = self._train.get_array("shells")
         S = shells.ravel()
-        d = pd.DataFrame({"distance": R[S < num_shells + 1], "shells": S[S < num_shells + 1]})
-        sns.violinplot(y=d.shells, x=d.distance, scale='width', orient='h')
+        d = pd.DataFrame(
+            {"distance": R[S < num_shells + 1], "shells": S[S < num_shells + 1]}
+        )
+        sns.violinplot(y=d.shells, x=d.distance, scale="width", orient="h")
         plt.xlabel(r"Distance [$\AA$]")
         plt.ylabel("Shell")
 
+
 class TrainingStorage(StructureStorage):
     def __init__(self):
         super().__init__()
         self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
-        self.add_array("forces", shape=(3,), dtype=np.float64, per="element", fill=np.nan)
+        self.add_array(
+            "forces", shape=(3,), dtype=np.float64, per="element", fill=np.nan
+        )
         # save stress in voigt notation
         self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
         self._table_cache = None
@@ -444,19 +467,18 @@ def __init__(self):
     @property
     def _table(self):
         if self._table_cache is None or len(self._table_cache) != len(self):
-            self._table_cache = pd.DataFrame({
-                "name":             [self.get_array("identifier", i)
-                                        for i in range(len(self))],
-                "atoms":            [self.get_structure(i)
-                                        for i in range(len(self))],
-                "energy":           [self.get_array("energy", i)
-                                        for i in range(len(self))],
-                "forces":           [self.get_array("forces", i)
-                                        for i in range(len(self))],
-                "stress":           [self.get_array("stress", i)
-                                        for i in range(len(self))],
-            })
-            self._table_cache["number_of_atoms"] = [len(s) for s in self._table_cache.atoms]
+            self._table_cache = pd.DataFrame(
+                {
+                    "name": [self.get_array("identifier", i) for i in range(len(self))],
+                    "atoms": [self.get_structure(i) for i in range(len(self))],
+                    "energy": [self.get_array("energy", i) for i in range(len(self))],
+                    "forces": [self.get_array("forces", i) for i in range(len(self))],
+                    "stress": [self.get_array("stress", i) for i in range(len(self))],
+                }
+            )
+            self._table_cache["number_of_atoms"] = [
+                len(s) for s in self._table_cache.atoms
+            ]
         return self._table_cache
 
     def to_pandas(self):
@@ -502,11 +524,23 @@ def include_job(self, job, iteration_step=-1):
         if stress is not None:
             stress = np.asarray(stress)
             if stress.shape == (3, 3):
-                stress = np.array([stress[0, 0], stress[1 ,1], stress[2, 2],
-                                   stress[1, 2], stress[0, 2], stress[0, 1]])
-        self.include_structure(job.get_structure(iteration_step=iteration_step),
-                               energy=energy, forces=forces, stress=stress,
-                               name=job.name)
+                stress = np.array(
+                    [
+                        stress[0, 0],
+                        stress[1, 1],
+                        stress[2, 2],
+                        stress[1, 2],
+                        stress[0, 2],
+                        stress[0, 1],
+                    ]
+                )
+        self.include_structure(
+            job.get_structure(iteration_step=iteration_step),
+            energy=energy,
+            forces=forces,
+            stress=stress,
+            name=job.name,
+        )
 
     @deprecate("Use add_structure instead")
     def include_structure(self, structure, energy, forces=None, stress=None, name=None):
@@ -523,10 +557,13 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        self.add_structure(structure, energy, identifier=name, forces=forces, stress=stress)
+        self.add_structure(
+            structure, energy, identifier=name, forces=forces, stress=stress
+        )
 
-
-    def add_structure(self, structure, energy, identifier=None, forces=None, stress=None, **arrays):
+    def add_structure(
+        self, structure, energy, identifier=None, forces=None, stress=None, **arrays
+    ):
         data = {"energy": energy}
         if forces is not None:
             data["forces"] = forces
@@ -535,11 +572,17 @@ def add_structure(self, structure, energy, identifier=None, forces=None, stress=
         super().add_structure(structure, identifier, **data)
         if self._table_cache:
             self._table = self._table.append(
-                    {"name": identifier, "atoms": structure, "energy": energy, "forces": forces, "stress": stress,
-                     "number_of_atoms": len(structure)},
-                    ignore_index=True)
+                {
+                    "name": identifier,
+                    "atoms": structure,
+                    "energy": energy,
+                    "forces": forces,
+                    "stress": stress,
+                    "number_of_atoms": len(structure),
+                },
+                ignore_index=True,
+            )
 
-        
     def include_dataset(self, dataset):
         """
         Add a pandas DataFrame to the saved structures.

From ca9c4e749137767ee616ebc6cba5dd5376078b81 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 21 Mar 2022 11:24:12 +0000
Subject: [PATCH 052/434] Bump moto from 3.1.0 to 3.1.1

Bumps [moto](https://github.com/spulec/moto) from 3.1.0 to 3.1.1.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.0...3.1.1)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 28eb6aa84..f432570d3 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.18', 
-            'moto==3.1.0'
+            'moto==3.1.1'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From ed267757ff10ce4eead0245a8ff81405b02e6fc6 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 21 Mar 2022 11:24:28 +0000
Subject: [PATCH 053/434] Bump pyiron-base from 0.5.7 to 0.5.8

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.7 to 0.5.8.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.7...pyiron_base-0.5.8)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 28eb6aa84..792660a58 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.3',
-        'pyiron_base==0.5.7',
+        'pyiron_base==0.5.8',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.7'

From 4958afa3ac248c943d442333a82af1ffe24360f6 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 21 Mar 2022 11:24:28 +0000
Subject: [PATCH 054/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 381d2bed7..3c8280499 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.18
-- moto =3.1.0
+- moto =3.1.1

From e6508197479e854b4b5b3548fd8a63f0053d0fe4 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 21 Mar 2022 11:24:46 +0000
Subject: [PATCH 055/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 381d2bed7..a0918d9ea 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.3
-- pyiron_base =0.5.7
+- pyiron_base =0.5.8
 - pyiron_atomistics =0.2.40
 - pyparsing =3.0.7
 - scipy =1.8.0

From 551fcbdd7c53bc84a35b8fd6f1b0ecbbc5d5ebfa Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 21 Mar 2022 14:01:43 +0000
Subject: [PATCH 056/434] Bump boto3 from 1.21.18 to 1.21.22

Bumps [boto3](https://github.com/boto/boto3) from 1.21.18 to 1.21.22.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.18...1.21.22)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index ad74a06cf..f42ebda8b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.18', 
+            'boto3==1.21.22', 
             'moto==3.1.1'
         ],
     },

From 9b872a2c1e0c3d0b4a045529b4c93691d8620f08 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 21 Mar 2022 14:01:59 +0000
Subject: [PATCH 057/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index c42e73814..c464aa92a 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.18
+- boto3 =1.21.22
 - moto =3.1.1

From 76239fe4dafc05defe9fea531dbf2fb4c573242c Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 22 Mar 2022 11:21:32 +0100
Subject: [PATCH 058/434] Forward StructureStorage.sample to TrainingContainer

---
 .../atomistics/job/trainingcontainer.py       | 26 +++++++++++++++++++
 1 file changed, 26 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 076c7828d..5aeead516 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -28,6 +28,7 @@
 Fe_bcc  ...
 """
 
+from typing import Callable
 from warnings import catch_warnings
 
 import numpy as np
@@ -195,6 +196,31 @@ def from_hdf(self, hdf=None, group_name=None):
             if hdf_version == "0.3.0":
                 self.input.from_hdf(self.project_hdf5, "parameters")
 
+    def sample(self, name: str, selector: Callable[[StructureStorage, int], bool]) -> "TrainingContainer":
+        """
+        Create a new TrainingContainer with structures filtered by selector.
+
+        `self` must have status `finished`.  `selector` is passed the underlying :class:`StructureStorage` of this
+        container and the index of the structure and return a boolean whether to include the structure in the new
+        container or not.  The new container is saved and run.
+
+        Args:
+            name (str): name of the new TrainingContainer
+            selector (Callable[[StructureStorage, int], bool]): callable that selects structure to include
+
+        Returns:
+            :class:`.TrainingContainer`: new container with selected structures
+
+        Raises:
+            ValueError: if a job with the given `name` already exists.
+        """
+        cont = self.project.create.job.TrainingContainer(name)
+        if not cont.status.initialized:
+            raise ValueError(f"Job '{name}' already exists with status: {cont.status}!")
+        cont._container = self._container.sample(selector)
+        cont.run()
+        return cont
+
     @property
     def plot(self):
         """

From 49150312d8520d901af0f02a82e33d955cd1acbe Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 23 Mar 2022 17:20:58 +0100
Subject: [PATCH 059/434] interactive update

---
 .../atomistics/atomicrex/general_input.py          |  2 +-
 pyiron_contrib/atomistics/atomicrex/interactive.py | 14 ++++++--------
 2 files changed, 7 insertions(+), 9 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 04b687b71..93d479087 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -711,7 +711,7 @@ def to_hdf(self, hdf, group_name):
 
     def from_hdf(self, hdf, group_name):
         with hdf.open(group_name) as h:
-            self._type_to_hdf(h)
+            #self._type_from_hdf(h)
             self.global_minimizer = h["global_minimizer"]
 
     def _type_to_hdf(self, hdf):
diff --git a/pyiron_contrib/atomistics/atomicrex/interactive.py b/pyiron_contrib/atomistics/atomicrex/interactive.py
index 87134041b..d77df05c9 100644
--- a/pyiron_contrib/atomistics/atomicrex/interactive.py
+++ b/pyiron_contrib/atomistics/atomicrex/interactive.py
@@ -87,12 +87,13 @@ def run_if_interactive(self):
         if isinstance(self.input.fit_algorithm, ScipyAlgorithm):
             self._scipy_run()
             # sleep between running and collecting so atomicrex output is flushed to file
-            time.sleep(2.0)
+            ## close to flush outputs to file
+            self.interactive_close()
             self._scipy_collect(cwd=self.path)
         else:
             self._interactive_library.perform_fitting()
-            ## Delete the atomicrex object at the end to flush outputs to file
-            del self._interactive_library
+            ## close to flush outputs to file
+            self.interactive_close()
             self.collect_output(cwd=self.path)
 
     def _scipy_run(self):
@@ -111,15 +112,12 @@ def _scipy_run(self):
                 **self.input.fit_algorithm.global_minimizer_kwargs,
             )
 
-        self._interactive_library.set_potential_parameters(res.x)
+        #self._interactive_library.set_potential_parameters(res.x)
         self.output.residual = self._interactive_library.calculate_residual()
         self.output.iterations = res.nit
-        print(res)
         self._interactive_library.print_potential_parameters()
         self._interactive_library.print_properties()
         self._interactive_library.output_results()
-        ## Delete the atomicrex object at the end to flush outputs to file
-        del self._interactive_library
         return res
 
     def _scipy_collect(self, cwd=None):
@@ -129,7 +127,7 @@ def _scipy_collect(self, cwd=None):
         """
         if cwd is None:
             cwd = self.working_directory
-        if self.input.__version__ == "0.1.0":
+        if self.input.__version__ >= "0.1.0":
             filepath = f"{cwd}/atomicrex.out"
 
         params_triggered = False

From e399943aac7df4f79332bba5b942c2d4a2835d28 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Fri, 25 Mar 2022 06:30:06 +0000
Subject: [PATCH 060/434] Change name of unit test workflow

---
 .github/workflows/unittests.yml | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/.github/workflows/unittests.yml b/.github/workflows/unittests.yml
index fae31731a..241cd3b11 100644
--- a/.github/workflows/unittests.yml
+++ b/.github/workflows/unittests.yml
@@ -1,8 +1,7 @@
 # This workflow will install Python dependencies, run tests and lint with a variety of Python versions
 # For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
 
-name: Python package
-
+name: Unit Tests
 on:
   push:
     branches: [ master ]

From a28eacfb5dd25d5e4197fb51e9f519f97fbe3579 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 28 Mar 2022 11:05:46 +0000
Subject: [PATCH 061/434] Bump boto3 from 1.21.22 to 1.21.27

Bumps [boto3](https://github.com/boto/boto3) from 1.21.22 to 1.21.27.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.22...1.21.27)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index f42ebda8b..a1036e4c7 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.22', 
+            'boto3==1.21.27', 
             'moto==3.1.1'
         ],
     },

From a261206f89c8d9c8ccfb7801fa12a1d17cc54343 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 28 Mar 2022 11:06:04 +0000
Subject: [PATCH 062/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index c464aa92a..9361e7519 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.22
+- boto3 =1.21.27
 - moto =3.1.1

From eb70f6a695f3b7b77dc5d2396fdf7b8632876d54 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 28 Mar 2022 13:28:57 +0000
Subject: [PATCH 063/434] Bump moto from 3.1.1 to 3.1.3

Bumps [moto](https://github.com/spulec/moto) from 3.1.1 to 3.1.3.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.1...3.1.3)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index a1036e4c7..cd160a187 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.27', 
-            'moto==3.1.1'
+            'moto==3.1.3'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 60f30351e73f9b05b40925952fa98328c41672d6 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 28 Mar 2022 13:43:06 +0000
Subject: [PATCH 064/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 9361e7519..ec5c66483 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.27
-- moto =3.1.1
+- moto =3.1.3

From a612d069c55298bbc5e299fe6c4b697da4905e5a Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 29 Mar 2022 11:15:01 +0200
Subject: [PATCH 065/434] write seed to xml

---
 pyiron_contrib/atomistics/atomicrex/general_input.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 04b687b71..b70d70d6e 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -637,6 +637,8 @@ def _to_xml_element(self):
             nlopt.set("ftol_abs", f"{self.ftol_abs}")
         if self.xtol_rel is not None:
             nlopt.set("xtol_rel", f"{self.xtol_rel}")
+        if self.seed is not None:
+            nlopt.set("seed", f"{self.seed}")
         return nlopt
 
 

From e2f6fd147dc1ebb10d36e4024a0a25b084a1cee1 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 29 Mar 2022 17:00:45 +0200
Subject: [PATCH 066/434] Correctly pass identifier in
 TrainingStorage.include_dataset

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 40503f98d..503960d14 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -623,7 +623,7 @@ def include_dataset(self, dataset):
         self._table_cache = self._table.append(dataset, ignore_index=True)
         # in case given dataset has more columns than the necessary ones, swallow/ignore them in *_
         for name, atoms, energy, forces, stress, *_ in dataset.itertuples(index=False):
-            self.add_structure(atoms, name, energy=energy, forces=forces, stress=stress)
+            self.add_structure(atoms, energy=energy, identifier=name, forces=forces, stress=stress)
 
     def to_list(self, filter_function=None):
         """

From 9d219322bf10b19dda1a6ede8c6bf35a86c877e1 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 29 Mar 2022 17:07:16 +0200
Subject: [PATCH 067/434] Correctly check for None

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 503960d14..549992e98 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -596,7 +596,7 @@ def add_structure(
         if stress is not None:
             data["stress"] = stress
         super().add_structure(structure, identifier, **data)
-        if self._table_cache:
+        if self._table_cache is not None:
             self._table = self._table.append(
                 {
                     "name": identifier,

From d8f7661e044befb56b500c38bf6da3543229008a Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 29 Mar 2022 17:15:45 +0200
Subject: [PATCH 068/434] Remove _table property

---
 .../atomistics/job/trainingcontainer.py       | 40 +++++++++----------
 1 file changed, 18 insertions(+), 22 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 549992e98..377dbc123 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -490,23 +490,6 @@ def __init__(self):
         self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
         self._table_cache = None
 
-    @property
-    def _table(self):
-        if self._table_cache is None or len(self._table_cache) != len(self):
-            self._table_cache = pd.DataFrame(
-                {
-                    "name": [self.get_array("identifier", i) for i in range(len(self))],
-                    "atoms": [self.get_structure(i) for i in range(len(self))],
-                    "energy": [self.get_array("energy", i) for i in range(len(self))],
-                    "forces": [self.get_array("forces", i) for i in range(len(self))],
-                    "stress": [self.get_array("stress", i) for i in range(len(self))],
-                }
-            )
-            self._table_cache["number_of_atoms"] = [
-                len(s) for s in self._table_cache.atoms
-            ]
-        return self._table_cache
-
     def to_pandas(self):
         """
         Export list of structure to pandas table for external fitting codes.
@@ -522,7 +505,20 @@ def to_pandas(self):
         Returns:
             :class:`pandas.DataFrame`: collected structures
         """
-        return self._table
+        if self._table_cache is None or len(self._table_cache) != len(self):
+            self._table_cache = pd.DataFrame(
+                {
+                    "name": [self.get_array("identifier", i) for i in range(len(self))],
+                    "atoms": [self.get_structure(i) for i in range(len(self))],
+                    "energy": [self.get_array("energy", i) for i in range(len(self))],
+                    "forces": [self.get_array("forces", i) for i in range(len(self))],
+                    "stress": [self.get_array("stress", i) for i in range(len(self))],
+                }
+            )
+            self._table_cache["number_of_atoms"] = [
+                len(s) for s in self._table_cache.atoms
+            ]
+        return self._table_cache
 
     def include_job(self, job, iteration_step=-1):
         """
@@ -597,7 +593,7 @@ def add_structure(
             data["stress"] = stress
         super().add_structure(structure, identifier, **data)
         if self._table_cache is not None:
-            self._table = self._table.append(
+            self._table_cache = self._table_cache.append(
                 {
                     "name": identifier,
                     "atoms": structure,
@@ -620,7 +616,7 @@ def include_dataset(self, dataset):
             - forces (Nx3 array of float): per atom forces, where N is the number of atoms in the structure
             - stress (6 array of float): per structure stress in voigt notation
         """
-        self._table_cache = self._table.append(dataset, ignore_index=True)
+        self._table_cache = self._table_cache.append(dataset, ignore_index=True)
         # in case given dataset has more columns than the necessary ones, swallow/ignore them in *_
         for name, atoms, energy, forces, stress, *_ in dataset.itertuples(index=False):
             self.add_structure(atoms, energy=energy, identifier=name, forces=forces, stress=stress)
@@ -636,9 +632,9 @@ def to_list(self, filter_function=None):
             tuple: list of structures, energies, forces, and the number of atoms
         """
         if filter_function is None:
-            data_table = self._table
+            data_table = self._table_cache
         else:
-            data_table = filter_function(self._table)
+            data_table = filter_function(self._table_cache)
         structure_list = data_table.atoms.to_list()
         energy_list = data_table.energy.to_list()
         force_list = data_table.forces.to_list()

From a9e2a89d6a80d4c4c0f4b84561ad68011f453af9 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 29 Mar 2022 17:18:35 +0200
Subject: [PATCH 069/434] Initialize table cache

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 377dbc123..867a220dd 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -489,6 +489,7 @@ def __init__(self):
         # save stress in voigt notation
         self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
         self._table_cache = None
+        self.to_pandas()
 
     def to_pandas(self):
         """

From 87f0fcb906bd7a21ec8cc9b99f825b7dcf35379c Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 10:10:47 +0200
Subject: [PATCH 070/434] first impl

---
 .../atomistics/atomicrex/potential_factory.py | 171 ++++++++++++++++++
 1 file changed, 171 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index 28955a796..c0de521ab 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -37,6 +37,22 @@ def eam_potential(
             species=species,
         )
 
+    @staticmethod
+    def adp_potential(
+        identifier="ADP",
+        export_file="output.adp.fs",
+        rho_range_factor=2.0,
+        resolution=10000,
+        species=["*", "*"],
+    ):
+        return ADPotential(
+            identifier=identifier,
+            export_file=export_file,
+            rho_range_factor=rho_range_factor,
+            resolution=resolution,
+            species=species,
+        )
+
     @staticmethod
     def meam_potential(identifier="MEAM", export_file="meam.out", species=["*", "*"]):
         return MEAMPotential(
@@ -766,6 +782,161 @@ def count_local_extrema(
         return extrema_dict
 
 
+class ADPotential(AbstractPotential, EAMlikeMixin):
+    """
+    Angular dependent potential.
+    Usage: Create using the potential factory class.
+    Add functions defined using the function_factory
+    to self.pair_interactions, self.electron_densities
+    and self.embedding_energies, self.u_functions and
+    self.w_functions in dictionary style,
+    using the identifier of the function as key.
+    Example:
+    eam.pair_interactions["V"] = morse_function
+
+    """
+
+    def __init__(
+        self,
+        init=None,
+        identifier=None,
+        export_file=None,
+        rho_range_factor=None,
+        resolution=None,
+        species=None,
+    ):
+
+        super().__init__(init=init)
+        if init is None:
+            self.pair_interactions = DataContainer(table_name="pair_interactions")
+            self.electron_densities = DataContainer(table_name="electron_densities")
+            self.embedding_energies = DataContainer(table_name="embedding_energies")
+            self.u_functions = DataContainer(table_name="u_functions")
+            self.w_functions = DataContainer(table_name="w_functions")
+            self.identifier = identifier
+            self.export_file = export_file
+            self.rho_range_factor = rho_range_factor
+            self.resolution = resolution
+            self.species = species
+
+    @property
+    def _function_tuple(self):
+        return (
+            self.pair_interactions,
+            self.electron_densities,
+            self.embedding_energies,
+            self.u_functions,
+            self.w_functions,
+        )
+
+    def _potential_as_pd_df(self, job):
+        """
+        Makes the tabulated eam potential written by atomicrex usable
+        for pyiron lammps jobs.
+        """
+        if self.export_file is None:
+            raise ValueError("export_file must be set to use the potential with lammps")
+
+        species = [el for el in job.input.atom_types.keys()]
+        species_str = ""
+        for s in species:
+            species_str += f"{s} "
+
+        pot = pd.DataFrame(
+            {
+                "Name": f"{self.identifier}",
+                "Filename": [[f"{job.working_directory}/{self.export_file}"]],
+                "Model": ["Custom"],
+                "Species": [species],
+                "Config": [
+                    [
+                        "pair_style adp\n",
+                        f"pair_coeff * * {job.working_directory}/{self.export_file} {species_str}\n",
+                    ]
+                ],
+            }
+        )
+        return pot
+
+    def write_xml_file(self, directory):
+        """
+        Internal function to convert to an xml element
+        """
+        adp = ET.Element("adp")
+        adp.set("id", f"{self.identifier}")
+        adp.set("species-a", f"{self.species[0]}")
+        adp.set("species-b", f"{self.species[1]}")
+
+        if self.export_file:
+            export = ET.SubElement(adp, "export-adp-file")
+            export.set("resolution", f"{self.resolution}")
+            export.set("rho-range-factor", f"{self.rho_range_factor}")
+            export.text = f"{self.export_file}"
+
+        mapping = ET.SubElement(adp, "mapping")
+        functions = ET.SubElement(adp, "functions")
+
+        for pot in self.pair_interactions.values():
+            pair_interaction = ET.SubElement(mapping, "pair-interaction")
+            pair_interaction.set("species-a", f"{pot.species[0]}")
+            pair_interaction.set("species-b", f"{pot.species[1]}")
+            pair_interaction.set("function", f"{pot.identifier}")
+            functions.append(pot._to_xml_element())
+
+        for pot in self.electron_densities.values():
+            electron_density = ET.SubElement(mapping, "electron-density")
+            electron_density.set("species-a", f"{pot.species[0]}")
+            electron_density.set("species-b", f"{pot.species[1]}")
+            electron_density.set("function", f"{pot.identifier}")
+            functions.append(pot._to_xml_element())
+
+        for pot in self.embedding_energies.values():
+            embedding_energy = ET.SubElement(mapping, "embedding-energy")
+            embedding_energy.set("species", f"{pot.species[0]}")
+            embedding_energy.set("function", f"{pot.identifier}")
+            functions.append(pot._to_xml_element())
+
+        for pot in self.u_functions.values():
+            u = ET.SubElement(mapping, "u-function")
+            u.set("species-a", f"{pot.species[0]}")
+            u.set("species-b", f"{pot.species[1]}")
+            u.set("function", f"{pot.identifier}")
+            functions.append(pot._to_xml_element())
+
+        for pot in self.w_functions.values():
+            w = ET.SubElement(mapping, "w-function")
+            w.set("species-a", f"{pot.species[0]}")
+            w.set("species-b", f"{pot.species[1]}")
+            w.set("function", f"{pot.identifier}")
+            functions.append(pot._to_xml_element())
+
+        filename = posixpath.join(directory, "potential.xml")
+        write_pretty_xml(adp, filename)
+
+    def _parse_final_parameters(self, lines):
+        """
+        Internal Function.
+        Parse function parameters from atomicrex output.
+
+        Args:
+            lines (list[str]): atomicrex output lines
+
+        Raises:
+            KeyError: Raises if a parsed parameter can't be matched to a function.
+        """
+        for l in lines:
+            identifier, leftover, value = _parse_parameter_line(l)
+            for functions in self._function_tuple:
+                if identifier in functions:
+                    functions._parse_final_parameter(leftover, value)
+                    continue
+                else:
+                    raise KeyError(
+                        f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
+                        "Fitting parameters of screening functions probably doesn't work right now"
+                    )
+
+
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):
         super().__init__(init=init)

From 798f966622a4ed2a7e460e70a31523249dbd8acd Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 11:59:10 +0200
Subject: [PATCH 071/434] unify potential xml

---
 .../atomistics/atomicrex/potential_factory.py | 74 ++++++++++---------
 1 file changed, 38 insertions(+), 36 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index c0de521ab..a0196ef76 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -571,7 +571,33 @@ def count_parameters(self, enabled_only=True):
             for f in functions.values():
                 parameters += f.count_parameters(enabled_only=enabled_only)
         return parameters
+    
+    @property
+    def _function_tuple(self):
+        raise NotImplementedError("Implement a tuple with functions in subclass")
+    
+    @property
+    def _function_dict(self):
+        raise NotImplementedError("Implement a tuple with functions in subclass")
+
+    def _mapping_functions_xml(self, pot):
+        mappingxml = ET.SubElement(pot, "mapping")
+        functionsxml = ET.SubElement(pot, "functions")
 
+        for k, functions in self._function_dict():
+            for f in functions.values():
+                fxml = ET.SubElement(mappingxml, k)
+                if len(f.species) == 1:
+                    fxml.set("species", f"{f.species[0]}")
+                elif len(f.species) == 2:
+                    fxml.set("species-a", f"{f.species[0]}")
+                    fxml.set("species-b", f"{f.species[1]}")
+                elif len(f.species) == 2:
+                    fxml.set("species-a", f"{f.species[0]}")
+                    fxml.set("species-b", f"{f.species[1]}")
+                    fxml.set("species-c", f"{f.species[2]}")
+                fxml.set("function", f"{f.identifier}")
+                functionsxml.append(f._to_xml_element())
 
 class EAMPotential(AbstractPotential, EAMlikeMixin):
     """
@@ -828,6 +854,16 @@ def _function_tuple(self):
             self.u_functions,
             self.w_functions,
         )
+    
+    @property
+    def _function_dict(self):
+        return {
+            "pair-interaction": self.pair_interactions,
+            "electron-density": self.electron_densities,
+            "embedding-energy": self.embedding_energies,
+            "u-function": self.u_functions,
+            "w-function": self.w_functions,
+        }
 
     def _potential_as_pd_df(self, job):
         """
@@ -873,46 +909,12 @@ def write_xml_file(self, directory):
             export.set("rho-range-factor", f"{self.rho_range_factor}")
             export.text = f"{self.export_file}"
 
-        mapping = ET.SubElement(adp, "mapping")
-        functions = ET.SubElement(adp, "functions")
-
-        for pot in self.pair_interactions.values():
-            pair_interaction = ET.SubElement(mapping, "pair-interaction")
-            pair_interaction.set("species-a", f"{pot.species[0]}")
-            pair_interaction.set("species-b", f"{pot.species[1]}")
-            pair_interaction.set("function", f"{pot.identifier}")
-            functions.append(pot._to_xml_element())
-
-        for pot in self.electron_densities.values():
-            electron_density = ET.SubElement(mapping, "electron-density")
-            electron_density.set("species-a", f"{pot.species[0]}")
-            electron_density.set("species-b", f"{pot.species[1]}")
-            electron_density.set("function", f"{pot.identifier}")
-            functions.append(pot._to_xml_element())
-
-        for pot in self.embedding_energies.values():
-            embedding_energy = ET.SubElement(mapping, "embedding-energy")
-            embedding_energy.set("species", f"{pot.species[0]}")
-            embedding_energy.set("function", f"{pot.identifier}")
-            functions.append(pot._to_xml_element())
-
-        for pot in self.u_functions.values():
-            u = ET.SubElement(mapping, "u-function")
-            u.set("species-a", f"{pot.species[0]}")
-            u.set("species-b", f"{pot.species[1]}")
-            u.set("function", f"{pot.identifier}")
-            functions.append(pot._to_xml_element())
-
-        for pot in self.w_functions.values():
-            w = ET.SubElement(mapping, "w-function")
-            w.set("species-a", f"{pot.species[0]}")
-            w.set("species-b", f"{pot.species[1]}")
-            w.set("function", f"{pot.identifier}")
-            functions.append(pot._to_xml_element())
+        self._mapping_functions_xml(adp)
 
         filename = posixpath.join(directory, "potential.xml")
         write_pretty_xml(adp, filename)
 
+
     def _parse_final_parameters(self, lines):
         """
         Internal Function.

From c47a5b7e9e5daecff753460ab902f318f4a37c85 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 13:05:17 +0200
Subject: [PATCH 072/434] function dict iter

---
 pyiron_contrib/atomistics/atomicrex/potential_factory.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index a0196ef76..3fedb296e 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -584,7 +584,7 @@ def _mapping_functions_xml(self, pot):
         mappingxml = ET.SubElement(pot, "mapping")
         functionsxml = ET.SubElement(pot, "functions")
 
-        for k, functions in self._function_dict():
+        for k, functions in self._function_dict.items():
             for f in functions.values():
                 fxml = ET.SubElement(mappingxml, k)
                 if len(f.species) == 1:
@@ -914,7 +914,6 @@ def write_xml_file(self, directory):
         filename = posixpath.join(directory, "potential.xml")
         write_pretty_xml(adp, filename)
 
-
     def _parse_final_parameters(self, lines):
         """
         Internal Function.

From 7c0c911953b19a0879353e1a8416341e77fc39cf Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 13:31:10 +0200
Subject: [PATCH 073/434] parsing

---
 .../atomistics/atomicrex/function_factory.py  |  4 +-
 .../atomistics/atomicrex/potential_factory.py | 47 ++++++++++---------
 2 files changed, 26 insertions(+), 25 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index eef189dbf..8222a2a07 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -244,7 +244,7 @@ def MishinCuRho(identifier, a, r1, r2, beta1, beta2, species=["*", "*"]):
         return MishinCuRho(identifier, a, r1, r2, beta1, beta2, species)
 
     @staticmethod
-    def MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species=["*", "*"]):
+    def MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species=["*"]):
         return MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species)
 
     @staticmethod
@@ -1134,7 +1134,7 @@ def __init__(
         q4=None,
         Q1=None,
         Q2=None,
-        species=["*", "*"],
+        species=["*"],
     ):
         super().__init__(identifier, species=species, is_screening_function=False)
         self.parameters.add_parameter(
diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index 3fedb296e..ae6669af7 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -599,6 +599,30 @@ def _mapping_functions_xml(self, pot):
                 fxml.set("function", f"{f.identifier}")
                 functionsxml.append(f._to_xml_element())
 
+    def _parse_final_parameters(self, lines):
+        """
+        Internal Function.
+        Parse function parameters from atomicrex output.
+
+        Args:
+            lines (list[str]): atomicrex output lines
+
+        Raises:
+            KeyError: Raises if a parsed parameter can't be matched to a function.
+        """
+        for l in lines:
+            identifier, leftover, value = _parse_parameter_line(l)
+            for functions in self._function_tuple:
+                if identifier in functions:
+                    functions[identifier]._parse_final_parameter(leftover, value)
+                    continue
+                else:
+                    raise KeyError(
+                        f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
+                        "Fitting parameters of screening functions probably doesn't work right now"
+                    )
+
+
 class EAMPotential(AbstractPotential, EAMlikeMixin):
     """
     Embedded-Atom-Method potential.
@@ -914,29 +938,6 @@ def write_xml_file(self, directory):
         filename = posixpath.join(directory, "potential.xml")
         write_pretty_xml(adp, filename)
 
-    def _parse_final_parameters(self, lines):
-        """
-        Internal Function.
-        Parse function parameters from atomicrex output.
-
-        Args:
-            lines (list[str]): atomicrex output lines
-
-        Raises:
-            KeyError: Raises if a parsed parameter can't be matched to a function.
-        """
-        for l in lines:
-            identifier, leftover, value = _parse_parameter_line(l)
-            for functions in self._function_tuple:
-                if identifier in functions:
-                    functions._parse_final_parameter(leftover, value)
-                    continue
-                else:
-                    raise KeyError(
-                        f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
-                        "Fitting parameters of screening functions probably doesn't work right now"
-                    )
-
 
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):

From c9e7e853dd46f0ae5d5a7a31f3696172a1af3c82 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 13:38:39 +0200
Subject: [PATCH 074/434] parsing

---
 pyiron_contrib/atomistics/atomicrex/potential_factory.py | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index ae6669af7..76301d2c2 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -599,7 +599,7 @@ def _mapping_functions_xml(self, pot):
                 fxml.set("function", f"{f.identifier}")
                 functionsxml.append(f._to_xml_element())
 
-    def _parse_final_parameters(self, lines):
+    def _eam_parse_final_parameters(self, lines):
         """
         Internal Function.
         Parse function parameters from atomicrex output.
@@ -938,6 +938,8 @@ def write_xml_file(self, directory):
         filename = posixpath.join(directory, "potential.xml")
         write_pretty_xml(adp, filename)
 
+    def _parse_final_parameters(self, lines):
+        return super()._eam_parse_final_parameters(lines)
 
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):

From d305ef9ff23d2c9a6a45323e442cef9dcce94255 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 13:48:18 +0200
Subject: [PATCH 075/434] self not super

---
 pyiron_contrib/atomistics/atomicrex/potential_factory.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index 76301d2c2..7b6a71d89 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -939,7 +939,7 @@ def write_xml_file(self, directory):
         write_pretty_xml(adp, filename)
 
     def _parse_final_parameters(self, lines):
-        return super()._eam_parse_final_parameters(lines)
+        return self._eam_parse_final_parameters(lines)
 
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):

From 3e2e2885662d63f84fb648cdd4e331b5473defb1 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 13:57:34 +0200
Subject: [PATCH 076/434] test

---
 .../atomistics/atomicrex/potential_factory.py | 23 +++++++++++++++++++
 1 file changed, 23 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index 7b6a71d89..22672e27f 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -941,6 +941,29 @@ def write_xml_file(self, directory):
     def _parse_final_parameters(self, lines):
         return self._eam_parse_final_parameters(lines)
 
+    def _eam_parse_final_parameters(self, lines):
+        """
+        Internal Function.
+        Parse function parameters from atomicrex output.
+
+        Args:
+            lines (list[str]): atomicrex output lines
+
+        Raises:
+            KeyError: Raises if a parsed parameter can't be matched to a function.
+        """
+        for l in lines:
+            identifier, leftover, value = _parse_parameter_line(l)
+            for functions in self._function_tuple:
+                if identifier in functions:
+                    functions[identifier]._parse_final_parameter(leftover, value)
+                    continue
+                else:
+                    raise KeyError(
+                        f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
+                        "Fitting parameters of screening functions probably doesn't work right now"
+                    )
+
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):
         super().__init__(init=init)

From 2591a0066f101cbde37658345540bf339b93cf31 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 3 Apr 2022 14:05:02 +0200
Subject: [PATCH 077/434] parsing

---
 .../atomistics/atomicrex/potential_factory.py | 36 ++++---------------
 1 file changed, 7 insertions(+), 29 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index 22672e27f..d0cc0f1f4 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -612,15 +612,16 @@ def _eam_parse_final_parameters(self, lines):
         """
         for l in lines:
             identifier, leftover, value = _parse_parameter_line(l)
+            found = False
             for functions in self._function_tuple:
                 if identifier in functions:
                     functions[identifier]._parse_final_parameter(leftover, value)
-                    continue
-                else:
-                    raise KeyError(
-                        f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
-                        "Fitting parameters of screening functions probably doesn't work right now"
-                    )
+                    found = True
+            if not found:
+                raise KeyError(
+                    f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
+                    "Fitting parameters of screening functions probably doesn't work right now"
+                )
 
 
 class EAMPotential(AbstractPotential, EAMlikeMixin):
@@ -941,29 +942,6 @@ def write_xml_file(self, directory):
     def _parse_final_parameters(self, lines):
         return self._eam_parse_final_parameters(lines)
 
-    def _eam_parse_final_parameters(self, lines):
-        """
-        Internal Function.
-        Parse function parameters from atomicrex output.
-
-        Args:
-            lines (list[str]): atomicrex output lines
-
-        Raises:
-            KeyError: Raises if a parsed parameter can't be matched to a function.
-        """
-        for l in lines:
-            identifier, leftover, value = _parse_parameter_line(l)
-            for functions in self._function_tuple:
-                if identifier in functions:
-                    functions[identifier]._parse_final_parameter(leftover, value)
-                    continue
-                else:
-                    raise KeyError(
-                        f"Can't find {identifier} in potential, probably something went wrong during parsing.\n"
-                        "Fitting parameters of screening functions probably doesn't work right now"
-                    )
-
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):
         super().__init__(init=init)

From 2eebed0c1fc1d26294509b376daa80def5857799 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Apr 2022 11:06:51 +0000
Subject: [PATCH 078/434] Bump moto from 3.1.3 to 3.1.4

Bumps [moto](https://github.com/spulec/moto) from 3.1.3 to 3.1.4.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.3...3.1.4)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index cd160a187..b76e898df 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.27', 
-            'moto==3.1.3'
+            'moto==3.1.4'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From eb89f279ac9e576767c37ffea0a541b3717c37c3 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Apr 2022 11:06:59 +0000
Subject: [PATCH 079/434] Bump pyiron-base from 0.5.8 to 0.5.9

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.8 to 0.5.9.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.8...pyiron_base-0.5.9)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index cd160a187..85a5bf035 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.3',
-        'pyiron_base==0.5.8',
+        'pyiron_base==0.5.9',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.7'

From 42e41a9e90137ffa9b71c1a0adf1663b6125b010 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Apr 2022 11:07:10 +0000
Subject: [PATCH 080/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index ec5c66483..f00864665 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.27
-- moto =3.1.3
+- moto =3.1.4

From b3a8e684e887eb7069d0368b1f7277748ac921b0 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Apr 2022 11:10:19 +0000
Subject: [PATCH 081/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index ec5c66483..44024e7db 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.3
-- pyiron_base =0.5.8
+- pyiron_base =0.5.9
 - pyiron_atomistics =0.2.40
 - pyparsing =3.0.7
 - scipy =1.8.0

From 6ea5c2cedf29c194e188c78645153e25d761653c Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Mon, 4 Apr 2022 13:53:00 +0200
Subject: [PATCH 082/434] black formatting

---
 pyiron_contrib/atomistics/atomicrex/potential_factory.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index d0cc0f1f4..9b39f20df 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -571,11 +571,11 @@ def count_parameters(self, enabled_only=True):
             for f in functions.values():
                 parameters += f.count_parameters(enabled_only=enabled_only)
         return parameters
-    
+
     @property
     def _function_tuple(self):
         raise NotImplementedError("Implement a tuple with functions in subclass")
-    
+
     @property
     def _function_dict(self):
         raise NotImplementedError("Implement a tuple with functions in subclass")
@@ -879,7 +879,7 @@ def _function_tuple(self):
             self.u_functions,
             self.w_functions,
         )
-    
+
     @property
     def _function_dict(self):
         return {
@@ -942,6 +942,7 @@ def write_xml_file(self, directory):
     def _parse_final_parameters(self, lines):
         return self._eam_parse_final_parameters(lines)
 
+
 class MEAMPotential(AbstractPotential, EAMlikeMixin):
     def __init__(self, init=None, identifier=None, export_file=None, species=None):
         super().__init__(init=init)

From 2515402c76389250581a62c1ffe5a1e48d9fffcd Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Apr 2022 13:21:20 +0000
Subject: [PATCH 083/434] Bump pyiron-atomistics from 0.2.40 to 0.2.41

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.40 to 0.2.41.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.40...pyiron_atomistics-0.2.41)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 625a9d72c..e8ec89159 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.40',
+            'pyiron_atomistics==0.2.41',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 7fb5bbfcc61d4ad1751ca2473a8cb8b437e95c86 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Apr 2022 13:21:53 +0000
Subject: [PATCH 084/434] Bump boto3 from 1.21.27 to 1.21.32

Bumps [boto3](https://github.com/boto/boto3) from 1.21.27 to 1.21.32.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.27...1.21.32)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 625a9d72c..77c975131 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.27', 
+            'boto3==1.21.32', 
             'moto==3.1.4'
         ],
     },

From 0e3ba890f6e240f3744fd79d8d0f0dada8410c9a Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Apr 2022 13:25:19 +0000
Subject: [PATCH 085/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 864f4a789..f25374378 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.3
 - pyiron_base =0.5.9
-- pyiron_atomistics =0.2.40
+- pyiron_atomistics =0.2.41
 - pyparsing =3.0.7
 - scipy =1.8.0
 - seaborn =0.11.2

From feb22d334693e938cec4706acc967b384217211f Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Apr 2022 13:28:06 +0000
Subject: [PATCH 086/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 864f4a789..ff6a2e202 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.27
+- boto3 =1.21.32
 - moto =3.1.4

From cd9518ef8bc8ac377d82ddbf9a8a450a4550f29b Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 6 Apr 2022 10:19:44 +0200
Subject: [PATCH 087/434] cutoff for RsMinusRPown

---
 pyiron_contrib/atomistics/atomicrex/function_factory.py | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index 8222a2a07..fd27649a1 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -983,6 +983,7 @@ def __init__(
         N=None,
         species=None,
         is_screening_function=False,
+        cutoff=None,
     ):
         super().__init__(
             identifier, species=species, is_screening_function=is_screening_function
@@ -1016,7 +1017,11 @@ def func(r):
         return func
 
     def _to_xml_element(self):
-        return super()._to_xml_element(name="RsMinusRPowN")
+        xml = super()._to_xml_element(name="RsMinusRPowN")
+        if self.cutoff is not None:
+            cutoff = ET.SubElement(xml, "cutoff")
+            cutoff.text = f"{self.cutoff}"
+        return xml
 
 
 class Constant(SpecialFunction):

From 7869976a6f4d8ef75840ced0e859350a5fe5a3a4 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 6 Apr 2022 10:21:00 +0200
Subject: [PATCH 088/434] add to construction func

---
 pyiron_contrib/atomistics/atomicrex/function_factory.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index fd27649a1..37c641198 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -248,8 +248,8 @@ def MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species=["*"]):
         return MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species)
 
     @staticmethod
-    def RsMinusRPowN(identifier, S, rs, N, species=["*", "*"]):
-        return RsMinusRPowN(identifier, S, rs, N, species)
+    def RsMinusRPowN(identifier, S, rs, N, species=["*", "*"], cutoff=None):
+        return RsMinusRPowN(identifier, S, rs, N, species, cutoff=cutoff)
 
     @staticmethod
     def sum(identifier, species=["*", "*"]):

From f0b012e6b45b07c12696286f940098da0758ddf4 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 6 Apr 2022 15:09:17 +0200
Subject: [PATCH 089/434] fix

---
 pyiron_contrib/atomistics/atomicrex/function_factory.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index 37c641198..9b7fa0424 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -988,6 +988,7 @@ def __init__(
         super().__init__(
             identifier, species=species, is_screening_function=is_screening_function
         )
+        self.cutoff=cutoff
         self.parameters.add_parameter(
             "S",
             start_val=S,

From a0d58439fdb8eadf8cdc33606502db1753ebba7d Mon Sep 17 00:00:00 2001
From: usaikia <ujjalsaikia79@gmail.com>
Date: Sun, 10 Apr 2022 15:42:08 +0200
Subject: [PATCH 090/434] Added MeamFit code to pyiron_contrib

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 356 +++++++++++++++++++
 1 file changed, 356 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/meamfit/meamfit.py

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
new file mode 100644
index 000000000..00ede8730
--- /dev/null
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -0,0 +1,356 @@
+# coding: utf-8
+# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+
+from __future__ import print_function
+
+import numpy as np
+import os
+import pandas as pd
+import posixpath
+import shutil
+import random
+from pyiron_base import GenericParameters, GenericJob
+
+__author__ = "Jan Janssen"
+__copyright__ = "Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - " \
+                "Computational Materials Design (CM) Department"
+__version__ = "1.0"
+__maintainer__ = "Jan Janssen"
+__email__ = "janssen@mpie.de"
+__status__ = "development"
+__date__ = "Sep 1, 2017"
+
+
+class MeamFit(GenericJob):
+    def __init__(self, project, job_name):
+        """
+        ExampleJob generating a list of random numbers to simulate energy fluctuations.
+
+        Args:
+            project: Project object (defines path where job will be created and stored)
+            job_name: name of the job (must be unique within this project path)
+        """
+        super(MeamFit, self).__init__(project, job_name)
+        self.__version__ = None
+        self.__name__ = "MeamFit"
+        self.input = MeamFitInput()
+        self._executable_activate()
+        self._potential_performance_dataframe = pd.DataFrame({})
+        self._potential_timings_dataframe = pd.DataFrame({})
+        self._calculation_dataframe = pd.DataFrame({'Job id': [], 'Start config': [], 'End config': [], 'Step': [],
+                                                    'Quantity to fit': [], 'Weights': []})
+        self._calculation_dataframe = self._calculation_dataframe.set_index('Job id')
+
+    @property
+    def calculation_dataframe(self):
+        return self._calculation_dataframe
+
+    @calculation_dataframe.setter
+    def calculation_dataframe(self, df):
+        self._calculation_dataframe = df
+
+    @property
+    def potential_performance_dataframe(self):
+        return self._potential_performance_dataframe
+
+    @property
+    def potential_timings_dataframe(self):
+        return self._potential_timings_dataframe
+
+    @property
+    def potentials(self):
+        return list(self._potential_timings_dataframe.index)
+
+    @property
+    def potential_paths(self):
+        return [posixpath.join(self.working_directory, pot) for pot in self.potentials]
+
+    @property
+    def structure(self):
+        """
+
+        Returns:
+
+        """
+        return None
+
+    @structure.setter
+    def structure(self, structure):
+        """
+
+        Args:
+            structure:
+
+        Returns:
+
+        """
+        raise ValueError('MeamFit has no structure!')
+
+    @property
+    def random_seed(self):
+        incar = self.input['SEED']
+        if incar == 'random':
+            self.input['SEED'] = random.randint(0, 100000)
+            incar = self.input['SEED']
+        return incar
+
+    @random_seed.setter
+    def random_seed(self, seed):
+        self.input['SEED'] = seed
+
+    def set_input_to_read_only(self):
+        """
+        This function enforces read-only mode for the input classes, but it has to be implement in the individual
+        classes.
+        """
+        self.input.read_only = True
+
+    def validate_ready_to_run(self):
+        pass
+
+    def write_input(self):
+        """
+        Call routines that generate the codespecifc input files
+
+        Returns:
+
+        """
+        if self.input['SEED'] == 'random':
+            self.input['SEED'] = random.randint(0, 100000)
+        self.input.write_file(file_name="settings", cwd=self.working_directory)
+        self._write_calc_db(calculation_dataframe=self._calculation_dataframe,
+                            file_name="fitdbse",
+                            cwd=self.working_directory)
+        self._copy_vasprun_xml(cwd=self.working_directory)
+
+    def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_step_delta=10, quantity='E0',
+                           weight=[1.0, 0.0, 0.0]):
+        """
+
+        Args:
+            job_id (int):
+            time_step_start (int): initial timestep - after equilibration
+            time_step_end (int): last timestep to use
+            time_step_delta (int):
+            quantity (str): ['E', 'F'] for fitting the energies use 'E' and 'F' for fitting the forces
+            weight (list): default is one, but for lower temperatures use higher weights [100, 1000]
+
+        Returns:
+
+        """
+        if time_step_end == -1:
+            time_step_end = np.shape(self.project.inspect(int(job_id))['output/generic/cells'])[0]-1
+        if int(job_id) in [int(job) for job in self._calculation_dataframe.index]:
+            self._calculation_dataframe.loc[job_id] = pd.Series({'Start config': time_step_start,
+                                                                 'End config': time_step_end,
+                                                                 'Step': time_step_delta,
+                                                                 'Quantity to fit': quantity,
+                                                                 'Weights': weight})
+        else:
+            df_tmp = pd.DataFrame({'Job id': [int(job_id)],
+                                   'Start config': [time_step_start],
+                                   'End config': [time_step_end],
+                                   'Step': [time_step_delta],
+                                   'Quantity to fit': [quantity],
+                                   'Weights': [weight]})
+            self._calculation_dataframe = pd.concat([self._calculation_dataframe, df_tmp.set_index('Job id')])
+
+    # define routines that collect all output files
+    def collect_output(self):
+        """
+
+        Returns:
+
+        """
+        potential_timings_df = self._collect_timings(file_name='bestoptfuncs', cwd=self.working_directory)
+        self._potential_performance_dataframe = self._collect_potential_performance(cwd=self.working_directory)
+        self._potential_timings_dataframe = self._calculate_std(potential_timings_df,
+                                                                self._potential_performance_dataframe)
+        self.to_hdf()
+
+    def collect_logfiles(self):
+        """
+
+        Returns:
+
+        """
+        pass
+
+    def from_directory(self, directory):
+        if not self.status.finished:
+            self.status.collect = True
+            self._import_directory = directory
+            self.input.read_input(posixpath.join(directory, 'settings'))
+            self._calculation_dataframe = self._read_calc_db(file_name="fitdbse", cwd=directory)
+            self.collect_output()
+            self.status.finished = True
+        else:
+            return
+
+    # define hdf5 input and output
+    def to_hdf(self, hdf=None, group_name=None):
+        """
+
+        Args:
+            hdf:
+            group_name:
+
+        Returns:
+
+        """
+        super(MeamFit, self).to_hdf(hdf=hdf, group_name=group_name)
+        with self.project_hdf5.open("input/parameter") as hdf5_input:
+            self.input.to_hdf(hdf5_input)
+        with self.project_hdf5.open("input") as hdf5_input:
+            hdf5_input['calculation'] = self._calculation_dataframe.reset_index().to_dict(orient='list')
+        with self.project_hdf5.open("output") as hdf5_output:
+            hdf5_output['performance'] = self._potential_performance_dataframe.to_dict(orient='list')
+            hdf5_output['timings'] = self._potential_timings_dataframe.reset_index().to_dict(orient='list')
+
+    def from_hdf(self, hdf=None, group_name=None):
+        """
+
+        Args:
+            hdf:
+            group_name:
+
+        Returns:
+
+        """
+        super(MeamFit, self).from_hdf(hdf=hdf, group_name=group_name)
+        with self.project_hdf5.open("input/parameter") as hdf5_input:
+            self.input.from_hdf(hdf5_input)
+        with self.project_hdf5.open("input") as hdf5_input:
+            self._calculation_dataframe = pd.DataFrame(hdf5_input['calculation']).set_index('Job id')
+        with self.project_hdf5.open("output") as hdf5_output:
+            self._potential_performance_dataframe = pd.DataFrame(hdf5_output['performance'])
+            self._potential_timings_dataframe = pd.DataFrame(hdf5_output['timings'])
+            if 'File' in self._potential_timings_dataframe.columns:
+                self._potential_timings_dataframe = self._potential_timings_dataframe.set_index('File')
+
+    def _copy_vasprun_xml(self, cwd=None):
+        for job_id in self._calculation_dataframe.index:
+            self.project.load(job_id).decompress()
+            working_directory = self.project.get_job_working_directory(int(job_id))
+            shutil.copyfile(posixpath.join(working_directory, 'vasprun.xml'),
+                            posixpath.join(cwd, self._get_vasprun_name(job_id)))
+            self.project.load(job_id).compress()
+
+    @staticmethod
+    def _write_calc_db(calculation_dataframe, file_name="fitdbse", cwd=None):
+        if cwd is not None:
+            file_name = posixpath.join(cwd, file_name)
+        with open(file_name, 'w') as f:
+            f.write(str(len(calculation_dataframe)) + ' # Files | Configs to fit | Quantity to fit | Weights \n')
+            for entry in zip(['vasprun_' + str(int(job_id)) + '.xml' for job_id in calculation_dataframe.index],
+                             [start + 1 for start in calculation_dataframe['Start config']],
+                             [end+1 for end in calculation_dataframe['End config']],
+                             list(calculation_dataframe['Step']),
+                             list(calculation_dataframe['Quantity to fit']),
+                             list(calculation_dataframe['Weights'])):
+                file, start_config, end_config, step, quantity, weight = entry
+                if isinstance(weight, list):
+                    weight = str(weight[0]) + ' ' + str(weight[1]) + ' ' + str(weight[2])
+                f.write(str(file) + ' ' + str(int(start_config)) + '-' + str(int(end_config)) + 's' + str(int(step))
+                        + ' ' + str(quantity) + ' ' + str(weight) + '\n')
+
+    @staticmethod
+    def _get_vasprun_name(job_id):
+        return 'vasprun_' + str(int(job_id)) + '.xml'
+
+    @staticmethod
+    def _read_calc_db(file_name="fitdbse", cwd=None):
+        if cwd is not None:
+            file_name = posixpath.join(cwd, file_name)
+        with open(file_name, 'r') as f:
+            content = f.readlines()
+        names_lst, range_lst, quantity_lst, weight_lst = zip(*[[part for part in line.split(' ') if part != '']
+                                                               for line in content[1:]])
+        start_config_lst, end_config_lst = zip(*[[int(step) for step in step_range.split('-')]
+                                                 for step_range in range_lst])
+        df = pd.DataFrame({'Files': names_lst,
+                           'Start config': start_config_lst,
+                           'End config': end_config_lst,
+                           'Quantity to fit': quantity_lst,
+                           'Weights': [float(weight.split('\n')[0]) for weight in weight_lst]})
+        return df
+
+    @staticmethod
+    def _collect_timings(file_name='bestoptfuncs', cwd=None):
+        if cwd is not None:
+            file_name = posixpath.join(cwd, file_name)
+        with open(file_name, 'r') as f:
+            content = f.readlines()
+        content_table_lst = [line.split() for line in content[1:-2]]
+        content_table_re_lst = list(zip(*content_table_lst))
+        file_name_lst = [file for file in os.listdir(cwd) if 'alloy_' in file]
+        file_name_lst.sort(key=lambda x: int(x.split('_')[-1]))
+        df = pd.DataFrame({'File': file_name_lst,
+                           'Precision': [float(number.replace('D', 'E')) for number in content_table_re_lst[1]],
+                           'Time [h]': [int(number) for number in content_table_re_lst[3]],
+                           'Time [min]': [int(number) for number in content_table_re_lst[5]]})
+        return df.set_index('File')
+
+    @staticmethod
+    def _collect_potential_performance(cwd=None):
+        df = pd.DataFrame({'Potential': [],
+                           'Structure': [],
+                           'fitdata': [],
+                           'truedata': []})
+        files_in_cwd_lst = sorted(os.listdir(cwd))
+        for file in files_in_cwd_lst:
+            if 'datapnts_best' in file:
+                with open(posixpath.join(cwd, file), 'r') as f:
+                    content = f.readlines()
+                data_points_lst = list(zip(*[line.split() for line in content[5:]]))
+                df_new = pd.DataFrame({'Potential': [pot_file for pot_file in files_in_cwd_lst if
+                                                     'alloy_' + str(file).split('_best')[-1] ==
+                                                     pot_file.split('.')[-1]] * len(data_points_lst[0]),
+                                       'Structure': data_points_lst[0],
+                                       'fitdata': [float(number) for number in data_points_lst[1]],
+                                       'truedata': [float(number) for number in data_points_lst[2]]})
+                df = pd.concat([df, df_new])
+        return df
+
+    @staticmethod
+    def _calculate_std(potential_timings_df, potential_performance_df):
+        if isinstance(potential_timings_df, pd.DataFrame):
+            index_lst = potential_timings_df.index.values
+        else:
+            raise TypeError('Unsupported type for potential_lst.')
+        std_lst = [np.std(potential_performance_df[potential_performance_df['Potential'] == ind]['fitdata'].values -
+                          potential_performance_df[potential_performance_df['Potential'] == ind]['truedata'].values)
+                   for ind in index_lst]
+        if 'Std' in potential_timings_df.columns:
+            potential_timings_df = potential_timings_df.drop(columns=['Std'], axis=1)
+        std_df = pd.DataFrame({'Std': std_lst})
+        std_df = std_df.set_index(index_lst)
+        return pd.concat([potential_timings_df, std_df], axis=1)
+
+
+class MeamFitInput(GenericParameters):
+    """
+
+    Args:
+        input_file_name:
+    """
+
+    def __init__(self, input_file_name=None):
+        super(MeamFitInput, self).__init__(input_file_name=input_file_name, table_name="input", comment_char="#",
+                                           separator_char="=")
+
+    def load_default(self):
+        """
+
+        Returns:
+
+        """
+        input_str = '''\
+TYPE=EAM
+SEED=random
+CUTOFF_MAX=5.0
+NTERMS=3
+NTERMS_EMB=3
+'''
+        self.load_string(input_str)

From 92a51b555ffcc6d122c0273ed7d9c3d7d70a5e50 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Apr 2022 11:08:11 +0000
Subject: [PATCH 091/434] Bump boto3 from 1.21.32 to 1.21.37

Bumps [boto3](https://github.com/boto/boto3) from 1.21.32 to 1.21.37.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.32...1.21.37)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c9ababcc0..74c199ce4 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.32', 
+            'boto3==1.21.37', 
             'moto==3.1.4'
         ],
     },

From fc2b2b9cf3e81881efe1ba73a34496d7b344e713 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Apr 2022 11:08:14 +0000
Subject: [PATCH 092/434] Bump pyparsing from 3.0.7 to 3.0.8

Bumps [pyparsing](https://github.com/pyparsing/pyparsing) from 3.0.7 to 3.0.8.
- [Release notes](https://github.com/pyparsing/pyparsing/releases)
- [Changelog](https://github.com/pyparsing/pyparsing/blob/master/CHANGES)
- [Commits](https://github.com/pyparsing/pyparsing/compare/pyparsing_3.0.7...pyparsing_3.0.8)

---
updated-dependencies:
- dependency-name: pyparsing
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c9ababcc0..afe6078b8 100644
--- a/setup.py
+++ b/setup.py
@@ -36,7 +36,7 @@
         'pyiron_base==0.5.9',
         'scipy==1.8.0',
         'seaborn==0.11.2',
-        'pyparsing==3.0.7'
+        'pyparsing==3.0.8'
     ],
     extras_require={
         'atomistic': [

From 919602133aeea7fa9d3d36c205bcb3bcd806e527 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Apr 2022 11:08:18 +0000
Subject: [PATCH 093/434] Bump pyiron-base from 0.5.9 to 0.5.10

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.9 to 0.5.10.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.9...pyiron_base-0.5.10)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c9ababcc0..98baf5559 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.3',
-        'pyiron_base==0.5.9',
+        'pyiron_base==0.5.10',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.7'

From b665de20ff1fd165e89aa229e31e6cb6f60e8ccb Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Apr 2022 11:13:48 +0000
Subject: [PATCH 094/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index b33da3678..c0b643212 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.32
+- boto3 =1.21.37
 - moto =3.1.4

From 0f674c3295214b5a39992eca61a9fec0ae29ba29 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Apr 2022 11:22:23 +0000
Subject: [PATCH 095/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index b33da3678..4c6102f61 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -9,7 +9,7 @@ dependencies:
 - numpy =1.22.3
 - pyiron_base =0.5.9
 - pyiron_atomistics =0.2.41
-- pyparsing =3.0.7
+- pyparsing =3.0.8
 - scipy =1.8.0
 - seaborn =0.11.2
 - scikit-image =0.19.2

From bd0ee34a39765724741f9fa1df06730aa4670a66 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Apr 2022 11:22:40 +0000
Subject: [PATCH 096/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index b33da3678..674112584 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.3
-- pyiron_base =0.5.9
+- pyiron_base =0.5.10
 - pyiron_atomistics =0.2.41
 - pyparsing =3.0.7
 - scipy =1.8.0

From ae406e96ed7145ef1214443348c88d98076a2bd5 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Apr 2022 13:26:17 +0000
Subject: [PATCH 097/434] Bump pyiron-atomistics from 0.2.41 to 0.2.42

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.41 to 0.2.42.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.41...pyiron_atomistics-0.2.42)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c3dfc8b04..bff3dacd5 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.41',
+            'pyiron_atomistics==0.2.42',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 717100c98c521c100b9f6bfbb7667085ad90df33 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Apr 2022 13:43:38 +0000
Subject: [PATCH 098/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 40acee93e..0cef86d37 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.3
 - pyiron_base =0.5.10
-- pyiron_atomistics =0.2.41
+- pyiron_atomistics =0.2.42
 - pyparsing =3.0.8
 - scipy =1.8.0
 - seaborn =0.11.2

From 24c081b038d44d30c1101c6e04def30fc0356945 Mon Sep 17 00:00:00 2001
From: usaikia <ujjalsaikia79@gmail.com>
Date: Tue, 12 Apr 2022 10:24:10 +0200
Subject: [PATCH 099/434] job_class_dict modified

---
 pyiron_contrib/__init__.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index 11cb57a31..7f2d3d6f7 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -44,6 +44,7 @@
 JOB_CLASS_DICT['Atomicrex'] = 'pyiron_contrib.atomistics.atomicrex.atomicrex_job'
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
+JOB_CLASS_DICT['MeamFit'] = 'pyiron_contrib.atomistics.meamfit.meamfit'
 
 
 from ._version import get_versions

From 01a4da8d94ffb77556cebb8fb79680904dd15319 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Apr 2022 11:07:04 +0000
Subject: [PATCH 100/434] Bump pyiron-base from 0.5.10 to 0.5.11

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.10 to 0.5.11.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.10...pyiron_base-0.5.11)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index bff3dacd5..557c7ccd2 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.3',
-        'pyiron_base==0.5.10',
+        'pyiron_base==0.5.11',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.8'

From e8665faa6758ebb7700ef35366a1f1d6cb4e338d Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Apr 2022 11:07:08 +0000
Subject: [PATCH 101/434] Bump moto from 3.1.4 to 3.1.5

Bumps [moto](https://github.com/spulec/moto) from 3.1.4 to 3.1.5.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.4...3.1.5)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index bff3dacd5..6991b5ebf 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.37', 
-            'moto==3.1.4'
+            'moto==3.1.5'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 633d82208d79bc477895cb7847dd7226b89cc246 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Apr 2022 11:08:38 +0000
Subject: [PATCH 102/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 0cef86d37..eae5d81db 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.3
-- pyiron_base =0.5.10
+- pyiron_base =0.5.11
 - pyiron_atomistics =0.2.42
 - pyparsing =3.0.8
 - scipy =1.8.0

From 3d7f15c917d8bcf6d8330b02a0b64298f7caf764 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Apr 2022 11:14:29 +0000
Subject: [PATCH 103/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 0cef86d37..cfada93d5 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.37
-- moto =3.1.4
+- moto =3.1.5

From c976bc3698dc7d3f1aef33c287185898c76af747 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Apr 2022 13:41:21 +0000
Subject: [PATCH 104/434] Bump pyiron-atomistics from 0.2.42 to 0.2.43

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.42 to 0.2.43.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.42...pyiron_atomistics-0.2.43)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 557c7ccd2..86dbaa5f9 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.42',
+            'pyiron_atomistics==0.2.43',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 715d339c637fb1ea30da3be0be2ca8791740967d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Apr 2022 13:42:21 +0000
Subject: [PATCH 105/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index eae5d81db..234add071 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.3
 - pyiron_base =0.5.11
-- pyiron_atomistics =0.2.42
+- pyiron_atomistics =0.2.43
 - pyparsing =3.0.8
 - scipy =1.8.0
 - seaborn =0.11.2

From b8000591a4f15f5a5fd6092a2f8a876fe136c5c6 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Apr 2022 13:42:45 +0000
Subject: [PATCH 106/434] Bump boto3 from 1.21.37 to 1.21.42

Bumps [boto3](https://github.com/boto/boto3) from 1.21.37 to 1.21.42.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.37...1.21.42)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 9f3a7232a..dda14d86b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.37', 
+            'boto3==1.21.42', 
             'moto==3.1.5'
         ],
     },

From 446c66b450cff2643c2a2438dddaabd1cdd40271 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Apr 2022 13:53:34 +0000
Subject: [PATCH 107/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 39188a29a..661fb3446 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.37
+- boto3 =1.21.42
 - moto =3.1.5

From 347fb2ba63a6c6614f11a157c73450d22940840a Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 19 Apr 2022 15:23:24 +0200
Subject: [PATCH 108/434] MLSL and stogo

---
 .../atomistics/atomicrex/general_input.py     | 66 ++++++++++++++++++-
 1 file changed, 64 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 93d479087..4c19d6ded 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -527,6 +527,48 @@ def gn_isres(
             seed=seed,
         )
 
+    @staticmethod
+    def g_mlsl(
+        stopval=1e-10,
+        max_iter=50,
+        maxtime=None,
+        ftol_rel=None,
+        ftol_abs=None,
+        xtol_rel=None,
+        seed=None,
+    ):
+        return NloptGlobalLocal(
+            name="G_MLSL",
+            stopval=stopval,
+            max_iter=max_iter,
+            maxtime=maxtime,
+            ftol_rel=ftol_rel,
+            ftol_abs=ftol_abs,
+            xtol_rel=xtol_rel,
+            seed=seed,
+        )
+
+    @staticmethod
+    def gd_stogo(
+        stopval=1e-10,
+        max_iter=50,
+        maxtime=None,
+        ftol_rel=None,
+        ftol_abs=None,
+        xtol_rel=None,
+        seed=None,
+    ):
+        return NloptAlgorithm(
+            name="GD_STOGO",
+            stopval=stopval,
+            max_iter=max_iter,
+            maxtime=maxtime,
+            ftol_rel=ftol_rel,
+            ftol_abs=ftol_abs,
+            xtol_rel=xtol_rel,
+            seed=seed,
+        )
+
     @staticmethod
     def scipy_algorithm():
         return ScipyAlgorithm()
@@ -706,8 +748,28 @@ def to_hdf(self, hdf, group_name):
         with hdf.open(group_name) as h:
             self._type_to_hdf(h)
             h["global_minimizer"] = self.global_minimizer
-            h.put("local_minimizer_kwargs", self.local_minimizer_kwargs)
-            h.put("global_minimizer_kwargs", self.global_minimizer_kwargs)
+        """
+            with h.open("local_minimizer_kwargs") as loc_hdf:
+                for k, v in self.local_minimizer_kwargs.items():
+                    try:
+                        loc_hdf[k] = v
+                    except TypeError:
+                        loc_hdf[k] = v.__name__
+            with h.open("global_minimizer_kwargs") as glob_hdf:
+                for k, v in self.global_minimizer_kwargs.items():
+                    if isinstance(v, dict):
+                        with glob_hdf.open(k) as v_hdf:
+                            for k, v in self.v.items():
+                                try:
+                                    v_hdf[k] = v
+                                except TypeError:
+                                    v_hdf[k] = v.__name__
+                    else:           
+                        try:
+                            glob_hdf[k] = v
+                        except TypeError:
+                            glob_hdf[k] = v.__name__
+        """
 
     def from_hdf(self, hdf, group_name):
         with hdf.open(group_name) as h:

From 4909710b25cb1019b0e05f1f6e8a8495e3347a10 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 19 Apr 2022 15:42:52 +0200
Subject: [PATCH 109/434] from hdf

---
 .../atomistics/atomicrex/general_input.py        | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 4c19d6ded..bec36c688 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -689,14 +689,14 @@ class NloptGlobalLocal(NloptAlgorithm):
 
     def __init__(
         self,
-        stopval,
-        max_iter,
-        maxtime,
-        ftol_rel,
-        ftol_abs,
-        xtol_rel,
-        name,
-        seed,
+        stopval=None,
+        max_iter=None,
+        maxtime=None,
+        ftol_rel=None,
+        ftol_abs=None,
+        xtol_rel=None,
+        name=None,
+        seed=None,
         *args,
         **kwargs,
     ):

From fdc55dc45f1a92906dd589cbe3734ccc0b816713 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 19 Apr 2022 19:11:45 +0200
Subject: [PATCH 110/434] Do not access table cache directly in to_list

---
 .../atomistics/atomistics/job/trainingcontainer.py         | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 867a220dd..a9c98dd59 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -632,10 +632,9 @@ def to_list(self, filter_function=None):
         Returns:
             tuple: list of structures, energies, forces, and the number of atoms
         """
-        if filter_function is None:
-            data_table = self._table_cache
-        else:
-            data_table = filter_function(self._table_cache)
+        data_table = self.to_pandas()
+        if filter_function is not None:
+            data_table = filter_function(data_table)
         structure_list = data_table.atoms.to_list()
         energy_list = data_table.energy.to_list()
         force_list = data_table.forces.to_list()

From f9cd0eded7a4785b56f69ca7f502127832617e23 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 19 Apr 2022 19:40:01 +0200
Subject: [PATCH 111/434] Correctly include_dataset by name instead of implicit
 order

---
 .../atomistics/atomistics/job/trainingcontainer.py | 14 +++++++++++---
 1 file changed, 11 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index a9c98dd59..26a9e5f6e 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -617,10 +617,18 @@ def include_dataset(self, dataset):
             - forces (Nx3 array of float): per atom forces, where N is the number of atoms in the structure
             - stress (6 array of float): per structure stress in voigt notation
         """
+        if 'name' not in dataset.columns \
+                or 'atoms' not in dataset.columns \
+                or 'energy' not in dataset.columns:
+            raise ValueError("At least columns 'name', 'atoms' and 'energy' must be present in dataset!")
         self._table_cache = self._table_cache.append(dataset, ignore_index=True)
-        # in case given dataset has more columns than the necessary ones, swallow/ignore them in *_
-        for name, atoms, energy, forces, stress, *_ in dataset.itertuples(index=False):
-            self.add_structure(atoms, energy=energy, identifier=name, forces=forces, stress=stress)
+        for row in dataset.itertuples(index=False):
+            kwargs = {}
+            if hasattr(row, "forces"):
+                kwargs["forces"] = row.forces
+            if hasattr(row, "stress"):
+                kwargs["stress"] = row.stress
+            self.add_structure(row.atoms, energy=row.energy, identifier=row.name, **kwargs)
 
     def to_list(self, filter_function=None):
         """

From 026004dd153cb6920bf63b4bbfe7b4f50fbe9653 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 19 Apr 2022 22:07:53 +0200
Subject: [PATCH 112/434] Do not automatically update table_cache

to_pandas takes of that when needed, which is not very often
---
 .../atomistics/atomistics/job/trainingcontainer.py  | 13 -------------
 1 file changed, 13 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 26a9e5f6e..1fdbc125f 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -593,18 +593,6 @@ def add_structure(
         if stress is not None:
             data["stress"] = stress
         super().add_structure(structure, identifier, **data)
-        if self._table_cache is not None:
-            self._table_cache = self._table_cache.append(
-                {
-                    "name": identifier,
-                    "atoms": structure,
-                    "energy": energy,
-                    "forces": forces,
-                    "stress": stress,
-                    "number_of_atoms": len(structure),
-                },
-                ignore_index=True,
-            )
 
     def include_dataset(self, dataset):
         """
@@ -621,7 +609,6 @@ def include_dataset(self, dataset):
                 or 'atoms' not in dataset.columns \
                 or 'energy' not in dataset.columns:
             raise ValueError("At least columns 'name', 'atoms' and 'energy' must be present in dataset!")
-        self._table_cache = self._table_cache.append(dataset, ignore_index=True)
         for row in dataset.itertuples(index=False):
             kwargs = {}
             if hasattr(row, "forces"):

From ed4605a690303aed4c53b25a313a3d0c363225e4 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 20 Apr 2022 14:48:37 +0200
Subject: [PATCH 113/434] Replace GenericParameters with DataContainer

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 54 ++++++++------------
 1 file changed, 21 insertions(+), 33 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 00ede8730..e7b6e59b6 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -10,7 +10,7 @@
 import posixpath
 import shutil
 import random
-from pyiron_base import GenericParameters, GenericJob
+from pyiron_base import GenericParameters, GenericJob, DataContainer
 
 __author__ = "Jan Janssen"
 __copyright__ = "Copyright 2020, Max-Planck-Institut für Eisenforschung GmbH - " \
@@ -34,7 +34,13 @@ def __init__(self, project, job_name):
         super(MeamFit, self).__init__(project, job_name)
         self.__version__ = None
         self.__name__ = "MeamFit"
-        self.input = MeamFitInput()
+        self.input = DataContainer({
+            'TYPE': 'EAM',
+            'SEED': 'random',
+            'CUTOFF_MAX': 5.0,
+            'NTERMS': 3,
+            'NTERMS_EMB': 3
+        }, table_name='parameter')
         self._executable_activate()
         self._potential_performance_dataframe = pd.DataFrame({})
         self._potential_timings_dataframe = pd.DataFrame({})
@@ -200,9 +206,8 @@ def to_hdf(self, hdf=None, group_name=None):
 
         """
         super(MeamFit, self).to_hdf(hdf=hdf, group_name=group_name)
-        with self.project_hdf5.open("input/parameter") as hdf5_input:
-            self.input.to_hdf(hdf5_input)
         with self.project_hdf5.open("input") as hdf5_input:
+            self.input.to_hdf(hdf5_input)
             hdf5_input['calculation'] = self._calculation_dataframe.reset_index().to_dict(orient='list')
         with self.project_hdf5.open("output") as hdf5_output:
             hdf5_output['performance'] = self._potential_performance_dataframe.to_dict(orient='list')
@@ -219,9 +224,19 @@ def from_hdf(self, hdf=None, group_name=None):
 
         """
         super(MeamFit, self).from_hdf(hdf=hdf, group_name=group_name)
-        with self.project_hdf5.open("input/parameter") as hdf5_input:
-            self.input.from_hdf(hdf5_input)
         with self.project_hdf5.open("input") as hdf5_input:
+            # backwards compatible loading of input
+            if hdf5_input["parameter/NAME"] == "GenericParameters":
+                gp = GenericParameters()
+                gp.from_hdf(hdf5_input["parameter"])
+                self.input['TYPE'] = gp['TYPE']
+                self.input['SEED'] = gp['SEED']
+                self.input['CUTOFF_MAX'] = gp['CUTOFF_MAX']
+                self.input['NTERMS'] = gp['NTERMS']
+                self.input['NTERMS_EMB'] = gp['NTERMS_EMB']
+            else:
+                self.input.from_hdf(hdf5_input)
+            self.input.from_hdf(hdf5_input)
             self._calculation_dataframe = pd.DataFrame(hdf5_input['calculation']).set_index('Job id')
         with self.project_hdf5.open("output") as hdf5_output:
             self._potential_performance_dataframe = pd.DataFrame(hdf5_output['performance'])
@@ -327,30 +342,3 @@ def _calculate_std(potential_timings_df, potential_performance_df):
         std_df = pd.DataFrame({'Std': std_lst})
         std_df = std_df.set_index(index_lst)
         return pd.concat([potential_timings_df, std_df], axis=1)
-
-
-class MeamFitInput(GenericParameters):
-    """
-
-    Args:
-        input_file_name:
-    """
-
-    def __init__(self, input_file_name=None):
-        super(MeamFitInput, self).__init__(input_file_name=input_file_name, table_name="input", comment_char="#",
-                                           separator_char="=")
-
-    def load_default(self):
-        """
-
-        Returns:
-
-        """
-        input_str = '''\
-TYPE=EAM
-SEED=random
-CUTOFF_MAX=5.0
-NTERMS=3
-NTERMS_EMB=3
-'''
-        self.load_string(input_str)

From a27bff28be78dc0da991e8dce74c482499e17042 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Wed, 20 Apr 2022 15:22:53 +0200
Subject: [PATCH 114/434] Update pyiron_contrib/atomistics/meamfit/meamfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 20 --------------------
 1 file changed, 20 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index e7b6e59b6..49ac65c6d 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -72,26 +72,6 @@ def potentials(self):
     def potential_paths(self):
         return [posixpath.join(self.working_directory, pot) for pot in self.potentials]
 
-    @property
-    def structure(self):
-        """
-
-        Returns:
-
-        """
-        return None
-
-    @structure.setter
-    def structure(self, structure):
-        """
-
-        Args:
-            structure:
-
-        Returns:
-
-        """
-        raise ValueError('MeamFit has no structure!')
 
     @property
     def random_seed(self):

From 37b9a7a406a70d5cab5fc79e605a72261b9b2b96 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Wed, 20 Apr 2022 15:23:09 +0200
Subject: [PATCH 115/434] Update pyiron_contrib/atomistics/meamfit/meamfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 49ac65c6d..fb48d39b1 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -144,11 +144,6 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
 
     # define routines that collect all output files
     def collect_output(self):
-        """
-
-        Returns:
-
-        """
         potential_timings_df = self._collect_timings(file_name='bestoptfuncs', cwd=self.working_directory)
         self._potential_performance_dataframe = self._collect_potential_performance(cwd=self.working_directory)
         self._potential_timings_dataframe = self._calculate_std(potential_timings_df,

From 719e35cbc91d602a78c8bae462efd9818fe78b61 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Wed, 20 Apr 2022 15:23:17 +0200
Subject: [PATCH 116/434] Update pyiron_contrib/atomistics/meamfit/meamfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index fb48d39b1..874d77d36 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -151,11 +151,6 @@ def collect_output(self):
         self.to_hdf()
 
     def collect_logfiles(self):
-        """
-
-        Returns:
-
-        """
         pass
 
     def from_directory(self, directory):

From 70b197881db01b2f9a945ac8b6d156ed72dd08cb Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Wed, 20 Apr 2022 15:23:27 +0200
Subject: [PATCH 117/434] Update pyiron_contrib/atomistics/meamfit/meamfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 9 ---------
 1 file changed, 9 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 874d77d36..4dad6b67e 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -166,15 +166,6 @@ def from_directory(self, directory):
 
     # define hdf5 input and output
     def to_hdf(self, hdf=None, group_name=None):
-        """
-
-        Args:
-            hdf:
-            group_name:
-
-        Returns:
-
-        """
         super(MeamFit, self).to_hdf(hdf=hdf, group_name=group_name)
         with self.project_hdf5.open("input") as hdf5_input:
             self.input.to_hdf(hdf5_input)

From 77b59ee3adbd98aa00cb12bf1ef1e1226af319d1 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Wed, 20 Apr 2022 15:23:34 +0200
Subject: [PATCH 118/434] Update pyiron_contrib/atomistics/meamfit/meamfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 9 ---------
 1 file changed, 9 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 4dad6b67e..d329b37c8 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -175,15 +175,6 @@ def to_hdf(self, hdf=None, group_name=None):
             hdf5_output['timings'] = self._potential_timings_dataframe.reset_index().to_dict(orient='list')
 
     def from_hdf(self, hdf=None, group_name=None):
-        """
-
-        Args:
-            hdf:
-            group_name:
-
-        Returns:
-
-        """
         super(MeamFit, self).from_hdf(hdf=hdf, group_name=group_name)
         with self.project_hdf5.open("input") as hdf5_input:
             # backwards compatible loading of input

From 5b9f2ffd2f5594ff7f0834d123b62f0dc270e1aa Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 22 Apr 2022 14:51:07 +0200
Subject: [PATCH 119/434] stogo_rand mlsl_lds

---
 .../atomistics/atomicrex/general_input.py     | 42 +++++++++++++++++++
 1 file changed, 42 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 45c1827dd..c3a02ac76 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -548,6 +548,27 @@ def g_mlsl(
             seed=seed,
         )
 
+    @staticmethod
+    def g_mlsl_lds(
+        stopval=1e-10,
+        max_iter=50,
+        maxtime=None,
+        ftol_rel=None,
+        ftol_abs=None,
+        xtol_rel=None,
+        seed=None,
+    ):
+        return NloptGlobalLocal(
+            name="G_MLSL_LDS",
+            stopval=stopval,
+            max_iter=max_iter,
+            maxtime=maxtime,
+            ftol_rel=ftol_rel,
+            ftol_abs=ftol_abs,
+            xtol_rel=xtol_rel,
+            seed=seed,
+        )
+
     @staticmethod
     def gd_stogo(
         stopval=1e-10,
@@ -568,6 +589,27 @@ def gd_stogo(
             xtol_rel=xtol_rel,
             seed=seed,
         )
+    
+    @staticmethod
+    def gd_stogo_rand(
+        stopval=1e-10,
+        max_iter=50,
+        maxtime=None,
+        ftol_rel=None,
+        ftol_abs=None,
+        xtol_rel=None,
+        seed=None,
+    ):
+        return NloptAlgorithm(
+            name="GD_STOGO_RAND",
+            stopval=stopval,
+            max_iter=max_iter,
+            maxtime=maxtime,
+            ftol_rel=ftol_rel,
+            ftol_abs=ftol_abs,
+            xtol_rel=xtol_rel,
+            seed=seed,
+        )
 
     @staticmethod
     def scipy_algorithm():

From 93ce6f46f62a5cde037b49a8c0abf3bdd3d92ff3 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 22 Apr 2022 15:01:38 +0200
Subject: [PATCH 120/434] codacy

---
 pyiron_contrib/atomistics/atomicrex/general_input.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index c3a02ac76..5b6cb8bc6 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -589,7 +589,7 @@ def gd_stogo(
             xtol_rel=xtol_rel,
             seed=seed,
         )
-    
+
     @staticmethod
     def gd_stogo_rand(
         stopval=1e-10,

From 6d6da117597711506ba3d5911d52f8137f2a0c03 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 25 Apr 2022 11:04:46 +0000
Subject: [PATCH 121/434] Bump pyiron-atomistics from 0.2.43 to 0.2.44

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.43 to 0.2.44.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.43...pyiron_atomistics-0.2.44)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index e0c8cb6cb..fb6991262 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.43',
+            'pyiron_atomistics==0.2.44',
         ],
         'fenics': [
             'fenics==2019.1.0',

From a40ff41cc8c5fc658ad5859fb2901ed4170aad86 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 25 Apr 2022 11:04:58 +0000
Subject: [PATCH 122/434] Bump moto from 3.1.5 to 3.1.6

Bumps [moto](https://github.com/spulec/moto) from 3.1.5 to 3.1.6.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.5...3.1.6)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index e0c8cb6cb..0c9ddb71a 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.42', 
-            'moto==3.1.5'
+            'moto==3.1.6'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 867469c2cc324abd3599ea5e9e3ea4e54ebb298a Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 25 Apr 2022 11:05:09 +0000
Subject: [PATCH 123/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 588590496..5e1ffb22b 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.3
 - pyiron_base =0.5.11
-- pyiron_atomistics =0.2.43
+- pyiron_atomistics =0.2.44
 - pyparsing =3.0.8
 - scipy =1.8.0
 - seaborn =0.11.2

From 1bb6a544c322d9c7bc8f5c00c1e44353bc1bbfd2 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 25 Apr 2022 11:05:54 +0000
Subject: [PATCH 124/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 588590496..a3f2aed91 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.42
-- moto =3.1.5
+- moto =3.1.6

From 4b439157a90cbe1b4c80b4c57eddc212598b7672 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 25 Apr 2022 13:13:23 +0000
Subject: [PATCH 125/434] Bump boto3 from 1.21.42 to 1.21.46

Bumps [boto3](https://github.com/boto/boto3) from 1.21.42 to 1.21.46.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.42...1.21.46)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 0ea19fdd1..e77df204b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.42', 
+            'boto3==1.21.46', 
             'moto==3.1.6'
         ],
     },

From 5d7ffd909759893b6d8ea46eb798da1582a46314 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 25 Apr 2022 13:14:33 +0000
Subject: [PATCH 126/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index eaa0cbaa2..4b7abd7c3 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.42
+- boto3 =1.21.46
 - moto =3.1.6

From a0750fed6c4f3b111943aafee2bd54bf8aec2fc6 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 27 Apr 2022 10:48:53 +0200
Subject: [PATCH 127/434] function placement and min vals

---
 .../atomistics/atomicrex/potential_factory.py | 23 +++++++++++++------
 1 file changed, 16 insertions(+), 7 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index 9b39f20df..e0e70e8da 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -785,31 +785,40 @@ def plot_final_potential(self, job, filename=None):
 
         # TODO: figure out how to index ax for multiple elements
         fig, ax = plt.subplots(
-            nrows=3 * len(elements),
+            nrows=3*len(elements),
             ncols=len(elements),
             figsize=(len(elements) * 8, len(elements) * 3 * 6),
             squeeze=False,
         )
         for i, (el, pot_dict) in enumerate(elements.items()):
-            for j, (pot, y) in enumerate(pot_dict.items()):
+            V_count = 0
+            rho_count = 0
+            print(el, i)
+            for pot, y in pot_dict.items():
                 if pot == "F":
                     xdata = rho_values
                     xlabel = "$\\rho $ [a.u.]"
                     k = 0
-                    ylim = (-5, 5)
+                    ylim = (np.min(y)-0.5, 5)
+                    ax[i*3+k, 0].plot(xdata, y)
+                    ax[i*3+k, 0].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
                 elif "rho" in pot:
                     xdata = r_values
                     xlabel = "r [$\AA$]"
                     k = 1
-                    ylim = (-0.2, 1)
+                    ylim = (np.min(y)-0.1, 1)
+                    ax[i*3+k, rho_count].plot(xdata, y)
+                    ax[i*3+k, rho_count].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
+                    rho_count += 1
                 elif "V" in pot:
                     xdata = r_values[1:]
                     y = y[1:]
                     xlabel = "r [$\AA$]"
                     k = 2
-                    ylim = (-2, 2)
-                ax[i + k, 0].plot(xdata, y)
-                ax[i + k, 0].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
+                    ylim = (np.min(y)-0.1, 2)
+                    ax[i*3+k, V_count].plot(xdata, y)
+                    ax[i*3+k, V_count].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
+                    V_count += 1
         return fig, ax
 
     def count_local_extrema(

From ef43cdab5c7e648f53586dd03e1fd8b7ff1ab618 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 27 Apr 2022 10:50:26 +0200
Subject: [PATCH 128/434] remove print

---
 pyiron_contrib/atomistics/atomicrex/potential_factory.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index e0e70e8da..af37c902e 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -793,7 +793,6 @@ def plot_final_potential(self, job, filename=None):
         for i, (el, pot_dict) in enumerate(elements.items()):
             V_count = 0
             rho_count = 0
-            print(el, i)
             for pot, y in pot_dict.items():
                 if pot == "F":
                     xdata = rho_values

From 0dfad6eac2686fa10bc84ce27d9988eb89e40af9 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 27 Apr 2022 10:50:57 +0200
Subject: [PATCH 129/434] black formatting

---
 .../atomistics/atomicrex/potential_factory.py | 24 +++++++++++--------
 1 file changed, 14 insertions(+), 10 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/potential_factory.py b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
index af37c902e..a7c2dd24d 100644
--- a/pyiron_contrib/atomistics/atomicrex/potential_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/potential_factory.py
@@ -785,7 +785,7 @@ def plot_final_potential(self, job, filename=None):
 
         # TODO: figure out how to index ax for multiple elements
         fig, ax = plt.subplots(
-            nrows=3*len(elements),
+            nrows=3 * len(elements),
             ncols=len(elements),
             figsize=(len(elements) * 8, len(elements) * 3 * 6),
             squeeze=False,
@@ -798,25 +798,29 @@ def plot_final_potential(self, job, filename=None):
                     xdata = rho_values
                     xlabel = "$\\rho $ [a.u.]"
                     k = 0
-                    ylim = (np.min(y)-0.5, 5)
-                    ax[i*3+k, 0].plot(xdata, y)
-                    ax[i*3+k, 0].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
+                    ylim = (np.min(y) - 0.5, 5)
+                    ax[i * 3 + k, 0].plot(xdata, y)
+                    ax[i * 3 + k, 0].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
                 elif "rho" in pot:
                     xdata = r_values
                     xlabel = "r [$\AA$]"
                     k = 1
-                    ylim = (np.min(y)-0.1, 1)
-                    ax[i*3+k, rho_count].plot(xdata, y)
-                    ax[i*3+k, rho_count].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
+                    ylim = (np.min(y) - 0.1, 1)
+                    ax[i * 3 + k, rho_count].plot(xdata, y)
+                    ax[i * 3 + k, rho_count].set(
+                        ylim=ylim, title=f"{el} {pot}", xlabel=xlabel
+                    )
                     rho_count += 1
                 elif "V" in pot:
                     xdata = r_values[1:]
                     y = y[1:]
                     xlabel = "r [$\AA$]"
                     k = 2
-                    ylim = (np.min(y)-0.1, 2)
-                    ax[i*3+k, V_count].plot(xdata, y)
-                    ax[i*3+k, V_count].set(ylim=ylim, title=f"{el} {pot}", xlabel=xlabel)
+                    ylim = (np.min(y) - 0.1, 2)
+                    ax[i * 3 + k, V_count].plot(xdata, y)
+                    ax[i * 3 + k, V_count].set(
+                        ylim=ylim, title=f"{el} {pot}", xlabel=xlabel
+                    )
                     V_count += 1
         return fig, ax
 

From 0f148801e64f3c679bfb7a29bf79d13fa9b51b9d Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Thu, 28 Apr 2022 11:37:07 +0200
Subject: [PATCH 130/434] Add code documentation.

---
 pyiron_contrib/atomistics/runner/job.py | 39 +++++++++++++++++--------
 setup.py                                |  4 +--
 2 files changed, 29 insertions(+), 14 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index f8ce63120..9d45b44f6 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -27,24 +27,26 @@
 
 import numpy as np
 
-import ase.io.runner.runner as io
-from ase.calculators.runner.runner import Runner, DEFAULT_PARAMETERS
-from ase.calculators.runner.runnersinglepoint import RunnerSinglePointCalculator
+from runnerase.io.ase import (read_results_mode1, read_results_mode2,
+                              read_results_mode3)
+from runnerase import Runner
+from runnerase.defaultoptions import DEFAULT_PARAMETERS
+from runnerase.singlepoint import RunnerSinglePointCalculator
 
 from pyiron_base import state, Executable, DataContainer, GenericJob
 from pyiron_base.generic.object import HasStorage
 from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase
 
-from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer
+from ..atomistics.job.trainingcontainer import TrainingContainer
 
 __author__ = 'Alexander Knoll'
 __copyright__ = 'Copyright 2021, Georg-August-Universität Göttingen - Behler '\
                 'Group'
-__version__ = '0.1'
+__version__ = '0.1.0'
 __maintainer__ = 'Alexander Knoll'
 __email__ = 'alexander.knoll@chemie.uni-goettingen.de'
 __status__ = 'development'
-__date__ = 'January 7, 2022'
+__date__ = 'April 28, 2022'
 
 
 class RunnerTrainingContainer(TrainingContainer):
@@ -150,10 +152,18 @@ class RunnerFit(GenericJob, HasStorage):
     """
 
     __name__ = 'RuNNer'
+
     # These properties are needed by RuNNer as input data (depending on the
     # chosen RuNNer mode).
     _input_properties = ['scaling', 'weights', 'sfvalues', 'splittraintest']
 
+    # Define a default executable.
+    _executable = Executable(
+        codename='runner',
+        module='runner',
+        path_binary_codes=state.settings.resource_paths
+    )
+
     def __init__(self, project, job_name, **kwargs):
         """Initialize the class.
 
@@ -227,26 +237,32 @@ def publication(self):
 
     @property
     def scaling(self):
+        """Show the symmetry function scaling data in storage."""
         return self.storage.scaling
 
     @property
     def weights(self):
+        """Show the atomic neural network weights data in storage."""
         return self.storage.weights
 
     @property
     def sfvalues(self):
+        """Show the symmetry function value data in storage."""
         return self.storage.sfvalues
 
     @property
     def splittraintest(self):
+        """Show the split between training and testing data in storage."""
         return self.storage.splittraintest
 
     @property
     def input(self):
+        """Show input options in storage."""
         return self.storage.input
 
     @property
     def output(self):
+        """Show all calculation output in storage."""
         return self.storage.output
 
     @property
@@ -262,7 +278,6 @@ def structures(self, structures):
             structures (list): A list of ASE Atoms objects or Pyiron Atoms
                                objects which are to be stored.
         """
-
         for structure in structures:
             energy = structure.get_potential_energy()
 
@@ -303,7 +318,7 @@ def write_input(self):
 
         calc.write_input(
             atoms,
-            targets[self.input.runner_mode],
+            targets[self.input['runner_mode']],
             system_changes
         )
 
@@ -326,7 +341,7 @@ def collect_output(self):
         # each structure and the information, which structure belongs to the
         # training and which to the testing set.
         if self.input.runner_mode == 1:
-            sfvalues, splittraintest = io.read_results_mode1(label, directory)
+            sfvalues, splittraintest = read_results_mode1(label, directory)
             self.output.sfvalues = sfvalues
             self.output.splittraintest = splittraintest
 
@@ -334,7 +349,7 @@ def collect_output(self):
         # networks, the symmetry function scaling data, and the results of the
         # fitting process.
         if self.input.runner_mode == 2:
-            fitresults, weights, scaling = io.read_results_mode2(
+            fitresults, weights, scaling = read_results_mode2(
                 label,
                 directory
             )
@@ -345,7 +360,7 @@ def collect_output(self):
         # If successful, RuNNer Mode 3 returns the energy and forces of the
         # structure for which it was executed.
         if self.input.runner_mode == 3:
-            atoms, energy, forces = io.read_results_mode3(label, directory)
+            energy, forces = read_results_mode3(directory)
             self.output.energy = energy
             self.output.forces = forces
 
@@ -394,7 +409,7 @@ def restart(self, *args, **kwargs):
         # structures, and outputs of the previous calculation. However, it
         # cannot access the relevant properties as input values which is
         # necessary for starting a new calculation.
-        new_ham = super(RunnerFit, self).restart(*args, **kwargs)
+        new_ham = super().restart(*args, **kwargs)
 
         for prop in self._input_properties:
             if prop in self.output.keys():
diff --git a/setup.py b/setup.py
index b6b8c67fd..b765f7a5b 100644
--- a/setup.py
+++ b/setup.py
@@ -32,8 +32,8 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.1',
-        'numpy==1.22.0',
-        'pyiron_base==0.5.0',
+        'numpy==1.22.1',
+        'pyiron_base==0.5.1',
         'scipy==1.7.3',
         'seaborn==0.11.2',
         'pyparsing==3.0.6'

From df95eab1607ce4948c13bfcea905e6f3b5634da3 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Thu, 28 Apr 2022 15:01:19 +0200
Subject: [PATCH 131/434] Update meamfit.py

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 81 ++++++++++++--------
 1 file changed, 47 insertions(+), 34 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index d329b37c8..9f7128eb4 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -25,11 +25,19 @@
 class MeamFit(GenericJob):
     def __init__(self, project, job_name):
         """
-        ExampleJob generating a list of random numbers to simulate energy fluctuations.
+        Class to setup and run and MeamFit simulations.
 
         Args:
             project: Project object (defines path where job will be created and stored)
             job_name: name of the job (must be unique within this project path)
+            
+        Examples:
+            Here is a simple example to setup and run a MeamFit job:
+            
+            >>> job = pr.create.job.MeamFit(job_name='test_job')
+            >>> job.add_job_to_fitting(job_id=job_id) # job_id of the vasp MD job you want to use for potential fitting
+            >>> job.run()       
+        
         """
         super(MeamFit, self).__init__(project, job_name)
         self.__version__ = None
@@ -115,12 +123,19 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
         """
 
         Args:
-            job_id (int):
+            job_id (int): job_id of the vasp MD job you want to use for potential fitting.
             time_step_start (int): initial timestep - after equilibration
             time_step_end (int): last timestep to use
-            time_step_delta (int):
-            quantity (str): ['E', 'F'] for fitting the energies use 'E' and 'F' for fitting the forces
-            weight (list): default is one, but for lower temperatures use higher weights [100, 1000]
+            time_step_delta (int): time step
+            quantity (str): the property in the vasprun file to be fit to, and can take the values ['E0', 'Free‐Energy', 'Force']
+                            ‘E0’: to the total energy (specifically the E0, sigma‐>0 value in the vasprun file);
+                            ‘Free‐Energy’: will fit to the free energy (the F value in the vasprun file);  
+                            ‘Force’: will fit to atomic forces.
+                             Note that only the first two letters are in fact read in by MEAMfit, so that it is sufficient to
+                             write ‘Fr’ or ‘Fo’ for the second and third cases respectively.  
+            weight (list): default is [1.0, 0.0, 0.0].
+            
+            More information on these parameters are available in the MeamFit user manual- https://www.scd.stfc.ac.uk/Pages/MEAMfit-v2.aspx
 
         Returns:
 
@@ -142,6 +157,33 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
                                    'Weights': [weight]})
             self._calculation_dataframe = pd.concat([self._calculation_dataframe, df_tmp.set_index('Job id')])
 
+    def _copy_vasprun_xml(self, cwd=None):
+        for job_id in self._calculation_dataframe.index:
+            self.project.load(job_id).decompress()
+            working_directory = self.project.get_job_working_directory(int(job_id))
+            shutil.copyfile(posixpath.join(working_directory, 'vasprun.xml'),
+                            posixpath.join(cwd, 'vasprun_' + str(int(job_id)) + '.xml'))
+            self.project.load(job_id).compress()
+
+    @staticmethod
+    def _write_calc_db(calculation_dataframe, file_name="fitdbse", cwd=None):
+        if cwd is not None:
+            file_name = posixpath.join(cwd, file_name)
+        with open(file_name, 'w') as f:
+            f.write(str(len(calculation_dataframe)) + ' # Files | Configs to fit | Quantity to fit | Weights \n')
+            for entry in zip(['vasprun_' + str(int(job_id)) + '.xml' for job_id in calculation_dataframe.index],
+                             [start + 1 for start in calculation_dataframe['Start config']],
+                             [end+1 for end in calculation_dataframe['End config']],
+                             list(calculation_dataframe['Step']),
+                             list(calculation_dataframe['Quantity to fit']),
+                             list(calculation_dataframe['Weights'])):
+                file, start_config, end_config, step, quantity, weight = entry
+                if isinstance(weight, list):
+                    weight = str(weight[0]) + ' ' + str(weight[1]) + ' ' + str(weight[2])
+                f.write(str(file) + ' ' + str(int(start_config)) + '-' + str(int(end_config)) + 's' + str(int(step))
+                        + ' ' + str(quantity) + ' ' + str(weight) + '\n')
+   
+    
     # define routines that collect all output files
     def collect_output(self):
         potential_timings_df = self._collect_timings(file_name='bestoptfuncs', cwd=self.working_directory)
@@ -196,35 +238,6 @@ def from_hdf(self, hdf=None, group_name=None):
             if 'File' in self._potential_timings_dataframe.columns:
                 self._potential_timings_dataframe = self._potential_timings_dataframe.set_index('File')
 
-    def _copy_vasprun_xml(self, cwd=None):
-        for job_id in self._calculation_dataframe.index:
-            self.project.load(job_id).decompress()
-            working_directory = self.project.get_job_working_directory(int(job_id))
-            shutil.copyfile(posixpath.join(working_directory, 'vasprun.xml'),
-                            posixpath.join(cwd, self._get_vasprun_name(job_id)))
-            self.project.load(job_id).compress()
-
-    @staticmethod
-    def _write_calc_db(calculation_dataframe, file_name="fitdbse", cwd=None):
-        if cwd is not None:
-            file_name = posixpath.join(cwd, file_name)
-        with open(file_name, 'w') as f:
-            f.write(str(len(calculation_dataframe)) + ' # Files | Configs to fit | Quantity to fit | Weights \n')
-            for entry in zip(['vasprun_' + str(int(job_id)) + '.xml' for job_id in calculation_dataframe.index],
-                             [start + 1 for start in calculation_dataframe['Start config']],
-                             [end+1 for end in calculation_dataframe['End config']],
-                             list(calculation_dataframe['Step']),
-                             list(calculation_dataframe['Quantity to fit']),
-                             list(calculation_dataframe['Weights'])):
-                file, start_config, end_config, step, quantity, weight = entry
-                if isinstance(weight, list):
-                    weight = str(weight[0]) + ' ' + str(weight[1]) + ' ' + str(weight[2])
-                f.write(str(file) + ' ' + str(int(start_config)) + '-' + str(int(end_config)) + 's' + str(int(step))
-                        + ' ' + str(quantity) + ' ' + str(weight) + '\n')
-
-    @staticmethod
-    def _get_vasprun_name(job_id):
-        return 'vasprun_' + str(int(job_id)) + '.xml'
 
     @staticmethod
     def _read_calc_db(file_name="fitdbse", cwd=None):

From b27b338ec97186ea81bdb956c04ae6cf2130b43f Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Thu, 28 Apr 2022 17:58:27 +0200
Subject: [PATCH 132/434] Update meamfit.py

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 9f7128eb4..56b4d1cb6 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -34,6 +34,7 @@ def __init__(self, project, job_name):
         Examples:
             Here is a simple example to setup and run a MeamFit job:
             
+            >>> pr = Project('meamfit')
             >>> job = pr.create.job.MeamFit(job_name='test_job')
             >>> job.add_job_to_fitting(job_id=job_id) # job_id of the vasp MD job you want to use for potential fitting
             >>> job.run()       

From dc05727e68d4f02214b683c98c22ebf6a9241308 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Fri, 29 Apr 2022 16:14:10 +0200
Subject: [PATCH 133/434] Update meamfit.py

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 56b4d1cb6..f21c25b27 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -102,8 +102,9 @@ def set_input_to_read_only(self):
         self.input.read_only = True
 
     def validate_ready_to_run(self):
-        pass
-
+        if self._calculation_dataframe.empty:
+            raise ValueError()   
+          
     def write_input(self):
         """
         Call routines that generate the codespecifc input files

From 450c6e1aa42ca5f4492c992e53c21140c25df304 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Mon, 2 May 2022 07:40:12 +0200
Subject: [PATCH 134/434] Extende

---
 .../atomistics/atomicrex/function_factory.py  | 89 +++++++++++++++++++
 1 file changed, 89 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index 9b7fa0424..9e45b8896 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -1187,6 +1187,95 @@ def __init__(
     def _to_xml_element(self):
         return super()._to_xml_element(name="Mishin-Cu-F")
 
+class ExtendedMishinCuF(SpecialFunction):
+    def __init__(
+        self,
+        identifier=None,
+        F0=None,
+        F2=None,
+        f3=None,
+        f4=None,
+        f5=None,
+        f6=None,
+        a3=None,
+        a4=None,
+        a5=None,
+        a6=None,
+        d3=None,
+        d4=None,
+        d5=None,
+        species=["*"],
+    ):
+        super().__init__(identifier, species=species, is_screening_function=False)
+        self.parameters.add_parameter(
+            "F0",
+            start_val=F0,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "F2",
+            start_val=F2,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "f3",
+            start_val=f3,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "f4",
+            start_val=f4,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "f5",
+            start_val=f5,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "f6",
+            start_val=f6,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "a3",
+            start_val=a3,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "a4",
+            start_val=a4,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "a5",
+            start_val=a5,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "a6",
+            start_val=a6,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "d3",
+            start_val=d3,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "d4",
+            start_val=d4,
+            enabled=True,
+        )
+        self.parameters.add_parameter(
+            "d5",
+            start_val=d5,
+            enabled=True,
+        )
+
+    def _to_xml_element(self):
+        return super()._to_xml_element(name="extended-Mishin-Cu-F")
+
 
 class UserFunction(DataContainer, BaseFunctionMixin):
     """

From 683492954ed6269325afa53b877071a4b1034a0a Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Mon, 2 May 2022 08:02:46 +0200
Subject: [PATCH 135/434] factory function

---
 .../atomistics/atomicrex/function_factory.py  | 25 ++++++++++++++++++-
 1 file changed, 24 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index 9e45b8896..4c8d99e21 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -247,6 +247,28 @@ def MishinCuRho(identifier, a, r1, r2, beta1, beta2, species=["*", "*"]):
     def MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species=["*"]):
         return MishinCuF(identifier, F0, F2, q1, q2, q3, q4, Q1, Q2, species)
 
+    @staticmethod
+    def extendedMishinCuF(
+        identifier, F0, F2, f3, f4, f5, f6, a3, a4, a5, a6, d3, d4, d5, species=["*"]
+    ):
+        return ExtendedMishinCuF(
+            identifier=identifier,
+            F0=F0,
+            F2=F2,
+            f3=f3,
+            f4=f4,
+            f5=f5,
+            f6=f6,
+            a3=a3,
+            a4=a4,
+            a5=a5,
+            a6=a6,
+            d3=d3,
+            d4=d4,
+            d5=d5,
+            species=species,
+        )
+
     @staticmethod
     def RsMinusRPowN(identifier, S, rs, N, species=["*", "*"], cutoff=None):
         return RsMinusRPowN(identifier, S, rs, N, species, cutoff=cutoff)
@@ -988,7 +1010,7 @@ def __init__(
         super().__init__(
             identifier, species=species, is_screening_function=is_screening_function
         )
-        self.cutoff=cutoff
+        self.cutoff = cutoff
         self.parameters.add_parameter(
             "S",
             start_val=S,
@@ -1187,6 +1209,7 @@ def __init__(
     def _to_xml_element(self):
         return super()._to_xml_element(name="Mishin-Cu-F")
 
+
 class ExtendedMishinCuF(SpecialFunction):
     def __init__(
         self,

From 1e9baf7c7e2713b1adcc9ab10690c5e266a8c924 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Mon, 2 May 2022 09:20:32 +0200
Subject: [PATCH 136/434] e to E

---
 pyiron_contrib/atomistics/atomicrex/function_factory.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index 4c8d99e21..95a1013f7 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -1297,7 +1297,7 @@ def __init__(
         )
 
     def _to_xml_element(self):
-        return super()._to_xml_element(name="extended-Mishin-Cu-F")
+        return super()._to_xml_element(name="Extended-Mishin-Cu-F")
 
 
 class UserFunction(DataContainer, BaseFunctionMixin):

From 4f0acfb8eed3a7dc7d6e09978a1adcf64797e39f Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 2 May 2022 11:06:44 +0000
Subject: [PATCH 137/434] Bump moto from 3.1.6 to 3.1.7

Bumps [moto](https://github.com/spulec/moto) from 3.1.6 to 3.1.7.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.6...3.1.7)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index e77df204b..b970f6ffd 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.21.46', 
-            'moto==3.1.6'
+            'moto==3.1.7'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 283f0a70b1a080cd94dfc26693e126ce5cabb606 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 2 May 2022 11:06:49 +0000
Subject: [PATCH 138/434] Bump pyiron-base from 0.5.11 to 0.5.12

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.11 to 0.5.12.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.11...pyiron_base-0.5.12)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index e77df204b..83cee2b28 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.1',
         'numpy==1.22.3',
-        'pyiron_base==0.5.11',
+        'pyiron_base==0.5.12',
         'scipy==1.8.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.8'

From 1a5ed75d49301be03919ad5e37f6958d01db67eb Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 2 May 2022 11:07:02 +0000
Subject: [PATCH 139/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4b7abd7c3..ffcf7f6c7 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.21.46
-- moto =3.1.6
+- moto =3.1.7

From f2825ef7a9a188c65dfce5de687ecd9bc0b5f0c1 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 2 May 2022 11:07:08 +0000
Subject: [PATCH 140/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4b7abd7c3..281184f3c 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.1
 - numpy =1.22.3
-- pyiron_base =0.5.11
+- pyiron_base =0.5.12
 - pyiron_atomistics =0.2.44
 - pyparsing =3.0.8
 - scipy =1.8.0

From 194d789b4c00dbbf1261568d084b59fadd71c62b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 2 May 2022 11:59:33 +0000
Subject: [PATCH 141/434] Bump pyiron-atomistics from 0.2.44 to 0.2.45

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.44 to 0.2.45.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.44...pyiron_atomistics-0.2.45)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 83cee2b28..3cfa3480d 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.44',
+            'pyiron_atomistics==0.2.45',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 58ec2893786fdeab83861a70b06d3b33cdaceddf Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 2 May 2022 11:59:48 +0000
Subject: [PATCH 142/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 281184f3c..4fb72a908 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.1
 - numpy =1.22.3
 - pyiron_base =0.5.12
-- pyiron_atomistics =0.2.44
+- pyiron_atomistics =0.2.45
 - pyparsing =3.0.8
 - scipy =1.8.0
 - seaborn =0.11.2

From 95ee26994bd5655102307ce43490a7679464fc38 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 2 May 2022 12:06:12 +0000
Subject: [PATCH 143/434] Bump boto3 from 1.21.46 to 1.22.4

Bumps [boto3](https://github.com/boto/boto3) from 1.21.46 to 1.22.4.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.21.46...1.22.4)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 1e1a6e24f..09f9efc1a 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.21.46', 
+            'boto3==1.22.4', 
             'moto==3.1.7'
         ],
     },

From 9e9fe8b6e917ef985e6473e808d12e7f5959d99d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 2 May 2022 12:06:29 +0000
Subject: [PATCH 144/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 106cbd706..3f384f139 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.21.46
+- boto3 =1.22.4
 - moto =3.1.7

From ba1225a7f23d1922cfbd17b254bc3bcc4e544f8c Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Wed, 4 May 2022 13:53:02 +0200
Subject: [PATCH 145/434] Update meamfit.py

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index f21c25b27..8667aa807 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -26,19 +26,19 @@ class MeamFit(GenericJob):
     def __init__(self, project, job_name):
         """
         Class to setup and run and MeamFit simulations.
-
-        Args:
-            project: Project object (defines path where job will be created and stored)
-            job_name: name of the job (must be unique within this project path)
-            
+        
         Examples:
             Here is a simple example to setup and run a MeamFit job:
             
             >>> pr = Project('meamfit')
             >>> job = pr.create.job.MeamFit(job_name='test_job')
-            >>> job.add_job_to_fitting(job_id=job_id) # job_id of the vasp MD job you want to use for potential fitting
+            >>> job.add_job_to_fitting(job_id=job_id) # job_id of the vasp MD job using for potential fitting
             >>> job.run()       
         
+        Args:
+            project: Project object (defines path where job will be created and stored)
+            job_name: name of the job (must be unique within this project path)
+            
         """
         super(MeamFit, self).__init__(project, job_name)
         self.__version__ = None

From 110e2877dbc990331b13e9efe25906083336c231 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 4 May 2022 13:56:01 +0200
Subject: [PATCH 146/434] sorting structures

---
 pyiron_contrib/atomistics/atomicrex/structure_list.py | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index fa1ebc410..47894320f 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -761,3 +761,13 @@ def predefined_structure_xml(
     else:
         struct_xml.append(fit_properties)
     return struct_xml
+
+def sort_structure(structure, forces=None):
+    sort_array = get_sort_array(structure)
+    if forces is None:
+        return structure[sort_array]
+    return structure[sort_array], forces[sort_array]
+
+def get_sort_array(structure):
+    sort_array = np.argsort(structure.numbers, kind="stable")
+    return sort_array
\ No newline at end of file

From 8fd0f9c6654640f753604a8f7296a487763ed72e Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 4 May 2022 13:56:59 +0200
Subject: [PATCH 147/434] revert

---
 pyiron_contrib/atomistics/atomicrex/structure_list.py | 10 ----------
 1 file changed, 10 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index 47894320f..fa1ebc410 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -761,13 +761,3 @@ def predefined_structure_xml(
     else:
         struct_xml.append(fit_properties)
     return struct_xml
-
-def sort_structure(structure, forces=None):
-    sort_array = get_sort_array(structure)
-    if forces is None:
-        return structure[sort_array]
-    return structure[sort_array], forces[sort_array]
-
-def get_sort_array(structure):
-    sort_array = np.argsort(structure.numbers, kind="stable")
-    return sort_array
\ No newline at end of file

From 5554b3f6f63bade6d56141d8a72c6da9fb6e8f18 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 4 May 2022 13:57:37 +0200
Subject: [PATCH 148/434] sorting

---
 .../atomistics/atomicrex/structure_list.py           | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index fa1ebc410..cbca1e7a9 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -761,3 +761,15 @@ def predefined_structure_xml(
     else:
         struct_xml.append(fit_properties)
     return struct_xml
+
+
+def sort_structure(structure, forces=None):
+    sort_array = get_sort_array(structure)
+    if forces is None:
+        return structure[sort_array]
+    return structure[sort_array], forces[sort_array]
+
+
+def get_sort_array(structure):
+    sort_array = np.argsort(structure.numbers, kind="stable")
+    return sort_array

From 47c2c7448d8deac29f1f292cb0fc81913805f5f6 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 1 Dec 2021 09:50:56 +0100
Subject: [PATCH 149/434] Add Abstract Mixin for Potential Fitting

---
 pyiron_contrib/atomistics/ml/__init__.py     |   0
 pyiron_contrib/atomistics/ml/potentialfit.py | 101 +++++++++++++++++++
 2 files changed, 101 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/ml/__init__.py
 create mode 100644 pyiron_contrib/atomistics/ml/potentialfit.py

diff --git a/pyiron_contrib/atomistics/ml/__init__.py b/pyiron_contrib/atomistics/ml/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
new file mode 100644
index 000000000..f174bbc43
--- /dev/null
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -0,0 +1,101 @@
+"""
+Abstract base class for fitting interactomic potentials.
+"""
+
+import abc
+
+import pandas as pd
+
+from pyiron_base import FlattenedStorage
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer
+
+class PotentialFit(abc.ABC):
+    """
+    Abstract mixin that defines a general interface to potential fitting codes.
+
+    Training data can be added to the job with :method:`~.add_training_data`.  This should be atom structures with
+    (at least) corresponding energies and forces, but additional (per structure or atom) maybe added.  Subclasses of
+    :class:`~.TrainingContainer` that define and handle such data are explicitly allowed.
+
+    :property:`~.training_data` and :property:`~.predicted_data` can be used to access 
+    """
+
+    @abc.abstractmethod
+    def _add_training_data(self, container: TrainingContainer) -> None:
+        pass
+
+    def add_training_data(self, container: TrainingContainer) -> None:
+        """
+        Add data to the fit.
+
+        Calling this multiple times appends data to internal storage.
+
+        Args:
+            container (:class:`.TrainingContainer`): container holding data to fit
+        """
+        if self.status.initialized:
+            self._add_training_data(container)
+        else:
+            raise ValueError("Data can only be added before fitting is started!")
+
+    @abstract
+    def _get_training_data(self) -> FlattenedStorage:
+        pass
+
+    @property
+    def training_data(self) -> FlattenedStorage:
+        """
+        Return all training data added so far.
+
+        Returns:
+            :class:`pyiron_base.FlattenedStorage`: container holding all training data
+        """
+        return self._get_training_data()
+
+    @abstract
+    def _get_predicted_data(self) -> FlattenedStorage:
+        pass
+
+    @property
+    def predicted_data(self) -> FlattenedStorage:
+        """
+        Predicted properties of the training data after the fit.
+
+        Returns:
+            :class:`pyiron_base.FlattenedStorage`: container holding all predictions of the fitted potential on the
+                                                   training data
+        """
+        if self.status.finished:
+            return self._get_predicted_data()
+        else:
+            raise ValueError("Data can only be accessed after successful fit!")
+
+    def plot(self):
+        """
+        Plots correlation and (training) error histograms.
+        """
+        if not self.status.finished:
+            raise ValueError("Results can only be plotted after job finished successfully!")
+
+        energy_train = self.training_data["energy"] / self.training_data["length"]
+        energy_pred = self.predicted_data["energy"] / self.predicted_data["length"]
+
+        plt.subplot(1, 2, 1)
+        plt.scatter(energy_train, energy_pred)
+        plt.xlabel("True Energy Per Atom [eV]")
+        plt.ylabel("Predicted Energy Per Atom [eV]")
+
+        plt.subplot(1, 2, 2)
+        plt.hist(energy_train - energy_pred)
+        plt.xlabel("Training Error [eV]")
+
+    @abstract
+    def get_lammps_potential(self) -> pd.DataFrame:
+        """
+        Return a pyiron compatible dataframe that defines a potential to be used with a Lammps job (or subclass
+        thereof).
+
+        Returns:
+            DataFrame: contains potential information to be used with a Lammps job.
+        """
+        pass

From ce68460252b41a591b921dbc6cd2fa98fe27a29c Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 1 Dec 2021 22:06:31 +0100
Subject: [PATCH 150/434] More promises in PotentialFit

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index f174bbc43..e8225329c 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -61,6 +61,10 @@ def predicted_data(self) -> FlattenedStorage:
         """
         Predicted properties of the training data after the fit.
 
+        In contrast to :property:`~.training_data` this may not contain the original atomic structures, but must be in
+        the same order.  Certain properties in the training data may be omitted from this data set, if the inconvenient
+        or impossible to predict.  This should be documented on the subclass for each specific code.
+
         Returns:
             :class:`pyiron_base.FlattenedStorage`: container holding all predictions of the fitted potential on the
                                                    training data

From 938bab3c91beaa013a94e835f3ea314b4e0838c3 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 1 Dec 2021 22:06:45 +0100
Subject: [PATCH 151/434] Implement PotentialFit for Mlip

---
 pyiron_contrib/atomistics/mlip/mlip.py | 39 +++++++++++++++++++++++---
 1 file changed, 35 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index 5776934a6..4f4e9258d 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -10,9 +10,10 @@
 import pandas as pd
 import posixpath
 import scipy.constants
+from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
 from pyiron_base import state, GenericParameters, GenericJob, Executable, FlattenedStorage
 from pyiron_atomistics import ase_to_pyiron, Atoms
-from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
+from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
 from pyiron_contrib.atomistics.mlip.cfgs import savecfgs, loadcfgs, Cfg
 from pyiron_contrib.atomistics.mlip.potential import MtpPotential
 
@@ -28,8 +29,7 @@
 
 gpa_to_ev_ang = 1e22 / scipy.constants.physical_constants['joule-electron volt relationship'][0]
 
-
-class Mlip(GenericJob):
+class Mlip(GenericJob, PotentialFit):
     def __init__(self, project, job_name):
         super(Mlip, self).__init__(project, job_name)
         self.__version__ = '0.1.0'
@@ -68,6 +68,22 @@ def potential_files(self):
         if os.path.exists(pot) and os.path.exists(states):
             return [pot, states]
 
+    def _get_elements(self):
+        """
+        Return elements in training in insertion order, i.e. elements seen earlier get lower indices.
+        """
+        elements = []
+        for job_id in self._job_dict:
+            j = self.project.inspect(job_id)
+            if j["NAME"] == "TrainingContainer":
+                candidates = j.to_object().get_elements()
+            else:
+                candidates = j["input/structure/species"]
+            for e in candidates:
+                if e not in elements:
+                    elements.append(e)
+        return elements
+
     def potential_dataframe(self, elements=None):
         """
         :class:`pandas.DataFrame`: potential dataframe for lammps jobs
@@ -84,7 +100,7 @@ def potential_dataframe(self, elements=None):
         if elements is None:
             elements = self.input["species"]
             if elements is None:
-                raise ValueError("elements not defined in input, elements must be explicitely passed!")
+                elements = self._get_elements() # AAAH
 
         if self.status.finished:
             return pd.DataFrame({
@@ -459,6 +475,21 @@ def _find_potential(potential_name):
         raise ValueError('Potential not found!')
 
 
+    # PotentialFit Implementation
+    def _add_training_data(self, container):
+        self.add_job_to_fitting(container.id, 0, container.number_of_structures, 1)
+
+    def _get_training_data(self):
+        # TODO/BUG: only works after input is written for now, instead this should go over _job_
+        return self["input/training_data"].to_object()
+
+    def _get_predicted_data(self):
+        return self["output/training_efs"].to_object()
+
+    def get_lammps_potential(self):
+        return self.potential_dataframe()
+
+
 class MlipParameter(GenericParameters):
     def __init__(self, separator_char=' ', comment_char='#', table_name="mlip_inp"):
         super(MlipParameter, self).__init__(separator_char=separator_char, comment_char=comment_char,

From 75aa8d245cc81b16d8c15af43e5e876a3686d9b0 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 19 Jan 2022 17:17:11 +0100
Subject: [PATCH 152/434] Fix docstring

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index e8225329c..f1416d682 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -17,7 +17,8 @@ class PotentialFit(abc.ABC):
     (at least) corresponding energies and forces, but additional (per structure or atom) maybe added.  Subclasses of
     :class:`~.TrainingContainer` that define and handle such data are explicitly allowed.
 
-    :property:`~.training_data` and :property:`~.predicted_data` can be used to access 
+    :property:`~.training_data` and :property:`~.predicted_data` can be used to access the initial training data and the
+    predicted data on them after the fit.
     """
 
     @abc.abstractmethod

From c5b8ac40e24cbfb2431cfc8c6218d7717583af7a Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 5 May 2022 14:18:23 +0200
Subject: [PATCH 153/434] Fix typo

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index f1416d682..ec054e73e 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -39,7 +39,7 @@ def add_training_data(self, container: TrainingContainer) -> None:
         else:
             raise ValueError("Data can only be added before fitting is started!")
 
-    @abstract
+    @abc.abstractmethod
     def _get_training_data(self) -> FlattenedStorage:
         pass
 
@@ -53,7 +53,7 @@ def training_data(self) -> FlattenedStorage:
         """
         return self._get_training_data()
 
-    @abstract
+    @abc.abstractmethod
     def _get_predicted_data(self) -> FlattenedStorage:
         pass
 
@@ -94,7 +94,7 @@ def plot(self):
         plt.hist(energy_train - energy_pred)
         plt.xlabel("Training Error [eV]")
 
-    @abstract
+    @abc.abstractmethod
     def get_lammps_potential(self) -> pd.DataFrame:
         """
         Return a pyiron compatible dataframe that defines a potential to be used with a Lammps job (or subclass

From 8fabdc51213a8c3adab4155d00e931a7d7c14bf4 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 5 May 2022 14:20:35 +0200
Subject: [PATCH 154/434] Fix off-by-one when passing training data

---
 pyiron_contrib/atomistics/mlip/mlip.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index 4f4e9258d..78362f638 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -477,7 +477,7 @@ def _find_potential(potential_name):
 
     # PotentialFit Implementation
     def _add_training_data(self, container):
-        self.add_job_to_fitting(container.id, 0, container.number_of_structures, 1)
+        self.add_job_to_fitting(container.id, 0, container.number_of_structures - 1, 1)
 
     def _get_training_data(self):
         # TODO/BUG: only works after input is written for now, instead this should go over _job_

From cda2d0946a91e96785ed00431df611eb9a231411 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 5 May 2022 15:39:28 +0200
Subject: [PATCH 155/434] Add missing import

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index ec054e73e..f2ebca931 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -5,6 +5,7 @@
 import abc
 
 import pandas as pd
+import matplotlib.pyplot as plt
 
 from pyiron_base import FlattenedStorage
 from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer

From bad975b0e3aabe49047ad7b1968d2439053865ea Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 5 May 2022 16:28:25 +0200
Subject: [PATCH 156/434] Do not mess up shape of energy arrays

---
 pyiron_contrib/atomistics/mlip/mlip.py | 11 +++++------
 1 file changed, 5 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index 78362f638..a1d4f3e2b 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -161,10 +161,9 @@ def write_input(self):
 
         species = np.array(species)
         input_store = StructureStorage()
-        input_store.add_array('energy', dtype=np.float64, shape=(1,), per='chunk')
+        input_store.add_array('energy', dtype=np.float64, shape=(), per='chunk')
         input_store.add_array('forces', dtype=np.float64, shape=(3,), per='element')
         input_store.add_array('stress', dtype=np.float64, shape=(6,), per='chunk')
-        input_store.add_array('grade',  dtype=np.float64, shape=(1,), per='chunk')
         for cfg in loadcfgs(os.path.join(self.working_directory, "training.cfg")):
             struct = Atoms(symbols=species[np.cast[np.int64](cfg.types)], positions=cfg.pos, cell=cfg.lat, pbc=[True]*3) # HACK for pbc
             input_store.add_structure(struct, identifier=cfg.desc,
@@ -196,20 +195,20 @@ def collect_output(self):
         self._potential.load(os.path.join(self.working_directory, "Trained.mtp_"))
 
         training_store = FlattenedStorage()
-        training_store.add_array('energy', dtype=np.float64, shape=(1,), per='chunk')
+        training_store.add_array('energy', dtype=np.float64, shape=(), per='chunk')
         training_store.add_array('forces', dtype=np.float64, shape=(3,), per='element')
         training_store.add_array('stress', dtype=np.float64, shape=(6,), per='chunk')
-        training_store.add_array('grade',  dtype=np.float64, shape=(1,), per='chunk')
+        training_store.add_array('grade',  dtype=np.float64, shape=(), per='chunk')
         for cfg in loadcfgs(os.path.join(self.working_directory, "training_efs.cfg")):
             training_store.add_chunk(len(cfg.pos), identifier=cfg.desc,
                     energy=cfg.energy, forces=cfg.forces, stress=cfg.stresses, grade=cfg.grade
             )
 
         testing_store = FlattenedStorage()
-        testing_store.add_array('energy', dtype=np.float64, shape=(1,), per='chunk')
+        testing_store.add_array('energy', dtype=np.float64, shape=(), per='chunk')
         testing_store.add_array('forces', dtype=np.float64, shape=(3,), per='element')
         testing_store.add_array('stress', dtype=np.float64, shape=(6,), per='chunk')
-        testing_store.add_array('grade',  dtype=np.float64, shape=(1,), per='chunk')
+        testing_store.add_array('grade',  dtype=np.float64, shape=(), per='chunk')
         for cfg in loadcfgs(os.path.join(self.working_directory, "testing_efs.cfg")):
             testing_store.add_chunk(len(cfg.pos), identifier=cfg.desc,
                     energy=cfg.energy, forces=cfg.forces, stress=cfg.stresses, grade=cfg.grade

From a529b635f1dc97d2bbd8fd5f57d70542e483ba02 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 5 May 2022 16:37:28 +0200
Subject: [PATCH 157/434] Do not save grades for input structures

They were not properly saved before and not necessary right now, so do
not bother allocating them for now.
---
 pyiron_contrib/atomistics/mlip/mlip.py | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index a1d4f3e2b..b70b5f13e 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -198,20 +198,18 @@ def collect_output(self):
         training_store.add_array('energy', dtype=np.float64, shape=(), per='chunk')
         training_store.add_array('forces', dtype=np.float64, shape=(3,), per='element')
         training_store.add_array('stress', dtype=np.float64, shape=(6,), per='chunk')
-        training_store.add_array('grade',  dtype=np.float64, shape=(), per='chunk')
         for cfg in loadcfgs(os.path.join(self.working_directory, "training_efs.cfg")):
             training_store.add_chunk(len(cfg.pos), identifier=cfg.desc,
-                    energy=cfg.energy, forces=cfg.forces, stress=cfg.stresses, grade=cfg.grade
+                    energy=cfg.energy, forces=cfg.forces, stress=cfg.stresses
             )
 
         testing_store = FlattenedStorage()
         testing_store.add_array('energy', dtype=np.float64, shape=(), per='chunk')
         testing_store.add_array('forces', dtype=np.float64, shape=(3,), per='element')
         testing_store.add_array('stress', dtype=np.float64, shape=(6,), per='chunk')
-        testing_store.add_array('grade',  dtype=np.float64, shape=(), per='chunk')
         for cfg in loadcfgs(os.path.join(self.working_directory, "testing_efs.cfg")):
             testing_store.add_chunk(len(cfg.pos), identifier=cfg.desc,
-                    energy=cfg.energy, forces=cfg.forces, stress=cfg.stresses, grade=cfg.grade
+                    energy=cfg.energy, forces=cfg.forces, stress=cfg.stresses
             )
 
         with self.project_hdf5.open('output') as hdf5_output:

From a4aada019e702b3904e76ce756b6c201feeae569 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 5 May 2022 17:36:06 +0200
Subject: [PATCH 158/434] Document usage of TrainingStorage

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index f2ebca931..e15ea13b3 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -8,7 +8,7 @@
 import matplotlib.pyplot as plt
 
 from pyiron_base import FlattenedStorage
-from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer, TrainingStorage
 
 class PotentialFit(abc.ABC):
     """
@@ -41,16 +41,16 @@ def add_training_data(self, container: TrainingContainer) -> None:
             raise ValueError("Data can only be added before fitting is started!")
 
     @abc.abstractmethod
-    def _get_training_data(self) -> FlattenedStorage:
+    def _get_training_data(self) -> TrainingStorage:
         pass
 
     @property
-    def training_data(self) -> FlattenedStorage:
+    def training_data(self) -> TrainingStorage:
         """
         Return all training data added so far.
 
         Returns:
-            :class:`pyiron_base.FlattenedStorage`: container holding all training data
+            :class:`pyiron_contrib.atomistics.atomistics.job.trainingcontainer.TrainingStorage`: container holding all training data
         """
         return self._get_training_data()
 

From 7553bd3084165d568f5af9639276f57566ae8c84 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 6 May 2022 17:17:05 +0200
Subject: [PATCH 159/434] blanket impl

---
 pyiron_contrib/atomistics/atomicrex/base.py   | 42 +++++++++++++------
 .../atomistics/atomicrex/structure_list.py    |  8 ++++
 pyiron_contrib/atomistics/ml/potentialfit.py  | 16 +------
 3 files changed, 40 insertions(+), 26 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/base.py b/pyiron_contrib/atomistics/atomicrex/base.py
index e147fd8c4..57f91a55e 100644
--- a/pyiron_contrib/atomistics/atomicrex/base.py
+++ b/pyiron_contrib/atomistics/atomicrex/base.py
@@ -4,8 +4,9 @@
 
 """Pyiron interface to atomicrex"""
 import numpy as np
+import pandas as pd
 
-from pyiron_base import state, GenericJob, Executable
+from pyiron_base import state, GenericJob, Executable, FlattenedStorage
 
 from pyiron_contrib.atomistics.atomicrex.general_input import (
     GeneralARInput,
@@ -15,16 +16,10 @@
 from pyiron_contrib.atomistics.atomicrex.potential_factory import ARPotFactory
 from pyiron_contrib.atomistics.atomicrex.output import Output
 from pyiron_contrib.atomistics.atomicrex.function_factory import FunctionFactory
+from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer, TrainingStorage
 
-
-## Class defined for future addition of other codes
-## Not sure which functionality (if any) can be extracted yet, but a similar pattern is followed in other pyiron modules
-class PotentialFittingBase(GenericJob):
-    def __init__(self, project, job_name):
-        super().__init__(project, job_name)
-
-
-class AtomicrexBase(PotentialFittingBase):
+class AtomicrexBase(GenericJob, PotentialFit):
     __version__ = "0.1.0"
     __hdf_version__ = "0.1.0"
     """Class to set up and run atomicrex jobs"""
@@ -248,8 +243,7 @@ def _executable_activate(self, enforce=False):
     # instead of the potential_as_pd_df function
     @property
     def lammps_potential(self):
-        pot = self.potential_as_pd_df()
-        return pot
+        return self.potential_as_pd_df()
 
     def potential_as_pd_df(self):
         """
@@ -259,6 +253,30 @@ def potential_as_pd_df(self):
         return self.potential._potential_as_pd_df(job=self)
 
 
+    #### PotentialFit methods
+    def _add_training_data(self, container: TrainingContainer) -> None:
+        self.structures.add_training_data(container)
+
+    def _get_training_data(self) -> TrainingStorage:
+        return self.structures.get_training_data()
+
+    def _get_predicted_data(self) -> FlattenedStorage:
+        return self.structures.get_predicted_data()
+
+    def get_lammps_potential(self) -> pd.DataFrame:
+        """
+        Return a pyiron compatible dataframe that defines a potential to be used with a Lammps job (or subclass
+        thereof).
+
+        Returns:
+            DataFrame: contains potential information to be used with a Lammps job.
+        """
+        return self.potential_as_pd_df()
+
+    @property
+    def plot(self):
+        return self.structures.plot
+
 class Factories:
     """
     Provides conventient acces to other factory classes.
diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index cbca1e7a9..3b76d237a 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -56,6 +56,14 @@ def __init__(self, num_atoms=1, num_structures=1):
             pass
         self._prepared_plotting = False
 
+    @property
+    def training_data(self):
+        pass
+
+    @property
+    def predicted_data(self):
+        pass
+
     def add_structure(
         self,
         structure,
diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index e15ea13b3..f8996b71b 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -76,24 +76,12 @@ def predicted_data(self) -> FlattenedStorage:
         else:
             raise ValueError("Data can only be accessed after successful fit!")
 
+    @property
     def plot(self):
         """
         Plots correlation and (training) error histograms.
         """
-        if not self.status.finished:
-            raise ValueError("Results can only be plotted after job finished successfully!")
-
-        energy_train = self.training_data["energy"] / self.training_data["length"]
-        energy_pred = self.predicted_data["energy"] / self.predicted_data["length"]
-
-        plt.subplot(1, 2, 1)
-        plt.scatter(energy_train, energy_pred)
-        plt.xlabel("True Energy Per Atom [eV]")
-        plt.ylabel("Predicted Energy Per Atom [eV]")
-
-        plt.subplot(1, 2, 2)
-        plt.hist(energy_train - energy_pred)
-        plt.xlabel("Training Error [eV]")
+        raise NotImplementedError("Implementation of interface to TrainingPlots in subclass necessary")
 
     @abc.abstractmethod
     def get_lammps_potential(self) -> pd.DataFrame:

From b1d6951cb88c456a4515eefcea87c528ba016a0e Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Sat, 7 May 2022 16:32:37 +0200
Subject: [PATCH 160/434] Wrap runnerase storageclasses in HDF-able classes.

---
 .../atomistics/runner/storageclasses.py       | 376 ++++++++++++++++++
 1 file changed, 376 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/runner/storageclasses.py

diff --git a/pyiron_contrib/atomistics/runner/storageclasses.py b/pyiron_contrib/atomistics/runner/storageclasses.py
new file mode 100644
index 000000000..e850e1ce0
--- /dev/null
+++ b/pyiron_contrib/atomistics/runner/storageclasses.py
@@ -0,0 +1,376 @@
+# coding: utf-8
+# Copyright (c) Georg-August-Universität Göttingen - Behler Group
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+"""Class Overrides for all `runnerase` storage classes.
+
+The ASE calculator for RuNNer, provided by the Python package `runnerase`,
+stores data like the values of symmetry functions or the weights of atomic
+neural networks in custom classes. However, these classes generally do not know
+how to write themselves to HDF5 storage format. Therefore, these classes are
+extended in this module with additional functions, typically `to_hdf(...)` and
+`from_hdf(...)`.
+
+Attributes
+----------
+     SymmetryFunctionSet : runnerase.SymmetryFunctionSet
+        Job class for generating and evaluating potential energy surfaces using
+        RuNNer.
+
+Reference
+---------
+    [RuNNer online documentation](https://theochem.gitlab.io/runner)
+"""
+
+from typing import Optional
+from abc import abstractmethod
+
+
+import numpy as np
+
+from runnerase.symmetryfunctions import SymmetryFunctionSet
+from runnerase.storageclasses import (RunnerSymmetryFunctionValues,
+                                      RunnerStructureSymmetryFunctionValues,
+                                      RunnerSplitTrainTest,
+                                      RunnerFitResults,
+                                      RunnerWeights, RunnerScaling)
+from pyiron_base import ProjectHDFio
+from pyiron_base.interfaces.has_hdf import HasHDF
+from pyiron_base import FlattenedStorage
+
+from .utils import pad, unpad
+
+
+class HDFSymmetryFunctionValues(FlattenedStorage):
+    """Extend runnerase RunnerSymmetryFunctionValues with HDF5 compatibility."""
+
+    __hdf_version__ = '0.3.0'
+
+    def from_runnerase(
+        self,
+        runnerase_sfvalues: RunnerSymmetryFunctionValues
+    ) -> None:
+        """Fill `self` with information of the corresponding `runnerase` object.
+
+        `runnerase` stores the symmetry function values of each structure in
+        a separate `RunnerStructureSymmetryFunctionValues` object. However,
+        it is very inefficient to read and write all of this information
+        separately into HDF5 storage. Therefore, we use a `FlattenedStorage`
+        where all the symmetry function values of all structures are stored
+        in one large flat array.
+
+        Matters are complicated further because `FlattenedStorage` only accepts
+        data chunks (read here: structures) where all different arrays of
+        information have the same length. Unfortunately, one can have different
+        numbers of symmetry functions for each element and varying numbers of
+        elements for each structure in a training dataset.
+
+        The solution here is to `pad` the sfvalues of each group of elements in
+        one structure with rows filled with `np.NaN`. This way, all arrays for
+        one structure have length `number_of_atoms` and can be efficiently
+        stored and retrieved even for large  datasets.
+
+        Parameters
+        ----------
+        runnerase_sfvalues : RunnerSymmetryFunctionValues
+            A `runnerase` class object containing the symmetry function values
+            for a whole dataset.
+        """
+        for structure_sfvalues in runnerase_sfvalues.data:
+
+            # Preprocess the symmetry function value arrays.
+            sfvalues_arrays = {}
+            for element, sfvalues in structure_sfvalues.data.items():
+                name = f'sfvalues_{element}'
+                shape = (sfvalues.shape[1],)
+                # Add arrays for storing the symmetry function values of all
+                # atoms of the same `element`, unless they are already present.
+                if name not in self.list_arrays():
+                    self.add_array(name, shape=shape, dtype=np.float64,
+                                   per='element', fill=np.NaN)
+
+                # Pad the sfvalues of the current `element` with `np.NaN` rows,
+                # so that the total length is equal to the number of atoms in
+                # the structure.
+                sfvalues_padded = pad(sfvalues, len(structure_sfvalues))
+
+                sfvalues_arrays[name] = sfvalues_padded
+
+            self.add_chunk(
+                len(structure_sfvalues),
+                energy_total=structure_sfvalues.energy_total,
+                energy_short=structure_sfvalues.energy_short,
+                energy_elec=structure_sfvalues.energy_elec,
+                charge=structure_sfvalues.charge,
+                **sfvalues_arrays
+            )
+
+    def to_runnerase(self) -> RunnerSymmetryFunctionValues:
+        """Create the corresponding `runnerase` object from `self`.
+
+        Returns
+        ----------
+        runnerase_sfvalues : RunnerSymmetryFunctionValues
+            A `runnerase` class object containing the symmetry function values
+            for a whole dataset.
+        """
+        runnerase_sfvalues = RunnerSymmetryFunctionValues()
+
+        for chunk_idx in range(len(self)):
+            # Create a new object for storing the sfvalues of one structure.
+            struct_sfvalues = RunnerStructureSymmetryFunctionValues()
+
+            # Fill the object with per-chunk properties.
+            struct_sfvalues.energy_total = self['energy_total', chunk_idx]
+            struct_sfvalues.energy_short = self['energy_short', chunk_idx]
+            struct_sfvalues.energy_elec = self['energy_elec', chunk_idx]
+            struct_sfvalues.charge = self['charge', chunk_idx]
+
+            # Read the symmetry function values.
+            for arrayname in self.list_arrays():
+                if arrayname.startswith('sfvalues'):
+                    element = arrayname.split('_')[1]
+                    sfvalues = self[f'sfvalues_{element}', chunk_idx]
+                    struct_sfvalues.data[element] = unpad(sfvalues)
+
+            # Append the structure to the container object
+            # `RunnerSymmetryFunctionValues`.
+            runnerase_sfvalues.data.append(struct_sfvalues)
+
+        return runnerase_sfvalues
+
+
+class RunneraseHDFMixin(HasHDF):
+    """Extend RunnerStructureSymmetryFunctionValues with HDF5 compatibility."""
+
+    __hdf_version__ = '0.3.0'
+
+    @property
+    @abstractmethod
+    def runnerase_properties(self):
+        """Define the class properties stored in `self.baseclass` objects."""
+        ...
+
+    @property
+    @abstractmethod
+    def baseclass(self):
+        """Define the base class which is wrapped by this HDF class."""
+        ...
+
+    def from_runnerase(
+        self,
+        runnerase_class
+    ) -> None:
+        """Fill `self` with information of the corresponding `runnerase` object.
+
+        Parameters
+        ----------
+        runnerase_split : RunnerSplitTrainTest
+            A `runnerase` class object containing the split between training
+            and testing data.
+        """
+        for prop in self.runnerase_properties:
+            self.__dict__[prop] = runnerase_class.__dict__[prop]
+
+    def to_runnerase(self) -> RunnerSplitTrainTest:
+        """Create the corresponding `runnerase` object from `self`.
+
+        Returns
+        ----------
+        runnerase_split : RunnerSplitTrainTest
+            A `runnerase` class object containing the split between training
+            and testing data.
+        """
+        runnerase_class = self.baseclass()
+
+        for prop in self.runnerase_properties:
+            runnerase_class.__dict__[prop] = self.__dict__[prop]
+
+        return runnerase_class
+
+    def _to_hdf(
+        self,
+        hdf: ProjectHDFio,
+        group_name: Optional[str] = None
+    ) -> None:
+        """Write `self` to HDF5 storage.
+
+        Parameters
+        ----------
+        hdf : ProjectHDFio
+            The HDF file where `self` will be stored.
+        group_name : str
+            The name of the subgroup.
+        """
+        if group_name is None:
+            group_name = self._get_hdf_group_name()
+
+        # Store HDF node metadata.
+        with hdf.open(group_name) as hdf_group:
+            hdf_group['NAME'] = self.__class__.__name__
+            hdf_group['TYPE'] = str(type(self))
+            hdf_group['HDF_VERSION'] = self.__hdf_version__
+
+            for idx, prop in enumerate(self.runnerase_properties):
+                hdf_group[f'{prop}__index_{idx}'] = self.__dict__[prop]
+
+    def _from_hdf(
+        self,
+        hdf: ProjectHDFio,
+        group_name: Optional[str] = None,
+        version: Optional[str] = None
+    ) -> 'HDFSplitTrainTest':
+        """Read `self` from HDF5 storage.
+
+        Parameters
+        ----------
+        hdf : ProjectHDFio
+            The HDF file where `self` will be stored.
+        group_name : str
+            The name of the subgroup.
+        """
+        if version != self.__hdf_version__:
+            raise RuntimeError('Invalid HDF5 version found while reading '
+                               + self.__class__.__name__)
+
+        if group_name is None:
+            group_name = self._get_hdf_group_name()
+
+        # Open HDF file at the right group with a context manager.
+        with hdf.open(group_name) as hdf_group:
+            for node in hdf_group.list_nodes():
+                for prop in self.runnerase_properties:
+                    if prop in node:
+                        self.__dict__[prop] = hdf_group[node]
+
+        return self
+
+    def _get_hdf_group_name(self):
+        return self.__class__.__name__
+
+
+class HDFSymmetryFunctionSet(SymmetryFunctionSet, RunneraseHDFMixin):
+    """Extend runnerase SymmetryFunctionSet with HDF5 compatibility."""
+
+    __hdf_version__ = '0.3.0'
+
+    @property
+    def runnerase_properties(self):
+        """Show class properties stored in `SymmetryFunctionSet` objects."""
+        return ['_sets', '_symmetryfunctions', 'min_distances']
+
+    @property
+    def baseclass(self):
+        """Define the base class which is wrapped by this HDF class."""
+        return SymmetryFunctionSet
+
+    def _to_hdf(
+        self,
+        hdf: ProjectHDFio
+    ) -> None:
+        """Write `self` to HDF5 storage.
+
+        `runnerase`s SymmetryFunctionSet has the convenient property that
+        all symmetry functions can be written to and read from a list
+        representation. Therefore, they are also stored as lists in HDF format.
+
+        Parameters
+        ----------
+        hdf : ProjectHDFio
+            The HDF file where `self` will be stored.
+        """
+        for idx, sfset in enumerate(self.sets):
+            hdfset = HDFSymmetryFunctionSet()
+            hdfset.from_runnerase(sfset)
+            hdfset.to_hdf(hdf=hdf, group_name=f'set__index_{idx}')
+
+        symmetryfunctions = [sf.to_list() for sf in self.symmetryfunctions]
+        hdf['symmetryfunctions__index_0'] = symmetryfunctions
+
+    def _from_hdf(
+        self,
+        hdf: ProjectHDFio,
+        version: Optional[str] = None
+    ) -> 'HDFSplitTrainTest':
+        """Read `self` from HDF5 storage.
+
+        Parameters
+        ----------
+        hdf : ProjectHDFio
+            The HDF file where `self` will be stored.
+        group_name : str
+            The name of the subgroup.
+        """
+        if version != self.__hdf_version__:
+            raise RuntimeError('Invalid HDF5 version found while reading '
+                               + self.__class__.__name__)
+
+        # Reload symmetry function sets.
+        for group in hdf.list_groups():
+            if group.startswith('set'):
+                new_set = hdf.__getitem__(group).to_object()
+                self.append(new_set)
+
+        for node in hdf.list_nodes():
+            # Reload symmetry functions.
+            if node.startswith('symmetryfunctions'):
+                sflist = hdf.__getitem__(node)
+                self.from_list(sflist)
+
+        return self
+
+
+class HDFSplitTrainTest(RunnerSplitTrainTest, RunneraseHDFMixin):
+    """Mix HDF5 compatibility into RunnerSplitTrainTest`."""
+
+    @property
+    def runnerase_properties(self):
+        """Show class properties stored in `RunnerSplitTrainTest` objects."""
+        return ['train', 'test']
+
+    @property
+    def baseclass(self):
+        """Define the base class which is wrapped by this HDF class."""
+        return RunnerSplitTrainTest
+
+
+class HDFFitResults(RunnerFitResults, RunneraseHDFMixin):
+    """Mix HDF5 compatibility into RunnerFitResults`."""
+
+    @property
+    def runnerase_properties(self):
+        """Show class properties stored in `RunnerFitResults` objects."""
+        return ['epochs', 'rmse_energy', 'rmse_forces', 'rmse_charge',
+                'opt_rmse_epoch', 'units']
+
+    @property
+    def baseclass(self):
+        """Define the base class which is wrapped by this HDF class."""
+        return RunnerFitResults
+
+
+class HDFWeights(RunnerWeights, RunneraseHDFMixin):
+    """Mix HDF5 compatibility into RunnerWeights`."""
+
+    @property
+    def runnerase_properties(self):
+        """Show class properties stored in `RunnerWeights` objects."""
+        return ['data']
+
+    @property
+    def baseclass(self):
+        """Define the base class which is wrapped by this HDF class."""
+        return RunnerWeights
+
+
+class HDFScaling(RunnerScaling, RunneraseHDFMixin):
+    """Mix HDF5 compatibility into RunnerScaling`."""
+
+    @property
+    def runnerase_properties(self):
+        """Show class properties stored in `RunnerScaling` objects."""
+        return ['data', 'target_min', 'target_max']
+
+    @property
+    def baseclass(self):
+        """Define the base class which is wrapped by this HDF class."""
+        return RunnerScaling

From 2652fb1be0810f777ad4c9e0a13f2c249a42b470 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Sat, 7 May 2022 16:32:48 +0200
Subject: [PATCH 161/434] Add utility functions.

---
 pyiron_contrib/atomistics/runner/utils.py | 107 ++++++++++++++++++++++
 1 file changed, 107 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/runner/utils.py

diff --git a/pyiron_contrib/atomistics/runner/utils.py b/pyiron_contrib/atomistics/runner/utils.py
new file mode 100644
index 000000000..9ec14d6b5
--- /dev/null
+++ b/pyiron_contrib/atomistics/runner/utils.py
@@ -0,0 +1,107 @@
+# encoding: utf-8
+# Copyright (c) Georg-August-Universität Göttingen - Behler Group
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+"""Utility functions for use with the pyiron Hamiltonian of RuNNer.
+
+Attributes
+----------
+    RunnerTrainingContainer : TrainingContainer
+        Extension of the TrainingContainer class with a function to convert
+        to_ase.
+
+Reference
+---------
+    [RuNNer online documentation](https://theochem.gitlab.io/runner)
+"""
+
+from typing import List, Optional
+
+import numpy as np
+
+from ase.atoms import Atoms
+
+from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase
+
+from runnerase.singlepoint import RunnerSinglePointCalculator
+
+from ..atomistics.job.trainingcontainer import TrainingContainer
+
+
+def container_to_ase(container: TrainingContainer) -> List[Atoms]:
+    """Convert a `TrainingContainer` into a list of ASE Atoms objects."""
+    structure_lst = []
+
+    for row in list(zip(*container.to_list())):
+
+        # Retrieve all properties, i.e. energy, forces, etc.
+        structure, energy, forces, totalcharge, charges, _ = row
+
+        # Retrieve atomic positions, cell vectors, etc.
+        atoms = pyiron_to_ase(structure)
+
+        # Attach properties to the Atoms object.
+        atoms.set_initial_charges(charges)
+        atoms.calc = RunnerSinglePointCalculator(
+            atoms=atoms,
+            energy=energy,
+            forces=forces,
+            totalcharge=totalcharge
+        )
+        structure_lst.append(atoms)
+
+    return structure_lst
+
+
+def ase_to_container(
+    structures: List[Atoms],
+    container: Optional[TrainingContainer]
+) -> None:
+    """Add `structures` to `TrainingContainer`."""
+    for structure in structures:
+
+        properties = {}
+
+        # If the structure has a calculator attached to it, get energies,
+        # forces, etc.
+        if structure.calc is not None:
+            properties['energy'] = structure.get_potential_energy()
+            properties['forces'] = structure.get_forces()
+            properties['charges'] = structure.get_initial_charges()
+
+            if isinstance(structure.calc, RunnerSinglePointCalculator):
+                properties['totalcharge'] = structure.calc.get_property(
+                    'totalcharge'
+                )
+            else:
+                properties['totalcharge'] = np.sum(properties['charges'])
+
+        # StructureStorage needs a `spins` property, but not all ASE Atoms
+        # objects have that.
+        if not hasattr(structure, 'spins'):
+            structure.spins = None
+
+        container.include_structure(structure, **properties)
+
+
+
+def pad(array: np.ndarray, desired_length: int) -> np.ndarray:
+    """Pad `sfvalues` with `np.NaN` rows up to `num_atoms`."""
+    # Create a sequence of missing indices.
+    all_indices = np.arange(0, desired_length, 1)
+    contained_indices = array[:, 0].astype(int)
+    missing_indices = np.delete(all_indices, contained_indices)
+
+    # Create an np.NaN-filled array for the padded sfvalues data.
+    array_padded = np.empty(shape=(desired_length, array.shape[1]))
+    array_padded[:] = np.NaN
+
+    # Insert first the data for this atom, second the np.NaN values.
+    array_padded[:len(contained_indices), :] = array
+    array_padded[len(contained_indices):, 0] = missing_indices
+
+    return array_padded
+
+
+def unpad(array: np.ndarray):
+    """Remove all rows containing NaN values from an ndarray."""
+    return array[~np.isnan(array).any(axis=1), :]

From 6026d2048b8d8802dfec7173a3396c2a09edaa1c Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Sat, 7 May 2022 16:33:05 +0200
Subject: [PATCH 162/434] Make RunnerJob compatible with freshly published
 runnerase package.

---
 pyiron_contrib/atomistics/runner/job.py | 421 +++++++++++++-----------
 1 file changed, 235 insertions(+), 186 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 9d45b44f6..caf286170 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -1,84 +1,72 @@
 # coding: utf-8
-# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational
-# Materials Design (CM) Department
+# Copyright (c) Georg-August-Universität Göttingen - Behler Group
 # Distributed under the terms of "New BSD License", see the LICENSE file.
-
 """Pyiron Hamiltonian for machine-learning with RuNNer.
 
 The RuNNer Neural Network Energy Representation is a framework for the
 construction of high-dimensional neural network potentials developed in the
 group of Prof. Dr. Jörg Behler at Georg-August-Universität Göttingen.
 
-Provides:
-    - PotentialFittingBase (GenericJob): Future base class for all fitting
-                                         codes in pyiron. Originally provided
-                                         in the AtomicRex module of
-                                         pyiron_contrib.
-    - RunnerStructureContainer (StructureStorage): Storage container for
-                                                   RuNNer training datasets.
-
-FIXME:
-At this point, RunnerFit heavily relies on an unpublished version of an ASE
-calculator for RuNNer.
-
-Reference:
-    - RuNNer online documentation](https://theochem.gitlab.io/runner)
+Attributes
+----------
+     RunnerJob : GenericJob, HasStorage
+        Job class for generating and evaluating potential energy surfaces using
+        RuNNer.
+
+Reference
+---------
+    [RuNNer online documentation](https://theochem.gitlab.io/runner)
+    
+FIXME
+-----
+Group name wieder rausschmeißen
+SymmetryFunctionValues no Class, instead make it a function each.
+np.nan init ist nicht noetig, 0.0 geht auch.
+theoretisch wäre das besser das nicht direkt zu machen.
+ersetze trainingcontainer durch trainingstorage
+Paket bitte auch via Conda Forge anbieten
+Try inhereting from PotentialFit class
+
+use one trainingstorage, one for runner input structures and one for runner
+output structures.
 """
 
+from typing import Optional, List, Union
+
 import numpy as np
 
+from ase.atoms import Atoms as ASEAtoms
+
 from runnerase.io.ase import (read_results_mode1, read_results_mode2,
                               read_results_mode3)
 from runnerase import Runner
 from runnerase.defaultoptions import DEFAULT_PARAMETERS
 from runnerase.singlepoint import RunnerSinglePointCalculator
 
-from pyiron_base import state, Executable, DataContainer, GenericJob
+from pyiron import Project
+from pyiron_base import ProjectHDFio
+from pyiron_base import state, Executable, GenericJob, DataContainer
 from pyiron_base.generic.object import HasStorage
-from pyiron_atomistics.atomistics.structure.atoms import pyiron_to_ase
+
+from pyiron_atomistics.atomistics.structure.atoms import Atoms
 
 from ..atomistics.job.trainingcontainer import TrainingContainer
+from .utils import container_to_ase
+from .storageclasses import (HDFSymmetryFunctionSet, HDFSymmetryFunctionValues,
+                             HDFSplitTrainTest, HDFFitResults, HDFWeights,
+                             HDFScaling)
 
 __author__ = 'Alexander Knoll'
-__copyright__ = 'Copyright 2021, Georg-August-Universität Göttingen - Behler '\
-                'Group'
-__version__ = '0.1.0'
 __maintainer__ = 'Alexander Knoll'
 __email__ = 'alexander.knoll@chemie.uni-goettingen.de'
+__copyright__ = 'Copyright 2022, Georg-August-Universität Göttingen - Behler '\
+                'Group'
+__version__ = '0.1.0'
 __status__ = 'development'
-__date__ = 'April 28, 2022'
-
-
-class RunnerTrainingContainer(TrainingContainer):
-    """Store chemical structures as a Runner training dataset."""
-
-    def to_ase(self):
-        """Convert all attached structures to a list of ASE Atoms objects."""
-        structure_lst = []
-        for idx, structure in enumerate(self.iter_structures()):
-            # Retrieve all properties, i.e. energy, forces, etc.
-            energy = self._container.get_array('energy', idx)
-            forces = self._container.get_array('forces', idx)
-            charges = self._container.get_array('charges', idx)
-            totalcharge = self._container.get_array('totalcharge', idx)
-
-            # Retrieve atomic positions, cell vectors, etc.
-            atoms = pyiron_to_ase(structure)
-
-            # Attach properties to the Atoms object.
-            atoms.set_initial_charges(charges)
-            atoms.calc = RunnerSinglePointCalculator(
-                atoms=atoms,
-                energy=energy,
-                forces=forces,
-                totalcharge=totalcharge
-            )
-            structure_lst.append(atoms)
-
-        return structure_lst
+__date__ = 'May 02, 2022'
 
 
-class RunnerFit(GenericJob, HasStorage):
+class RunnerJob(GenericJob, HasStorage):
     """Generate a potential energy surface using RuNNer.
 
     The RuNNer Neural Network Energy Representation (RuNNer) is a Fortran code
@@ -87,106 +75,108 @@ class RunnerFit(GenericJob, HasStorage):
     Göttingen.
 
     RuNNer operates in three different modes:
+
         - Mode 1: Calculation of symmetry function values. Symmetry functions
-                  are many-body descriptors for the chemical environment of an
-                  atom.
+          are many-body descriptors for the chemical environment of an atom.
         - Mode 2: Fitting of the potential energy surface.
         - Mode 3: Prediction. Use the previously generated high-dimensional
-                  potential energy surface to predict the energy and force
-                  of an unknown chemical configuration.
+          potential energy surface to predict the energy and force of an
+          unknown chemical configuration.
 
     The different modes generate a lot of output:
+
         - Mode 1:
-            - sfvalues:       The values of the symmetry functions for each
-                              atom.
+            - sfvalues: The values of the symmetry functions for each atom.
             - splittraintest: which structures belong to the training and which
-                              to the testing set. ASE needs this
-                              information to generate the relevant input files
-                              for RuNNer Mode 2.
+              to the testing set. ASE needs this information to generate the
+              relevant input files for RuNNer Mode 2.
+
         - Mode 2:
-            - weights:        The neural network weights.
-            - scaling:        The symmetry function scaling factors.
+            - weights: The neural network weights.
+            - scaling: The symmetry function scaling factors.
 
-        - Mode 3: predict the total energy and atomic forces for a structure.
+        - Mode 3:
+            - energy
+            - forces
 
-    Examples:
+    Examples
+    --------
     Starting a new calculation (Mode 1):
 
     ```python
-        from pyiron import Project
-        from job import RunnerFit
-        import ase.io.runner.runner as io
+    from pyiron import Project
+    from job import RunnerFit
+    from runnerase import read_runnerase
 
-        # Create an empty sample project and a new job.
-        pr = Project(path='example')
-        job = pr.create_job(RunnerFit, 'mode1')
+    # Create an empty sample project and a new job.
+    pr = Project(path='example')
+    job = pr.create_job(RunnerJob, 'mode1')
 
-        # Import training dataset and RuNNer settings from RuNNer input.data
-        # and input.nn files using ASE's I/O routines.
-        structures, options = io.read_runnerase('./')
+    # Import training dataset and RuNNer settings from RuNNer input.data
+    # and input.nn files using ASE's I/O routines.
+    structures, options = read_runnerase('./')
 
-        # Attach the information to the job.
-        job.structures = structures
-        job.input.update(options)
+    # Attach the information to the job.
+    job.structures = structures
+    job.input.update(options)
 
-        # Set the RuNNer Mode to 1.
-        job.input.runner_mode = 1
+    # Set the RuNNer Mode to 1.
+    job.input.runner_mode = 1
 
-        job.run()
+    job.run()
+    ```
 
     Restarting Mode 1 and running Mode 2:
 
     ```python
-        job = Project('example')['mode1'].restart('mode2')
-        job.input.runner_mode = 2
-        job.run()
+    job = Project('example')['mode1'].restart('mode2')
+    job.input.runner_mode = 2
+    job.run()
     ```
 
     Restarting Mode 2 and running Mode 3:
 
     ```python
-        job = Project('runnertest')['mode2'].restart('mode3')
-        job.input.runner_mode = 3
-        job.run()
+    job = Project('runnertest')['mode2'].restart('mode3')
+    job.input.runner_mode = 3
+    job.run()
     ```
     """
 
-    __name__ = 'RuNNer'
+    __name__ = 'RuNNerJob'
 
     # These properties are needed by RuNNer as input data (depending on the
     # chosen RuNNer mode).
     _input_properties = ['scaling', 'weights', 'sfvalues', 'splittraintest']
 
-    # Define a default executable.
-    _executable = Executable(
-        codename='runner',
-        module='runner',
-        path_binary_codes=state.settings.resource_paths
-    )
-
-    def __init__(self, project, job_name, **kwargs):
+    def __init__(self, project: Project, job_name: str) -> None:
         """Initialize the class.
 
-        Args:
-            project (Project): The project container where the job is created.
-            job_name (str):  The label of the job (used for all directories).
+        Parameters
+        ----------
+            project : Project
+                The project container where the job is created.
+            job_name : str
+                The label of the job (used for all directories).
         """
         # Initialize the base class.
         GenericJob.__init__(self, project=project, job_name=job_name)
         HasStorage.__init__(self)
 
+        # Create groups for storing calculation inputs and outputs.
         self.storage.create_group('input')
         self.storage.create_group('output')
-        self.storage.structures = RunnerTrainingContainer(project, job_name)
+        # FIXME: use TrainingStorage instead.
+        self.storage.structures = TrainingContainer(project, job_name)
 
-        self.storage.input.update(DEFAULT_PARAMETERS)
+        # Initialize optional RuNNer input data as class properties.
+        self.storage.sfvalues = HDFSymmetryFunctionValues()
+        self.storage.splittraintest = HDFSplitTrainTest()
+        self.storage.scaling = HDFScaling()
+        self.storage.weights = HDFWeights()
 
-        for prop in self._input_properties:
-            self.storage.create_group(prop)
-
-            val = kwargs.pop(prop, None)
-            if val is not None:
-                self.storage[prop] = DataContainer(val)
+        # Set default parameters.
+        self.storage.input.update(DEFAULT_PARAMETERS)
 
         state.publications.add(self.publication)
 
@@ -235,6 +225,16 @@ def publication(self):
             ]
         }
 
+    @property
+    def input(self) -> DataContainer:
+        """Show input options in storage."""
+        return self.storage.input
+
+    @property
+    def output(self):
+        """Show all calculation output in storage."""
+        return self.storage.output
+
     @property
     def scaling(self):
         """Show the symmetry function scaling data in storage."""
@@ -245,6 +245,11 @@ def weights(self):
         """Show the atomic neural network weights data in storage."""
         return self.storage.weights
 
+    @weights.setter
+    def weights(self, weights: HDFWeights):
+        """Set the weights of the atomic neural networks in storage."""
+        self.storage.weights = weights
+
     @property
     def sfvalues(self):
         """Show the symmetry function value data in storage."""
@@ -256,40 +261,34 @@ def splittraintest(self):
         return self.storage.splittraintest
 
     @property
-    def input(self):
-        """Show input options in storage."""
-        return self.storage.input
-
-    @property
-    def output(self):
-        """Show all calculation output in storage."""
-        return self.storage.output
-
-    @property
-    def structures(self):
+    def structures(self) -> TrainingContainer:
         """Store a dataset consisting of many chemical structures."""
         return self.storage.structures
 
     @structures.setter
-    def structures(self, structures):
-        """Store a dataset consisting of many chemical structures.
-
-        Args:
-            structures (list): A list of ASE Atoms objects or Pyiron Atoms
-                               objects which are to be stored.
+    def structures(self, container: TrainingContainer) -> None:
+        """Append structures to storage.
+
+        Add a list of structures to storage.
+
+        Parameters
+        ----------
+            structures : List[Atoms]
+                A list of ASE Atoms objects or Pyiron Atoms objects which are
+                to be stored.
+
+        Examples
+        --------
+        ```python
+        >>> job.structures = [structure1, structure2]
+        >>> job.structures = [structure3, structure4]
+        >>> print(job.structures)
+        [structure1, structure2, structure3, structure4]
+        ```
         """
-        for structure in structures:
-            energy = structure.get_potential_energy()
-
-            if isinstance(structure.calc, RunnerSinglePointCalculator):
-                totalcharge = structure.calc.get_property('totalcharge')
-            else:
-                totalcharge = np.sum(structure.get_initial_charges())
-
-            self.storage.structures.include_structure(structure, energy,
-                                                      totalcharge=totalcharge)
+        self.storage.structures = container
 
-    def write_input(self):
+    def write_input(self) -> None:
         """Write the relevant job input files.
 
         This routine writes the input files for the job using the ASE Runner
@@ -299,31 +298,41 @@ def write_input(self):
         # Pay attention to the different name: `structures` --> `dataset`.
         calc = Runner(
             label='pyiron',
-            dataset=self.structures.to_ase(),
-            scaling=self.scaling.to_builtin(),
-            weights=self.weights.to_builtin(),
-            sfvalues=self.sfvalues.to_builtin(),
-            splittraintest=self.splittraintest.to_builtin(),
+            dataset=container_to_ase(self.structures),
+            scaling=self.storage.scaling.to_runnerase(),
+            weights=self.storage.weights.to_runnerase(),
+            sfvalues=self.storage.sfvalues.to_runnerase(),
+            splittraintest=self.storage.splittraintest.to_runnerase(),
             **self.input.to_builtin()
         )
 
-        # If no dataset were attached to the calculator, the single structure
-        # stored as the atoms property would be written instead.
+        # Set the correct elements of the system.
+        calc.set_elements()
+
+        # If no seed was specified yet, choose a random value.
+        if 'random_seed' not in calc.parameters:
+            calc.set(random_seed=np.random.randint(1, 1000))
+
+        # If no dataset was attached to the calculator, the single structure
+        # stored as the atoms property will be written instead.
         atoms = calc.dataset or calc.atoms
+
+        # Set the correct calculation directory and file prefix.
         calc.directory = self.working_directory
+        calc.prefix = f'mode{self.input.runner_mode}'
 
-        # Set the 'flags' which ASE uses to see which input files are written.
+        # Set the 'flags' which ASE uses to see which input files need to
+        # be written.
         targets = {1: 'sfvalues', 2: 'fit', 3: 'energy'}
-        system_changes = None  # Always perform a new calculation.
 
         calc.write_input(
             atoms,
-            targets[self.input['runner_mode']],
-            system_changes
+            targets[self.input.runner_mode],
+            system_changes=None
         )
 
-    def _executable_activate(self, enforce=False):
-        """Link to the Runner executable."""
+    def _executable_activate(self, enforce: bool = False) -> None:
+        """Link to the RuNNer executable."""
         if self._executable is None or enforce:
             self._executable = Executable(
                 codename='runner',
@@ -331,7 +340,7 @@ def _executable_activate(self, enforce=False):
                 path_binary_codes=state.settings.resource_paths
             )
 
-    def collect_output(self):
+    def collect_output(self) -> None:
         """Read and store the job results."""
         # Compose job label (needed by the ASE I/O routines) and store dir.
         label = f'{self.working_directory}/mode{self.input.runner_mode}'
@@ -341,78 +350,118 @@ def collect_output(self):
         # each structure and the information, which structure belongs to the
         # training and which to the testing set.
         if self.input.runner_mode == 1:
-            sfvalues, splittraintest = read_results_mode1(label, directory)
+            results = read_results_mode1(label, directory)
+
+            # Transform sfvalues into the pyiron class for HDF5 storage and
+            # store it in the output dictionary.
+            sfvalues = HDFSymmetryFunctionValues()
+            sfvalues.from_runnerase(results['sfvalues'])
             self.output.sfvalues = sfvalues
+
+            # Transform split data between training and testing set into the
+            # pyiron class for HDF5 storage and store it in the output
+            # dictionary.
+            splittraintest = HDFSplitTrainTest()
+            splittraintest.from_runnerase(results['splittraintest'])
             self.output.splittraintest = splittraintest
 
         # If successful, RuNNer Mode 2 returns the weights of the atomic neural
         # networks, the symmetry function scaling data, and the results of the
         # fitting process.
-        if self.input.runner_mode == 2:
-            fitresults, weights, scaling = read_results_mode2(
-                label,
-                directory
-            )
+        elif self.input.runner_mode == 2:
+            results = read_results_mode2(label, directory)
+
+            fitresults = HDFFitResults()
+            fitresults.from_runnerase(results['fitresults'])
             self.output.fitresults = fitresults
+
+            weights = HDFWeights()
+            weights.from_runnerase(results['weights'])
             self.output.weights = weights
+
+            scaling = HDFScaling()
+            scaling.from_runnerase(results['scaling'])
             self.output.scaling = scaling
 
         # If successful, RuNNer Mode 3 returns the energy and forces of the
         # structure for which it was executed.
-        if self.input.runner_mode == 3:
-            energy, forces = read_results_mode3(directory)
-            self.output.energy = energy
-            self.output.forces = forces
+        elif self.input.runner_mode == 3:
+            results = read_results_mode3(directory)
+            self.output.energy = results['energy']
+            self.output.forces = results['forces']
 
-        # Store all calculation rsults in the project's HDF5 file.
+        # Store all calculation results in the project's HDF5 file.
         self.to_hdf()
 
-    def to_hdf(self, hdf=None, group_name=None):
+    def to_hdf(
+        self,
+        hdf: Optional[ProjectHDFio] = None,
+        group_name: Optional[str] = None
+    ) -> None:
+        """Store all job information in HDF5 format.
+
+        Parameters
+        ----------
+            hdf : ProjectHDFio
+                HDF5-object which contains the project data.
+            group_name : str
+                Subcontainer name.
         """
-        Store all job information in HDF5 format.
+        # Replace the runnerase class `SymmetryFunctionSet` by the extended
+        # class from the `storageclasses` module which knows how to write itself
+        # to hdf.
+        sfset = self.storage.input.pop('symfunction_short')
+        new_sfset = HDFSymmetryFunctionSet()
+        new_sfset.from_runnerase(sfset)
+        self.input.symfunction_short = new_sfset
 
-        Args:
-            hdf (ProjectHDFio, optional): HDF5-object which contains the
-                                          project data.
-            group_name (str, optional):   Subcontainer name.
-        """
         GenericJob.to_hdf(self, hdf=hdf, group_name=group_name)
-        HasStorage.to_hdf(self, hdf=self.project_hdf5, group_name="")
-
-    def from_hdf(self, hdf=None, group_name=None):
-        """
-        Reload all job information from HDF5 format.
-
-        Args:
-            hdf (ProjectHDFio, optional): HDF5-object which contains the
-                                          project data.
-            group_name (str, optional):   Subcontainer name.
+        HasStorage.to_hdf(self, hdf=self.project_hdf5, group_name='')
+
+    def from_hdf(
+        self,
+        hdf: Optional[ProjectHDFio] = None,
+        group_name: Optional[str] = None
+    ) -> None:
+        """Reload all job information from HDF5 format.
+
+        Parameters
+        ----------
+            hdf : ProjectHDFio
+                HDF5-object which contains the project data.
+            group_name : str
+                Subcontainer name.
         """
         GenericJob.from_hdf(self, hdf=hdf, group_name=group_name)
-        HasStorage.from_hdf(self, hdf=self.project_hdf5, group_name="")
+        HasStorage.from_hdf(self, hdf=self.project_hdf5, group_name='')
 
-    def restart(self, *args, **kwargs):
-        """
-        Reload all calculation details.
+    def restart(
+        self,
+        job_name: Optional[str] = None,
+        job_type: Optional[str] = None
+    ) -> 'RunnerJob':
+        """Reload all calculation details.
 
         This procedure extends the base class `restart()` by setting results
         from previous calculations as input parameters to the new calculation.
         The recognized properties depend on the class variable
         self._input_properties (see class docstring for further details).
 
-        Returns:
-            new_ham (RunnerFit): the newly created RunnerFit object.
+        Returns
+        -------
+            new_ham : RunnerJob
+                the newly created RunnerJob object.
         """
         # Call the base class routine to generate the new Hamiltonian, which is
-        # a RunnerFit class instance.
+        # a RunnerJob class instance.
         # At this point, the Hamiltonian holds the input parameters,
         # structures, and outputs of the previous calculation. However, it
         # cannot access the relevant properties as input values which is
         # necessary for starting a new calculation.
-        new_ham = super().restart(*args, **kwargs)
+        new_ham = super().restart(job_name, job_type)
 
         for prop in self._input_properties:
             if prop in self.output.keys():
-                new_ham.storage[prop] = DataContainer(self.output[prop])
+                new_ham.storage[prop] = self.output[prop]
 
         return new_ham

From 9dc79b4d36df9212e72ee962f7a2421aa2dc65ca Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Sat, 7 May 2022 16:33:22 +0200
Subject: [PATCH 163/434] Add totalcharge and charges to TrainingContainer and
 TrainingStorage.

---
 .../atomistics/job/trainingcontainer.py       | 124 ++++++++----------
 1 file changed, 56 insertions(+), 68 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index be40fb0b7..cc823c55b 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -51,16 +51,7 @@ def __init__(self, project, job_name):
         super().__init__(project=project, job_name=job_name)
         self.__name__ = "TrainingContainer"
         self.__hdf_version__ = "0.3.0"
-        self._container = StructureStorage()
-        self._container.add_array("energy", dtype=np.float64, per="chunk")
-        self._container.add_array("forces", shape=(3,), dtype=np.float64, per="element")
-        # save stress in voigt notation
-        self._container.add_array("stress", shape=(6,), dtype=np.float64, per="chunk")
-        # Store total (per-structure) and atomic charge information.
-        self._container.add_array('totalcharge', dtype=np.float64, per='chunk')
-        self._container.add_array("charges", dtype=np.float64, per="element")
-
-        self._table_cache = None
+        self._container = TrainingStorage()
 
         self.input = DataContainer(
             {"save_neighbors": True, "num_neighbors": 12}, table_name="parameters"
@@ -77,7 +68,16 @@ def include_job(self, job, iteration_step=-1):
         self._container.include_job(job, iteration_step)
 
     @deprecate("Use add_structure instead")
-    def include_structure(self, structure, energy, forces=None, stress=None, name=None):
+    def include_structure(
+        self,
+        structure,
+        energy,
+        forces=None,
+        totalcharge=None,
+        charges=None,
+        stress=None,
+        name=None
+    ):
         """
         Add new structure to structure list and save energy and forces with it.
 
@@ -91,7 +91,12 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        self._container.include_structure(structure, energy, forces, stress, name)
+        self._container.include_structure(structure, energy,
+                                          forces=forces,
+                                          totalcharge=totalcharge,
+                                          charges=charges,
+                                          stress=stress,
+                                          name=name)
 
     def include_dataset(self, dataset):
         """
@@ -235,25 +240,6 @@ def sample(self, name: str, selector: Callable[[StructureStorage, int], bool]) -
         return cont
 
     @property
-    def _table(self):
-        if self._table_cache is None or len(self._table_cache) != len(self._container):
-            self._table_cache = pd.DataFrame({
-                "name":             [self._container.get_array("identifier", i)
-                                        for i in range(len(self._container))],
-                "atoms":            [self._container.get_structure(i)
-                                        for i in range(len(self._container))],
-                "energy":           [self._container.get_array("energy", i)
-                                        for i in range(len(self._container))],
-                "totalcharge":      [self._container.get_array("totalcharge", i)
-                                        for i in range(len(self._container))],
-                "forces":           [self._container.get_array("forces", i)
-                                        for i in range(len(self._container))],
-                "charges":           [self._container.get_array("charges", i)
-                                        for i in range(len(self._container))],
-                "stress":           [self._container.get_array("stress", i)
-                                        for i in range(len(self._container))],
-            })
-            self._table_cache["number_of_atoms"] = [len(s) for s in self._table_cache.atoms]
     def plot(self):
         """
         :class:`.TrainingPlots`: plotting interface
@@ -514,6 +500,10 @@ def __init__(self):
         self.add_array(
             "forces", shape=(3,), dtype=np.float64, per="element", fill=np.nan
         )
+        # Store total (per-structure) and atomic charge information.
+        self.add_array('totalcharge', dtype=np.float64, per='chunk',
+                       fill=np.nan)
+        self.add_array("charges", dtype=np.float64, per="element", fill=np.nan)
         # save stress in voigt notation
         self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
         self._table_cache = None
@@ -540,6 +530,8 @@ def to_pandas(self):
                     "name": [self.get_array("identifier", i) for i in range(len(self))],
                     "atoms": [self.get_structure(i) for i in range(len(self))],
                     "energy": [self.get_array("energy", i) for i in range(len(self))],
+                    "totalcharge": [self.get_array("totalcharge", i) for i in range(len(self))],
+                    "charges": [self.get_array("charges", i) for i in range(len(self))],
                     "forces": [self.get_array("forces", i) for i in range(len(self))],
                     "stress": [self.get_array("stress", i) for i in range(len(self))],
                 }
@@ -563,21 +555,6 @@ def include_job(self, job, iteration_step=-1):
             forces = ff[iteration_step]
         else:
             forces = None
-
-        # Retrieve total charge.
-        tc = job.output.totalcharge
-        if tc is not None:
-            totalcharge = tc[iteration_step]
-        else:
-            totalcharge = None
-
-        # Retrieve atomic charges.
-        cc = job.output.charges
-        if cc is not None:
-            charges = cc[iteration_step]
-        else:
-            charges = None
-
         # HACK: VASP work-around, current contents of pressures are meaningless, correct values are in
         # output/generic/stresses
         pp = job["output/generic/stresses"]
@@ -590,14 +567,6 @@ def include_job(self, job, iteration_step=-1):
         if stress is not None:
             stress = np.asarray(stress)
             if stress.shape == (3, 3):
-                stress = np.array([stress[0, 0], stress[1 ,1], stress[2, 2],
-                                   stress[1, 2], stress[0, 2], stress[0, 1]])
-        self.include_structure(job.get_structure(iteration_step=iteration_step),
-                               energy=energy, totalcharge=totalcharge,
-                               forces=forces, charges=charges, stress=stress,
-                               name=job.name)
-
-    def include_structure(self, structure, energy, totalcharge=None, forces=None, charges=None, stress=None, name=None):
                 stress = np.array(
                     [
                         stress[0, 0],
@@ -617,7 +586,16 @@ def include_structure(self, structure, energy, totalcharge=None, forces=None, ch
         )
 
     @deprecate("Use add_structure instead")
-    def include_structure(self, structure, energy, forces=None, stress=None, name=None):
+    def include_structure(
+        self,
+        structure,
+        energy,
+        forces=None,
+        totalcharge=None,
+        charges=None,
+        stress=None,
+        name=None
+    ):
         """
         Add new structure to structure list and save energy and forces with it.
 
@@ -632,11 +610,25 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
             name (str, optional): name describing the structure
         """
         self.add_structure(
-            structure, energy, identifier=name, forces=forces, stress=stress
+            structure,
+            energy,
+            identifier=name,
+            totalcharge=totalcharge,
+            charges=charges,
+            forces=forces,
+            stress=stress
         )
 
     def add_structure(
-        self, structure, energy, identifier=None, forces=None, stress=None, **arrays
+        self,
+        structure,
+        energy,
+        identifier=None,
+        totalcharge=None,
+        charges=None,
+        forces=None,
+        stress=None,
+        **arrays
     ):
         data = {"energy": energy}
         if forces is not None:
@@ -647,15 +639,7 @@ def add_structure(
             data["totalcharge"] = totalcharge
         if charges is not None:
             data["charges"] = charges
-        self._container.add_structure(structure, name, **data)
-        if self._table_cache:
-            self._table = self._table.append(
-                    {"name": name, "atoms": structure, "energy": energy,
-                     "totalcharge": totalcharge,
-                     "forces": forces, "charges": charges,
-                     "stress": stress,
-                     "number_of_atoms": len(structure)},
-                    ignore_index=True)
+        super().add_structure(structure, identifier, **data)
 
     def include_dataset(self, dataset):
         """
@@ -665,7 +649,6 @@ def include_dataset(self, dataset):
             - name: human readable name of the structure
             - atoms(:class:`ase.Atoms`): the atomic structure
             - energy(float): energy of the whole structure
-            - totalcharge(float): charge of the whole structure
             - forces (Nx3 array of float): per atom forces, where N is the number of atoms in the structure
             - charges (Nx3 array of floats):
             - stress (6 array of float): per structure stress in voigt notation
@@ -680,6 +663,10 @@ def include_dataset(self, dataset):
                 kwargs["forces"] = row.forces
             if hasattr(row, "stress"):
                 kwargs["stress"] = row.stress
+            if hasattr(row, "totalcharge"):
+                kwargs["totalcharge"] = row.totalcharge
+            if hasattr(row, "charges"):
+                kwargs["charges"] = row.charges
             self.add_structure(row.atoms, energy=row.energy, identifier=row.name, **kwargs)
 
     def to_list(self, filter_function=None):
@@ -701,4 +688,5 @@ def to_list(self, filter_function=None):
         force_list = data_table.forces.to_list()
         charges_list = data_table.charges.to_list()
         num_atoms_list = data_table.number_of_atoms.to_list()
-        return structure_list, energy_list, force_list, num_atoms_list
+        return (structure_list, energy_list, force_list, totalcharge_list,
+                charges_list, num_atoms_list)

From 2318312f13ac227c7bc20d47185cc81621f950d9 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 9 May 2022 11:08:19 +0000
Subject: [PATCH 164/434] Bump matplotlib from 3.5.1 to 3.5.2

Bumps [matplotlib](https://github.com/matplotlib/matplotlib) from 3.5.1 to 3.5.2.
- [Release notes](https://github.com/matplotlib/matplotlib/releases)
- [Commits](https://github.com/matplotlib/matplotlib/compare/v3.5.1...v3.5.2)

---
updated-dependencies:
- dependency-name: matplotlib
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 895b7356c..5cb7c51b9 100644
--- a/setup.py
+++ b/setup.py
@@ -31,7 +31,7 @@
     keywords='pyiron',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
-        'matplotlib==3.5.1',
+        'matplotlib==3.5.2',
         'numpy==1.22.3',
         'pyiron_base==0.5.12',
         'scipy==1.8.0',

From b55154395005216d46dce9ea11eb9d4293cd5c99 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 9 May 2022 11:08:24 +0000
Subject: [PATCH 165/434] Bump boto3 from 1.22.4 to 1.22.9

Bumps [boto3](https://github.com/boto/boto3) from 1.22.4 to 1.22.9.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.22.4...1.22.9)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 895b7356c..45c46bb1b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.22.4', 
+            'boto3==1.22.9', 
             'moto==3.1.7'
         ],
     },

From 3d9720d071e69ca056c559def93a9c08b7706fb3 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 9 May 2022 11:08:37 +0000
Subject: [PATCH 166/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 2eb45d3c4..cbc2eac70 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -5,7 +5,7 @@ dependencies:
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib =3.5.1
+- matplotlib =3.5.2
 - numpy =1.22.3
 - pyiron_base =0.5.12
 - pyiron_atomistics =0.2.45

From 8698caec9c50ed5bdd93bed37122491b755d28a4 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 9 May 2022 11:10:01 +0000
Subject: [PATCH 167/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 2eb45d3c4..f23e3ee13 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.22.4
+- boto3 =1.22.9
 - moto =3.1.7

From 84e1d4338a065b8ce9c67d8b7aa0f9aae43e1703 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 9 May 2022 11:26:06 +0000
Subject: [PATCH 168/434] Bump moto from 3.1.7 to 3.1.8

Bumps [moto](https://github.com/spulec/moto) from 3.1.7 to 3.1.8.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.7...3.1.8)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 6278bcc36..a8a1f63d5 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.22.9', 
-            'moto==3.1.7'
+            'moto==3.1.8'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 657116c2e68dc42bbb21ac1cf9e1ddf28e7609c6 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 9 May 2022 11:26:21 +0000
Subject: [PATCH 169/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 6c4274fb4..4952e56ae 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.22.9
-- moto =3.1.7
+- moto =3.1.8

From 62f78f40151c77d070eab9fac16fbf169e47cdf6 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 11 May 2022 15:33:13 +0200
Subject: [PATCH 170/434] implementation

---
 .../atomistics/atomicrex/structure_list.py    | 88 ++++++++++++++++---
 1 file changed, 74 insertions(+), 14 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index 3b76d237a..5a0032a93 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -7,11 +7,15 @@
 
 import numpy as np
 from numpy import ndarray
-from pyiron_base import state, DataContainer
+from pyiron_base import state, DataContainer, FlattenedStorage
 from pyiron_atomistics import Atoms, ase_to_pyiron
 
 from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage
-from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingPlots
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import (
+    TrainingPlots,
+    TrainingContainer,
+    TrainingStorage,
+)
 from pyiron_contrib.atomistics.atomicrex.fit_properties import (
     ARFitPropertyList,
     ARFitProperty,
@@ -38,10 +42,10 @@ def __init__(self, num_atoms=1, num_structures=1):
             num_atoms=num_atoms, num_structures=num_structures
         )
         self._predefined_storage = DataContainer(table_name="predefined_structures")
-        self._structures.add_array("fit", dtype=bool, per="chunk")
-        self._structures.add_array("clamp", dtype=bool, per="chunk")
-        self._structures.add_array("predefined", dtype=bool, per="chunk")
-        self._structures.add_array("relative_weight", per="chunk")
+        self._structures.add_array("fit", dtype=bool, per="chunk", fill=True)
+        self._structures.add_array("clamp", dtype=bool, per="chunk", fill=True)
+        self._structures.add_array("predefined", dtype=bool, per="chunk", fill=False)
+        self._structures.add_array("relative_weight", per="chunk", fill=1.0)
         self.structure_file_path = None
         try:
             self._interactive_library = atomicrex.Job()
@@ -56,14 +60,6 @@ def __init__(self, num_atoms=1, num_structures=1):
             pass
         self._prepared_plotting = False
 
-    @property
-    def training_data(self):
-        pass
-
-    @property
-    def predicted_data(self):
-        pass
-
     def add_structure(
         self,
         structure,
@@ -525,6 +521,70 @@ def prepare_plotting(self, final_values=False):
             * self._structures.length
         )
 
+    #### PotentialFit methods
+    def add_training_data(self, container: TrainingContainer) -> None:
+        storage = container._container
+        identifier = storage.get_array("identifier")
+        energy = storage.get_array("energy")
+        forces = storage.get_array("forces")
+        length = storage.get_arry("length")
+        start_index = storage.get_array("start_index")
+        for idx in range(len(storage)):
+            self.add_structure(
+                identifier=identifier[idx],
+                structure=storage.get_structure(frame=idx),
+            )
+            self.add_scalar_fit_property(
+                prop="atomic-energy",
+                target_val=energy[idx]/length[idx],
+                tolerance=0.001,
+            )
+            self.add_vector_fit_property(
+                prop="atomic-forces",
+                target_val=forces[start_index[idx]:start_index[idx]+length[idx]],
+                tolerance=0.01,
+            )
+
+    def get_training_data(self) -> TrainingStorage:
+        storage = TrainingStorage()
+        forces = self.fit_properties["atomic-forces"].target_val
+        atomic_energy = self.fit_properties["atomic-energy"].target_val
+        identifier = self._structures.get_array("identifier")
+        length = self._structures.get_arry("length")
+        start_index = storage.get_array("start_index")
+        for idx in len(self._structures):
+            storage.add_structure(
+                structure = self._structures.get_structure(frame=idx),
+                energy = atomic_energy[idx]*length[idx],
+                forces = forces[start_index[idx]:start_index[idx]+length[idx]],
+                identifier=identifier[idx],
+            )
+        return storage
+
+    def get_predicted_data(self) -> FlattenedStorage:
+        storage = TrainingStorage()
+        forces = self.fit_properties["atomic-forces"].final_val
+        atomic_energy = self.fit_properties["atomic-energy"].final_val
+        identifier = self._structures.get_array("identifier")
+        length = self._structures.get_arry("length")
+        start_index = storage.get_array("start_index")
+        for idx in len(self._structures):
+            storage.add_structure(
+                structure = self._structures.get_structure(frame=idx),
+                energy = atomic_energy[idx]*length[idx],
+                forces = forces[start_index[idx]:start_index[idx]+length[idx]],
+                identifier=identifier[idx],
+            )
+        return storage
+
+    @property
+    def training_data(self):
+        return self.get_training_data()
+
+    @property
+    def predicted_data(self):
+        return self.get_predicted_data()
+
 
 ### This is probably useless like this in most cases because forces can't be passed.
 def user_structure_to_xml_element(structure):

From 3d5d9c9d5e14d918a451612f583051a2db26c4ef Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Wed, 11 May 2022 15:45:40 +0200
Subject: [PATCH 171/434] New version of the Runnerjob type.

---
 pyiron_contrib/__init__.py                    |   2 +-
 .../atomistics/atomistics/job/__init__.py     |   1 +
 .../atomistics/job/trainingcontainer.py       | 121 +++----
 pyiron_contrib/atomistics/ml/potentialfit.py  |   6 +-
 pyiron_contrib/atomistics/runner/job.py       | 303 +++++++++++-------
 .../atomistics/runner/storageclasses.py       |  37 +--
 pyiron_contrib/atomistics/runner/utils.py     |  34 +-
 7 files changed, 274 insertions(+), 230 deletions(-)

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index 11cb57a31..1452595e4 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -36,7 +36,7 @@
 JOB_CLASS_DICT['TrainingContainer'] = 'pyiron_contrib.atomistics.atomistics.job.trainingcontainer'
 JOB_CLASS_DICT['RandomDisMaster'] = 'pyiron_contrib.atomistics.mlip.masters'
 JOB_CLASS_DICT['RandomMDMaster'] = 'pyiron_contrib.atomistics.mlip.masters'
-JOB_CLASS_DICT['RunnerFit'] = 'pyiron_contrib.atomistics.runner.job'
+JOB_CLASS_DICT['RunnerJob'] = 'pyiron_contrib.atomistics.runner.job'
 JOB_CLASS_DICT['MlipSelect'] = 'pyiron_contrib.atomistics.mlip.mlipselect'
 JOB_CLASS_DICT['Mlip'] = 'pyiron_contrib.atomistics.mlip.mlip'
 JOB_CLASS_DICT['LammpsMlip'] = 'pyiron_contrib.atomistics.mlip.lammps'
diff --git a/pyiron_contrib/atomistics/atomistics/job/__init__.py b/pyiron_contrib/atomistics/atomistics/job/__init__.py
index e69de29bb..84fcdbee3 100644
--- a/pyiron_contrib/atomistics/atomistics/job/__init__.py
+++ b/pyiron_contrib/atomistics/atomistics/job/__init__.py
@@ -0,0 +1 @@
+from .trainingcontainer import TrainingContainer, TrainingStorage
\ No newline at end of file
diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index cc823c55b..cac57bbff 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -28,13 +28,16 @@
 Fe_bcc  ...
 """
 
-from typing import Callable
+from typing import Callable, Optional, Union
 from warnings import catch_warnings
 
 import numpy as np
 import pandas as pd
 import seaborn as sns
 import matplotlib.pyplot as plt
+
+from ase.atoms import Atoms as ASEAtoms
+
 from pyiron_contrib.atomistics.atomistics.job.structurestorage import StructureStorage
 from pyiron_atomistics.atomistics.structure.atoms import Atoms
 from pyiron_atomistics.atomistics.structure.has_structure import HasStructure
@@ -54,7 +57,8 @@ def __init__(self, project, job_name):
         self._container = TrainingStorage()
 
         self.input = DataContainer(
-            {"save_neighbors": True, "num_neighbors": 12}, table_name="parameters"
+            {"save_neighbors": True, "num_neighbors": 12},
+            table_name="parameters"
         )
 
     def include_job(self, job, iteration_step=-1):
@@ -63,7 +67,8 @@ def include_job(self, job, iteration_step=-1):
 
         Args:
             job (:class:`.AtomisticGenericJob`): job to take structure from
-            iteration_step (int, optional): if job has multiple steps, this selects which to add
+            iteration_step (int, optional): if job has multiple steps, this
+            selects which to add
         """
         self._container.include_job(job, iteration_step)
 
@@ -71,32 +76,24 @@ def include_job(self, job, iteration_step=-1):
     def include_structure(
         self,
         structure,
-        energy,
-        forces=None,
-        totalcharge=None,
-        charges=None,
-        stress=None,
-        name=None
+        **properties
     ):
         """
         Add new structure to structure list and save energy and forces with it.
 
-        For consistency with the rest of pyiron, energy should be in units of eV and forces in eV/A, but no conversion
-        is performed.
+        For consistency with the rest of pyiron, energy should be in units of eV
+        and forces in eV/A, but no conversion is performed.
 
         Args:
             structure_or_job (:class:`~.Atoms`): structure to add
             energy (float): energy of the whole structure
-            forces (Nx3 array of float, optional): per atom forces, where N is the number of atoms in the structure
-            stress (6 array of float, optional): per structure stresses in voigt notation
+            forces (Nx3 array of float, optional): per atom forces, where N is
+                the number of atoms in the structure
+            stress (6 array of float, optional): per structure stresses in voigt
+                notation
             name (str, optional): name describing the structure
         """
-        self._container.include_structure(structure, energy,
-                                          forces=forces,
-                                          totalcharge=totalcharge,
-                                          charges=charges,
-                                          stress=stress,
-                                          name=name)
+        self._container.include_structure(structure, **properties)
 
     def include_dataset(self, dataset):
         """
@@ -178,6 +175,9 @@ def to_list(self, filter_function=None):
         """
         return self._container.to_list(filter_function)
 
+    def to_dict(self):
+        return self._container.to_dict()
+
     def write_input(self):
         pass
 
@@ -496,16 +496,12 @@ def shell_distances(self, num_shells=4):
 class TrainingStorage(StructureStorage):
     def __init__(self):
         super().__init__()
-        self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
-        self.add_array(
-            "forces", shape=(3,), dtype=np.float64, per="element", fill=np.nan
-        )
-        # Store total (per-structure) and atomic charge information.
-        self.add_array('totalcharge', dtype=np.float64, per='chunk',
-                       fill=np.nan)
-        self.add_array("charges", dtype=np.float64, per="element", fill=np.nan)
-        # save stress in voigt notation
-        self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
+        # self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
+        # self.add_array(
+        #     "forces", shape=(3,), dtype=np.float64, per="element", fill=np.nan
+        # )
+        # # save stress in voigt notation
+        # self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
         self._table_cache = None
         self.to_pandas()
 
@@ -530,8 +526,6 @@ def to_pandas(self):
                     "name": [self.get_array("identifier", i) for i in range(len(self))],
                     "atoms": [self.get_structure(i) for i in range(len(self))],
                     "energy": [self.get_array("energy", i) for i in range(len(self))],
-                    "totalcharge": [self.get_array("totalcharge", i) for i in range(len(self))],
-                    "charges": [self.get_array("charges", i) for i in range(len(self))],
                     "forces": [self.get_array("forces", i) for i in range(len(self))],
                     "stress": [self.get_array("stress", i) for i in range(len(self))],
                 }
@@ -589,12 +583,7 @@ def include_job(self, job, iteration_step=-1):
     def include_structure(
         self,
         structure,
-        energy,
-        forces=None,
-        totalcharge=None,
-        charges=None,
-        stress=None,
-        name=None
+        **properties
     ):
         """
         Add new structure to structure list and save energy and forces with it.
@@ -609,37 +598,16 @@ def include_structure(
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        self.add_structure(
-            structure,
-            energy,
-            identifier=name,
-            totalcharge=totalcharge,
-            charges=charges,
-            forces=forces,
-            stress=stress
-        )
+        name = properties.pop('name', None)
+        self.add_structure(structure, identifier=name, **properties)
 
     def add_structure(
         self,
-        structure,
-        energy,
+        structure: Atoms,
         identifier=None,
-        totalcharge=None,
-        charges=None,
-        forces=None,
-        stress=None,
         **arrays
-    ):
-        data = {"energy": energy}
-        if forces is not None:
-            data["forces"] = forces
-        if stress is not None:
-            data["stress"] = stress
-        if totalcharge is not None:
-            data["totalcharge"] = totalcharge
-        if charges is not None:
-            data["charges"] = charges
-        super().add_structure(structure, identifier, **data)
+    ) -> None:
+        super().add_structure(structure, identifier, **arrays)
 
     def include_dataset(self, dataset):
         """
@@ -663,10 +631,6 @@ def include_dataset(self, dataset):
                 kwargs["forces"] = row.forces
             if hasattr(row, "stress"):
                 kwargs["stress"] = row.stress
-            if hasattr(row, "totalcharge"):
-                kwargs["totalcharge"] = row.totalcharge
-            if hasattr(row, "charges"):
-                kwargs["charges"] = row.charges
             self.add_structure(row.atoms, energy=row.energy, identifier=row.name, **kwargs)
 
     def to_list(self, filter_function=None):
@@ -684,9 +648,24 @@ def to_list(self, filter_function=None):
             data_table = filter_function(data_table)
         structure_list = data_table.atoms.to_list()
         energy_list = data_table.energy.to_list()
-        totalcharge_list = data_table.totalcharge.to_list()
         force_list = data_table.forces.to_list()
-        charges_list = data_table.charges.to_list()
         num_atoms_list = data_table.number_of_atoms.to_list()
-        return (structure_list, energy_list, force_list, totalcharge_list,
-                charges_list, num_atoms_list)
+        return (structure_list, energy_list, force_list, num_atoms_list)
+
+    def to_dict(self):
+        dict = {}
+
+        # Get structure information.
+        dict['structure'] = list(self.iter_structures())
+
+        # Some arrays are only for internal usage or structure information that
+        # was already saved in dict['structure'].
+        internal_arrays = ['start_index', 'length', 'cell', 'pbc', 'positions',
+                           'symbols']
+        for array in self.list_arrays():
+            # Skip internal arrays.
+            if array in internal_arrays:
+                continue
+
+            dict[array] = [self.get_array(array, i) for i in range(len(self))]
+        return dict
\ No newline at end of file
diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index e15ea13b3..ddefb0f8e 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -88,12 +88,12 @@ def plot(self):
 
         plt.subplot(1, 2, 1)
         plt.scatter(energy_train, energy_pred)
-        plt.xlabel("True Energy Per Atom [eV]")
-        plt.ylabel("Predicted Energy Per Atom [eV]")
+        plt.xlabel("True Energy Per Atom [eV / atom]")
+        plt.ylabel("Predicted Energy Per Atom [eV / atom]")
 
         plt.subplot(1, 2, 2)
         plt.hist(energy_train - energy_pred)
-        plt.xlabel("Training Error [eV]")
+        plt.xlabel("Training Error [eV / atom]")
 
     @abc.abstractmethod
     def get_lammps_potential(self) -> pd.DataFrame:
diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index caf286170..a6dc7d594 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -16,41 +16,37 @@
 Reference
 ---------
     [RuNNer online documentation](https://theochem.gitlab.io/runner)
-    
+
 FIXME
 -----
-Group name wieder rausschmeißen
-SymmetryFunctionValues no Class, instead make it a function each.
-np.nan init ist nicht noetig, 0.0 geht auch.
-theoretisch wäre das besser das nicht direkt zu machen.
-ersetze trainingcontainer durch trainingstorage
 Paket bitte auch via Conda Forge anbieten
-Try inhereting from PotentialFit class
-
-use one trainingstorage, one for runner input structures and one for runner
-output structures.
 """
 
-from typing import Optional, List, Union
+from typing import Optional
 
 import numpy as np
+import pandas as pd
 
-from ase.atoms import Atoms as ASEAtoms
+from ase.data import atomic_numbers
+# from ase.atoms import Atoms as ASEAtoms
 
 from runnerase.io.ase import (read_results_mode1, read_results_mode2,
                               read_results_mode3)
 from runnerase import Runner
 from runnerase.defaultoptions import DEFAULT_PARAMETERS
-from runnerase.singlepoint import RunnerSinglePointCalculator
+# from runnerase.singlepoint import RunnerSinglePointCalculator
 
 from pyiron import Project
-from pyiron_base import ProjectHDFio
+from pyiron_base import ProjectHDFio, FlattenedStorage
 from pyiron_base import state, Executable, GenericJob, DataContainer
 from pyiron_base.generic.object import HasStorage
 
-from pyiron_atomistics.atomistics.structure.atoms import Atoms
+# from pyiron_atomistics.atomistics.structure.atoms import Atoms
+
+from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
+from pyiron_contrib.atomistics.atomistics.job import (TrainingContainer,
+                                                      TrainingStorage)
 
-from ..atomistics.job.trainingcontainer import TrainingContainer
 from .utils import container_to_ase
 from .storageclasses import (HDFSymmetryFunctionSet, HDFSymmetryFunctionValues,
                              HDFSplitTrainTest, HDFFitResults, HDFWeights,
@@ -63,10 +59,10 @@
                 'Group'
 __version__ = '0.1.0'
 __status__ = 'development'
-__date__ = 'May 02, 2022'
+__date__ = 'May 11, 2022'
 
 
-class RunnerJob(GenericJob, HasStorage):
+class RunnerJob(GenericJob, HasStorage, PotentialFit):
     """Generate a potential energy surface using RuNNer.
 
     The RuNNer Neural Network Energy Representation (RuNNer) is a Fortran code
@@ -112,13 +108,16 @@ class RunnerJob(GenericJob, HasStorage):
     pr = Project(path='example')
     job = pr.create_job(RunnerJob, 'mode1')
 
-    # Import training dataset and RuNNer settings from RuNNer input.data
-    # and input.nn files using ASE's I/O routines.
-    structures, options = read_runnerase('./')
+    # Import RuNNer settings from RuNNer input.nn file using ASE's I/O routines.
+    options = read_runnerconfig('./')
+
+    # Read input structures from a TrainingContainer that was saved before.
+    container = pr['H2O_MD']
 
     # Attach the information to the job.
-    job.structures = structures
-    job.input.update(options)
+
+    job.add_training_data = container
+    job.parameters.update(options)
 
     # Set the RuNNer Mode to 1.
     job.input.runner_mode = 1
@@ -130,7 +129,7 @@ class RunnerJob(GenericJob, HasStorage):
 
     ```python
     job = Project('example')['mode1'].restart('mode2')
-    job.input.runner_mode = 2
+    job.parameters.runner_mode = 2
     job.run()
     ```
 
@@ -138,7 +137,7 @@ class RunnerJob(GenericJob, HasStorage):
 
     ```python
     job = Project('runnertest')['mode2'].restart('mode3')
-    job.input.runner_mode = 3
+    job.parameters.runner_mode = 3
     job.run()
     ```
     """
@@ -149,6 +148,13 @@ class RunnerJob(GenericJob, HasStorage):
     # chosen RuNNer mode).
     _input_properties = ['scaling', 'weights', 'sfvalues', 'splittraintest']
 
+    # Define a default executable.
+    _executable = Executable(
+        codename='runner',
+        module='runner',
+        path_binary_codes=state.settings.resource_paths
+    )
+
     def __init__(self, project: Project, job_name: str) -> None:
         """Initialize the class.
 
@@ -166,17 +172,13 @@ def __init__(self, project: Project, job_name: str) -> None:
         # Create groups for storing calculation inputs and outputs.
         self.storage.create_group('input')
         self.storage.create_group('output')
-        # FIXME: use TrainingStorage instead.
-        self.storage.structures = TrainingContainer(project, job_name)
 
-        # Initialize optional RuNNer input data as class properties.
-        self.storage.sfvalues = HDFSymmetryFunctionValues()
-        self.storage.splittraintest = HDFSplitTrainTest()
-        self.storage.scaling = HDFScaling()
-        self.storage.weights = HDFWeights()
+        # Create a group for storing the RuNNer configuration parameters.
+        self.storage.input.create_group('parameters')
+        self.storage.input.parameters.update(DEFAULT_PARAMETERS)
 
-        # Set default parameters.
-        self.storage.input.update(DEFAULT_PARAMETERS)
+        # Store training data (structures, energies, ...) in a separate node.
+        self.storage.input.training_data = TrainingStorage()
 
         state.publications.add(self.publication)
 
@@ -227,7 +229,7 @@ def publication(self):
 
     @property
     def input(self) -> DataContainer:
-        """Show input options in storage."""
+        """Show all input properties in storage."""
         return self.storage.input
 
     @property
@@ -236,57 +238,148 @@ def output(self):
         return self.storage.output
 
     @property
-    def scaling(self):
+    def parameters(self):
+        """Show the input parameters/settings in storage."""
+        return self.storage.input.parameters
+
+    @property
+    def scaling(self) -> Optional[HDFScaling]:
         """Show the symmetry function scaling data in storage."""
-        return self.storage.scaling
+        if 'scaling' in self.output:
+            return self.output.scaling
+
+        return None
+
+    @scaling.setter
+    def scaling(self, scaling: HDFScaling) -> None:
+        """Set the symmetry function scaling data in storage."""
+        self.output.scaling = scaling
 
     @property
-    def weights(self):
+    def weights(self) -> Optional[HDFWeights]:
         """Show the atomic neural network weights data in storage."""
-        return self.storage.weights
+        if 'weights' in self.output:
+            return self.output.weights
+
+        return None
 
     @weights.setter
-    def weights(self, weights: HDFWeights):
+    def weights(self, weights: HDFWeights) -> None:
         """Set the weights of the atomic neural networks in storage."""
-        self.storage.weights = weights
+        self.output.weights = weights
 
     @property
-    def sfvalues(self):
+    def sfvalues(self) -> Optional[HDFSymmetryFunctionValues]:
         """Show the symmetry function value data in storage."""
-        return self.storage.sfvalues
+        if 'sfvalues' in self.output:
+            return self.output.sfvalues
+
+        return None
+
+    @sfvalues.setter
+    def sfvalues(self, sfvalues: HDFSymmetryFunctionValues) -> None:
+        """Set the symmetry function value data in storage."""
+        self.output.sfvalues = sfvalues
 
     @property
     def splittraintest(self):
         """Show the split between training and testing data in storage."""
-        return self.storage.splittraintest
-
-    @property
-    def structures(self) -> TrainingContainer:
-        """Store a dataset consisting of many chemical structures."""
-        return self.storage.structures
-
-    @structures.setter
-    def structures(self, container: TrainingContainer) -> None:
-        """Append structures to storage.
-
-        Add a list of structures to storage.
-
-        Parameters
-        ----------
-            structures : List[Atoms]
-                A list of ASE Atoms objects or Pyiron Atoms objects which are
-                to be stored.
-
-        Examples
-        --------
-        ```python
-        >>> job.structures = [structure1, structure2]
-        >>> job.structures = [structure3, structure4]
-        >>> print(job.structures)
-        [structure1, structure2, structure3, structure4]
-        ```
-        """
-        self.storage.structures = container
+        if 'splittraintest' in self.output:
+            return self.output.splittraintest
+
+        return None
+
+    @splittraintest.setter
+    def splittraintest(self, splittraintest: HDFSplitTrainTest) -> None:
+        """Set the split between training and testing data in storage."""
+        self.output.splittraintest = splittraintest
+
+    def _add_training_data(self, container: TrainingContainer) -> None:
+        """Add a set of training data to storage."""
+        # Get a dictionary of all property arrays saved in this container.
+        arrays = container.to_dict()
+        arraynames = arrays.keys()
+
+        # Iterate over the structures by zipping the dictionary values together.
+        for properties in zip(*arrays.values()):
+            zipped = dict(zip(arraynames, properties))
+            self.storage.input.training_data.add_structure(**zipped)
+
+    def _get_training_data(self) -> TrainingStorage:
+        """Show the stored training data."""
+        return self.storage.input.training_data
+
+    def _get_predicted_data(self) -> FlattenedStorage:
+        """Show the predicted data after a successful fit."""
+        # Energies and forces will only be available after RuNNer Mode 3.
+        if 'energy' not in self.output:
+            raise RuntimeError('You have to run RuNNer prediction mode '
+                               + '(Mode 3) before you can access predictions.')
+
+        pred_properties = {'energy': None, 'forces': None}
+
+        # Get a list of structures and energies.
+        structures = list(self.training_data.iter_structures())
+
+        # Get the values of all properties RuNNer can predict for a structure.
+        for prop in pred_properties:
+            if prop in self.output:
+                pred_properties[prop] = self.output[prop]
+
+        predicted_data = FlattenedStorage()
+
+        for structure, energy, force in zip(structures,
+                                            pred_properties['energy'],
+                                            pred_properties['forces']):
+            predicted_data.add_chunk(len(structure), energy=energy,
+                                     forces=force)
+
+        return predicted_data
+
+    def get_lammps_potential(self) -> pd.DataFrame:
+        """Return a pandas dataframe with information for setting up LAMMPS."""
+        if not self.status.finished:
+            raise RuntimeError('LAMMPS potential can only be generated after a '
+                               + 'successful fit.')
+
+        if 'weights' not in self.output or 'scaling' not in self.output:
+            raise RuntimeError('This potential has not been trained yet.')
+
+        # Get all elements in the training dataset.
+        elements = self.training_data.get_elements()
+
+        # Create a list of all files needed by the potential.
+        files = [f'{self.working_directory}/input.nn',
+                 f'{self.working_directory}/scaling.data']
+
+        # Add the weight files.
+        for elem in elements:
+            atomic_number = atomic_numbers[elem]
+            filename = f'weights.{atomic_number:03}.data'
+            files.append(f'{self.working_directory}/{filename}')
+
+        # Save the mapping of elements between LAMMPS and n2p2.
+        emap = ','.join([f'{i}:{el}' for i, el in enumerate(elements)])
+
+        # Get the cutoff radius of the symmetry functions.
+        cutoffs = self.parameters.symfunction_short.cutoffs
+        cutoff = cutoffs[0]
+
+        if len(cutoffs) > 1:
+            raise RuntimeError('LAMMPS potential can only be generated for a '
+                               + 'a uniform cutoff radius.')
+
+        return pd.DataFrame({
+            'Name': [f"RuNNer-{''.join(elements)}"],
+            'Filename': [files],
+            'Model': ['RuNNer'],
+            'Species': [elements],
+            'Config': [['pair_style nnp dir "./" '
+                        + 'showew no showewsum 0 resetew no maxew 100 '
+                        + 'cflength 1.8897261328 cfenergy 0.0367493254 '
+                        + f'emap "{emap}"\n',
+                        f'pair_coeff * * {cutoff}\n']]
+        })
 
     def write_input(self) -> None:
         """Write the relevant job input files.
@@ -294,16 +387,23 @@ def write_input(self) -> None:
         This routine writes the input files for the job using the ASE Runner
         calculator.
         """
+        input_properties = {'sfvalues': None, 'splittraintest': None,
+                            'weights': None, 'scaling': None}
+
+        for prop in input_properties:
+            if prop in self.output and self.output[prop] is not None:
+                input_properties[prop] = self.output[prop].to_runnerase()
+
         # Create an ASE Runner calculator object.
         # Pay attention to the different name: `structures` --> `dataset`.
         calc = Runner(
             label='pyiron',
-            dataset=container_to_ase(self.structures),
-            scaling=self.storage.scaling.to_runnerase(),
-            weights=self.storage.weights.to_runnerase(),
-            sfvalues=self.storage.sfvalues.to_runnerase(),
-            splittraintest=self.storage.splittraintest.to_runnerase(),
-            **self.input.to_builtin()
+            dataset=container_to_ase(self.training_data),
+            scaling=input_properties['scaling'],
+            weights=input_properties['weights'],
+            sfvalues=input_properties['sfvalues'],
+            splittraintest=input_properties['splittraintest'],
+            **self.parameters.to_builtin()
         )
 
         # Set the correct elements of the system.
@@ -319,7 +419,7 @@ def write_input(self) -> None:
 
         # Set the correct calculation directory and file prefix.
         calc.directory = self.working_directory
-        calc.prefix = f'mode{self.input.runner_mode}'
+        calc.prefix = f'mode{self.parameters.runner_mode}'
 
         # Set the 'flags' which ASE uses to see which input files need to
         # be written.
@@ -327,7 +427,7 @@ def write_input(self) -> None:
 
         calc.write_input(
             atoms,
-            targets[self.input.runner_mode],
+            targets[self.parameters.runner_mode],
             system_changes=None
         )
 
@@ -343,13 +443,13 @@ def _executable_activate(self, enforce: bool = False) -> None:
     def collect_output(self) -> None:
         """Read and store the job results."""
         # Compose job label (needed by the ASE I/O routines) and store dir.
-        label = f'{self.working_directory}/mode{self.input.runner_mode}'
+        label = f'{self.working_directory}/mode{self.parameters.runner_mode}'
         directory = self.working_directory
 
         # If successful, RuNNer Mode 1 returns symmetry function values for
         # each structure and the information, which structure belongs to the
         # training and which to the testing set.
-        if self.input.runner_mode == 1:
+        if self.parameters.runner_mode == 1:
             results = read_results_mode1(label, directory)
 
             # Transform sfvalues into the pyiron class for HDF5 storage and
@@ -368,7 +468,7 @@ def collect_output(self) -> None:
         # If successful, RuNNer Mode 2 returns the weights of the atomic neural
         # networks, the symmetry function scaling data, and the results of the
         # fitting process.
-        elif self.input.runner_mode == 2:
+        elif self.parameters.runner_mode == 2:
             results = read_results_mode2(label, directory)
 
             fitresults = HDFFitResults()
@@ -385,7 +485,7 @@ def collect_output(self) -> None:
 
         # If successful, RuNNer Mode 3 returns the energy and forces of the
         # structure for which it was executed.
-        elif self.input.runner_mode == 3:
+        elif self.parameters.runner_mode == 3:
             results = read_results_mode3(directory)
             self.output.energy = results['energy']
             self.output.forces = results['forces']
@@ -410,10 +510,10 @@ def to_hdf(
         # Replace the runnerase class `SymmetryFunctionSet` by the extended
         # class from the `storageclasses` module which knows how to write itself
         # to hdf.
-        sfset = self.storage.input.pop('symfunction_short')
+        sfset = self.parameters.pop('symfunction_short')
         new_sfset = HDFSymmetryFunctionSet()
         new_sfset.from_runnerase(sfset)
-        self.input.symfunction_short = new_sfset
+        self.parameters.symfunction_short = new_sfset
 
         GenericJob.to_hdf(self, hdf=hdf, group_name=group_name)
         HasStorage.to_hdf(self, hdf=self.project_hdf5, group_name='')
@@ -434,34 +534,3 @@ def from_hdf(
         """
         GenericJob.from_hdf(self, hdf=hdf, group_name=group_name)
         HasStorage.from_hdf(self, hdf=self.project_hdf5, group_name='')
-
-    def restart(
-        self,
-        job_name: Optional[str] = None,
-        job_type: Optional[str] = None
-    ) -> 'RunnerJob':
-        """Reload all calculation details.
-
-        This procedure extends the base class `restart()` by setting results
-        from previous calculations as input parameters to the new calculation.
-        The recognized properties depend on the class variable
-        self._input_properties (see class docstring for further details).
-
-        Returns
-        -------
-            new_ham : RunnerJob
-                the newly created RunnerJob object.
-        """
-        # Call the base class routine to generate the new Hamiltonian, which is
-        # a RunnerJob class instance.
-        # At this point, the Hamiltonian holds the input parameters,
-        # structures, and outputs of the previous calculation. However, it
-        # cannot access the relevant properties as input values which is
-        # necessary for starting a new calculation.
-        new_ham = super().restart(job_name, job_type)
-
-        for prop in self._input_properties:
-            if prop in self.output.keys():
-                new_ham.storage[prop] = self.output[prop]
-
-        return new_ham
diff --git a/pyiron_contrib/atomistics/runner/storageclasses.py b/pyiron_contrib/atomistics/runner/storageclasses.py
index e850e1ce0..9f593908f 100644
--- a/pyiron_contrib/atomistics/runner/storageclasses.py
+++ b/pyiron_contrib/atomistics/runner/storageclasses.py
@@ -24,7 +24,6 @@
 from typing import Optional
 from abc import abstractmethod
 
-
 import numpy as np
 
 from runnerase.symmetryfunctions import SymmetryFunctionSet
@@ -187,36 +186,20 @@ def to_runnerase(self) -> RunnerSplitTrainTest:
 
         return runnerase_class
 
-    def _to_hdf(
-        self,
-        hdf: ProjectHDFio,
-        group_name: Optional[str] = None
-    ) -> None:
+    def _to_hdf(self, hdf: ProjectHDFio) -> None:
         """Write `self` to HDF5 storage.
 
         Parameters
         ----------
         hdf : ProjectHDFio
             The HDF file where `self` will be stored.
-        group_name : str
-            The name of the subgroup.
         """
-        if group_name is None:
-            group_name = self._get_hdf_group_name()
-
-        # Store HDF node metadata.
-        with hdf.open(group_name) as hdf_group:
-            hdf_group['NAME'] = self.__class__.__name__
-            hdf_group['TYPE'] = str(type(self))
-            hdf_group['HDF_VERSION'] = self.__hdf_version__
-
-            for idx, prop in enumerate(self.runnerase_properties):
-                hdf_group[f'{prop}__index_{idx}'] = self.__dict__[prop]
+        for idx, prop in enumerate(self.runnerase_properties):
+            hdf[f'{prop}__index_{idx}'] = self.__dict__[prop]
 
     def _from_hdf(
         self,
         hdf: ProjectHDFio,
-        group_name: Optional[str] = None,
         version: Optional[str] = None
     ) -> 'HDFSplitTrainTest':
         """Read `self` from HDF5 storage.
@@ -225,22 +208,16 @@ def _from_hdf(
         ----------
         hdf : ProjectHDFio
             The HDF file where `self` will be stored.
-        group_name : str
-            The name of the subgroup.
         """
         if version != self.__hdf_version__:
             raise RuntimeError('Invalid HDF5 version found while reading '
                                + self.__class__.__name__)
 
-        if group_name is None:
-            group_name = self._get_hdf_group_name()
-
         # Open HDF file at the right group with a context manager.
-        with hdf.open(group_name) as hdf_group:
-            for node in hdf_group.list_nodes():
-                for prop in self.runnerase_properties:
-                    if prop in node:
-                        self.__dict__[prop] = hdf_group[node]
+        for node in hdf.list_nodes():
+            for prop in self.runnerase_properties:
+                if prop in node:
+                    self.__dict__[prop] = hdf[node]
 
         return self
 
diff --git a/pyiron_contrib/atomistics/runner/utils.py b/pyiron_contrib/atomistics/runner/utils.py
index 9ec14d6b5..fef1ac182 100644
--- a/pyiron_contrib/atomistics/runner/utils.py
+++ b/pyiron_contrib/atomistics/runner/utils.py
@@ -14,7 +14,7 @@
     [RuNNer online documentation](https://theochem.gitlab.io/runner)
 """
 
-from typing import List, Optional
+from typing import List
 
 import numpy as np
 
@@ -31,16 +31,35 @@ def container_to_ase(container: TrainingContainer) -> List[Atoms]:
     """Convert a `TrainingContainer` into a list of ASE Atoms objects."""
     structure_lst = []
 
-    for row in list(zip(*container.to_list())):
+    arrays = container.to_dict()
+    arraynames = arrays.keys()
 
-        # Retrieve all properties, i.e. energy, forces, etc.
-        structure, energy, forces, totalcharge, charges, _ = row
+    # Iterate over the structures by zipping the dictionary values.
+    for properties in zip(*arrays.values()):
+        zipped = dict(zip(arraynames, properties))
 
         # Retrieve atomic positions, cell vectors, etc.
-        atoms = pyiron_to_ase(structure)
+        atoms = pyiron_to_ase(zipped['structure'])
 
         # Attach properties to the Atoms object.
-        atoms.set_initial_charges(charges)
+        if 'charges' in zipped:
+            atoms.set_initial_charges(zipped['charges'])
+
+        if 'energy' in zipped:
+            energy = zipped['energy']
+        else:
+            energy = None
+
+        if 'forces' in zipped:
+            forces = zipped['forces']
+        else:
+            forces = None
+
+        if 'totalcharge' in zipped:
+            totalcharge = zipped['totalcharge']
+        else:
+            totalcharge = None
+
         atoms.calc = RunnerSinglePointCalculator(
             atoms=atoms,
             energy=energy,
@@ -54,7 +73,7 @@ def container_to_ase(container: TrainingContainer) -> List[Atoms]:
 
 def ase_to_container(
     structures: List[Atoms],
-    container: Optional[TrainingContainer]
+    container: TrainingContainer
 ) -> None:
     """Add `structures` to `TrainingContainer`."""
     for structure in structures:
@@ -83,7 +102,6 @@ def ase_to_container(
         container.include_structure(structure, **properties)
 
 
-
 def pad(array: np.ndarray, desired_length: int) -> np.ndarray:
     """Pad `sfvalues` with `np.NaN` rows up to `num_atoms`."""
     # Create a sequence of missing indices.

From 8874e9246e6352b2cbde83de54efb9e848f74985 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Thu, 12 May 2022 13:32:28 +0200
Subject: [PATCH 172/434] Vector operations instead of iter

---
 .../atomistics/atomicrex/structure_list.py    | 96 ++++++++++---------
 1 file changed, 51 insertions(+), 45 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index 5a0032a93..823a4a0ee 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -303,6 +303,11 @@ def get_vector_property(self, prop, identifier, final=True):
         else:
             return self.fit_properties[prop]._per_element_arrays["target_val"][slc]
 
+    def _sync(self):
+        for flat in self.fit_properties.values():
+            flat.num_elements = self._structures.num_elements
+            flat.num_chunks = self._structures.num_chunks
+
     def _shrink(self):
         self._resize_all(
             num_chunks=self._structures.num_chunks,
@@ -524,58 +529,59 @@ def prepare_plotting(self, final_values=False):
     #### PotentialFit methods
     def add_training_data(self, container: TrainingContainer) -> None:
         storage = container._container
-        identifier = storage.get_array("identifier")
-        energy = storage.get_array("energy")
-        forces = storage.get_array("forces")
-        length = storage.get_arry("length")
-        start_index = storage.get_array("start_index")
-        for idx in range(len(storage)):
-            self.add_structure(
-                identifier=identifier[idx],
-                structure=storage.get_structure(frame=idx),
-            )
-            self.add_scalar_fit_property(
-                prop="atomic-energy",
-                target_val=energy[idx]/length[idx],
-                tolerance=0.001,
+        atomic_energy_storage = FlattenedARScalarProperty(num_chunks=storage.num_chunks)
+        atomic_energy_storage._per_chunk_arrays["target_val"] = (
+            storage._per_chunk_arrays.pop("energy")
+            / storage._per_chunk_arrays["length"]
+        )
+        atomic_forces_storage = FlattenedARVectorProperty(
+            num_chunks=storage.num_chunks, num_elements=storage.num_elements
+        )
+        atomic_forces_storage._per_element_arrays[
+            "target_val"
+        ] = storage._per_element_arrays.pop("forces")
+        if "atomic-energy" in self.fit_properties:
+            self._sync()
+        else:
+            self.fit_properties["atomic-energy"] = FlattenedARScalarProperty(
+                num_chunks=self._structures.num_chunks,
+                num_elements=self._structures.num_elements,
             )
-            self.add_vector_fit_property(
-                prop="atomic-forces",
-                target_val=forces[start_index[idx]:start_index[idx]+length[idx]],
-                tolerance=0.01,
+        if "atomic-forces" in self.fit_properties:
+            self._sync()
+        else:
+            self.fit_properties["atomic-energy"] = FlattenedARVectorProperty(
+                num_chunks=self._structures.num_chunks,
+                num_elements=self._structures.num_elements,
             )
 
-    def get_training_data(self) -> TrainingStorage:
+        self._structures.extend(storage)
+        self.fit_properties["atomic-energy"].extend(atomic_energy_storage)
+        self.fit_properties["atomic-forces"].extend(atomic_forces_storage)
+        
+
+    def _to_TrainingStorage(self, final: bool = False) -> TrainingStorage:
+        self._shrink()
         storage = TrainingStorage()
-        forces = self.fit_properties["atomic-forces"].target_val
-        atomic_energy = self.fit_properties["atomic-energy"].target_val
-        identifier = self._structures.get_array("identifier")
-        length = self._structures.get_arry("length")
-        start_index = storage.get_array("start_index")
-        for idx in len(self._structures):
-            storage.add_structure(
-                structure = self._structures.get_structure(frame=idx),
-                energy = atomic_energy[idx]*length[idx],
-                forces = forces[start_index[idx]:start_index[idx]+length[idx]],
-                identifier=identifier[idx],
-            )
+        storage.extend(self._structures)
+        if final:
+            val_str = "final_val"
+        else:
+            val_str = "target_val"
+        storage._per_chunk_arrays["energy"][0 : storage.num_chunks] = (
+            self.fit_properties["atomic-energy"][val_str]
+            * self._structures._per_chunk_arrays["length"]
+        )
+        storage._per_element_arrays["forces"][
+            0 : storage.num_elements
+        ] = self.fit_properties["atomic-forces"][val_str]
         return storage
 
+    def get_training_data(self) -> TrainingStorage:
+        return self._to_TrainingStorage(final=False)
+
     def get_predicted_data(self) -> FlattenedStorage:
-        storage = TrainingStorage()
-        forces = self.fit_properties["atomic-forces"].final_val
-        atomic_energy = self.fit_properties["atomic-energy"].final_val
-        identifier = self._structures.get_array("identifier")
-        length = self._structures.get_arry("length")
-        start_index = storage.get_array("start_index")
-        for idx in len(self._structures):
-            storage.add_structure(
-                structure = self._structures.get_structure(frame=idx),
-                energy = atomic_energy[idx]*length[idx],
-                forces = forces[start_index[idx]:start_index[idx]+length[idx]],
-                identifier=identifier[idx],
-            )
-        return storage
+        return self._to_TrainingStorage(final=True)
 
     @property
     def training_data(self):

From 54a01f37c06057dc36592d6c08c687e3936e6364 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Thu, 12 May 2022 13:51:09 +0200
Subject: [PATCH 173/434] Add `energy` argument to `get_lammps_potential`
 routine.

---
 pyiron_contrib/atomistics/ml/potentialfit.py |  4 +++-
 pyiron_contrib/atomistics/runner/job.py      | 10 +++++++---
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index ddefb0f8e..a710d3b13 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -2,6 +2,8 @@
 Abstract base class for fitting interactomic potentials.
 """
 
+from typing import List
+
 import abc
 
 import pandas as pd
@@ -96,7 +98,7 @@ def plot(self):
         plt.xlabel("Training Error [eV / atom]")
 
     @abc.abstractmethod
-    def get_lammps_potential(self) -> pd.DataFrame:
+    def get_lammps_potential(self, elements: List[str] = None) -> pd.DataFrame:
         """
         Return a pyiron compatible dataframe that defines a potential to be used with a Lammps job (or subclass
         thereof).
diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index a6dc7d594..fb76f8e5f 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -22,7 +22,7 @@
 Paket bitte auch via Conda Forge anbieten
 """
 
-from typing import Optional
+from typing import Optional, List
 
 import numpy as np
 import pandas as pd
@@ -336,7 +336,10 @@ def _get_predicted_data(self) -> FlattenedStorage:
 
         return predicted_data
 
-    def get_lammps_potential(self) -> pd.DataFrame:
+    def get_lammps_potential(
+        self,
+        elements: Optional[List[str]] = None
+    ) -> pd.DataFrame:
         """Return a pandas dataframe with information for setting up LAMMPS."""
         if not self.status.finished:
             raise RuntimeError('LAMMPS potential can only be generated after a '
@@ -346,7 +349,8 @@ def get_lammps_potential(self) -> pd.DataFrame:
             raise RuntimeError('This potential has not been trained yet.')
 
         # Get all elements in the training dataset.
-        elements = self.training_data.get_elements()
+        if elements is None:
+            elements = self.training_data.get_elements()
 
         # Create a list of all files needed by the potential.
         files = [f'{self.working_directory}/input.nn',

From 9eeda52ad1d325fb854a7b2bc39b2ef77c842469 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Thu, 12 May 2022 14:13:49 +0200
Subject: [PATCH 174/434] energy to forces

---
 .../atomistics/atomicrex/structure_list.py         | 14 ++++++++------
 1 file changed, 8 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index 823a4a0ee..eae70e540 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -529,17 +529,20 @@ def prepare_plotting(self, final_values=False):
     #### PotentialFit methods
     def add_training_data(self, container: TrainingContainer) -> None:
         storage = container._container
-        atomic_energy_storage = FlattenedARScalarProperty(num_chunks=storage.num_chunks)
+        atomic_energy_storage = FlattenedARScalarProperty(
+            num_chunks=storage.num_chunks, num_elements=storage.num_elements
+        )
         atomic_energy_storage._per_chunk_arrays["target_val"] = (
-            storage._per_chunk_arrays.pop("energy")
-            / storage._per_chunk_arrays["length"]
+            storage._per_chunk_arrays["energy"][0 : storage.num_chunks]
+            / storage.length[0 : storage.num_chunks]
         )
         atomic_forces_storage = FlattenedARVectorProperty(
             num_chunks=storage.num_chunks, num_elements=storage.num_elements
         )
         atomic_forces_storage._per_element_arrays[
             "target_val"
-        ] = storage._per_element_arrays.pop("forces")
+        ] = storage._per_element_arrays["forces"][0 : storage.num_elements]
+
         if "atomic-energy" in self.fit_properties:
             self._sync()
         else:
@@ -550,7 +553,7 @@ def add_training_data(self, container: TrainingContainer) -> None:
         if "atomic-forces" in self.fit_properties:
             self._sync()
         else:
-            self.fit_properties["atomic-energy"] = FlattenedARVectorProperty(
+            self.fit_properties["atomic-forces"] = FlattenedARVectorProperty(
                 num_chunks=self._structures.num_chunks,
                 num_elements=self._structures.num_elements,
             )
@@ -558,7 +561,6 @@ def add_training_data(self, container: TrainingContainer) -> None:
         self._structures.extend(storage)
         self.fit_properties["atomic-energy"].extend(atomic_energy_storage)
         self.fit_properties["atomic-forces"].extend(atomic_forces_storage)
-        
 
     def _to_TrainingStorage(self, final: bool = False) -> TrainingStorage:
         self._shrink()

From 3bcbba554897039d921f768ee441cbd18e159940 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Thu, 12 May 2022 16:01:32 +0200
Subject: [PATCH 175/434] defaults

---
 .../atomistics/atomicrex/fit_properties.py    |  2 +-
 .../atomistics/atomicrex/structure_list.py    | 25 +++++++++++++------
 2 files changed, 19 insertions(+), 8 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/fit_properties.py b/pyiron_contrib/atomistics/atomicrex/fit_properties.py
index a5426d38d..5575253ae 100644
--- a/pyiron_contrib/atomistics/atomicrex/fit_properties.py
+++ b/pyiron_contrib/atomistics/atomicrex/fit_properties.py
@@ -240,7 +240,7 @@ def __init__(self, num_chunks=1, num_elements=1, **kwargs):
         super().__init__(num_chunks=num_chunks, num_elements=num_elements, **kwargs)
         self._per_chunk_arrays = {}
         self.add_array("fit", dtype=bool, per="chunk", fill=False)
-        self.add_array("relative_weight", per="chunk", fill=np.nan)
+        self.add_array("relative_weight", per="chunk", fill=1.0)
         self.add_array("relax", dtype=bool, per="chunk")
         self.add_array("residual_style", per="chunk", dtype=np.ubyte, fill=0)
         self.add_array("output", dtype=bool, per="chunk", fill=False)
diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index eae70e540..6785bf131 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -36,7 +36,7 @@ class ARStructureContainer:
     __version__ = "0.3.0"
     __hdf_version__ = "0.3.0"
 
-    def __init__(self, num_atoms=1, num_structures=1):
+    def __init__(self, num_atoms=0, num_structures=0):
         self.fit_properties = DataContainer(table_name="fit_properties")
         self._structures = StructureStorage(
             num_atoms=num_atoms, num_structures=num_structures
@@ -532,34 +532,45 @@ def add_training_data(self, container: TrainingContainer) -> None:
         atomic_energy_storage = FlattenedARScalarProperty(
             num_chunks=storage.num_chunks, num_elements=storage.num_elements
         )
+        atomic_energy_storage.num_chunks = storage.num_chunks
+        atomic_energy_storage.num_elements = storage.num_elements
+        atomic_energy_storage._per_chunk_arrays["fit"][0 : storage.num_chunks] = True
+        atomic_energy_storage._per_chunk_arrays["tolerance"][
+            0 : storage.num_chunks
+        ] = 0.001
         atomic_energy_storage._per_chunk_arrays["target_val"] = (
             storage._per_chunk_arrays["energy"][0 : storage.num_chunks]
             / storage.length[0 : storage.num_chunks]
         )
+
         atomic_forces_storage = FlattenedARVectorProperty(
             num_chunks=storage.num_chunks, num_elements=storage.num_elements
         )
+        atomic_forces_storage.num_chunks = storage.num_chunks
+        atomic_forces_storage.num_elements = storage.num_elements
+        atomic_forces_storage._per_chunk_arrays["fit"][0 : storage.num_chunks] = True
+        atomic_forces_storage._per_chunk_arrays["tolerance"][
+            0 : storage.num_chunks
+        ] = 0.01
         atomic_forces_storage._per_element_arrays[
             "target_val"
         ] = storage._per_element_arrays["forces"][0 : storage.num_elements]
 
-        if "atomic-energy" in self.fit_properties:
-            self._sync()
-        else:
+        if "atomic-energy" not in self.fit_properties:
             self.fit_properties["atomic-energy"] = FlattenedARScalarProperty(
                 num_chunks=self._structures.num_chunks,
                 num_elements=self._structures.num_elements,
             )
-        if "atomic-forces" in self.fit_properties:
-            self._sync()
-        else:
+        if "atomic-forces" not in self.fit_properties:
             self.fit_properties["atomic-forces"] = FlattenedARVectorProperty(
                 num_chunks=self._structures.num_chunks,
                 num_elements=self._structures.num_elements,
             )
+        self._sync()
 
         self._structures.extend(storage)
         self.fit_properties["atomic-energy"].extend(atomic_energy_storage)
+        print(self.fit_properties["atomic-energy"].target_val)
         self.fit_properties["atomic-forces"].extend(atomic_forces_storage)
 
     def _to_TrainingStorage(self, final: bool = False) -> TrainingStorage:

From 92980d1f803b7f237e90e6f82da0c645ef7c856f Mon Sep 17 00:00:00 2001
From: lxknll <38499263+lxknll@users.noreply.github.com>
Date: Fri, 13 May 2022 10:43:24 +0200
Subject: [PATCH 176/434] Update
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py

Call `get_array_ragged` instead of `get_array`

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index cac57bbff..1503da322 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -667,5 +667,5 @@ def to_dict(self):
             if array in internal_arrays:
                 continue
 
-            dict[array] = [self.get_array(array, i) for i in range(len(self))]
+            dict[array] = self.get_array_ragged(array)
         return dict
\ No newline at end of file

From e4335c5abebe7fb50a76a4fc25a708a52035bc21 Mon Sep 17 00:00:00 2001
From: lxknll <38499263+lxknll@users.noreply.github.com>
Date: Fri, 13 May 2022 10:46:14 +0200
Subject: [PATCH 177/434] Update
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py

Remove deprecation warning from `include_structure` as there is no alternative yet.

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 1503da322..da8601144 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -72,7 +72,6 @@ def include_job(self, job, iteration_step=-1):
         """
         self._container.include_job(job, iteration_step)
 
-    @deprecate("Use add_structure instead")
     def include_structure(
         self,
         structure,

From 02dd0959b6d0b43db367a61795ecc321b3ce086d Mon Sep 17 00:00:00 2001
From: lxknll <38499263+lxknll@users.noreply.github.com>
Date: Fri, 13 May 2022 10:47:11 +0200
Subject: [PATCH 178/434] Update
 pyiron_contrib/atomistics/runner/storageclasses.py

Remove unnecessary '__index' identifier from HDF storageclasses mixin.

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/runner/storageclasses.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/storageclasses.py b/pyiron_contrib/atomistics/runner/storageclasses.py
index 9f593908f..9cd12eb79 100644
--- a/pyiron_contrib/atomistics/runner/storageclasses.py
+++ b/pyiron_contrib/atomistics/runner/storageclasses.py
@@ -194,8 +194,8 @@ def _to_hdf(self, hdf: ProjectHDFio) -> None:
         hdf : ProjectHDFio
             The HDF file where `self` will be stored.
         """
-        for idx, prop in enumerate(self.runnerase_properties):
-            hdf[f'{prop}__index_{idx}'] = self.__dict__[prop]
+        for prop in self.runnerase_properties:
+            hdf[f'{prop}'] = self.__dict__[prop]
 
     def _from_hdf(
         self,

From f009c4a1aef8af4c1cf184d61ca98d438ce3acf3 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 16 May 2022 11:06:32 +0000
Subject: [PATCH 179/434] Bump pyparsing from 3.0.8 to 3.0.9

Bumps [pyparsing](https://github.com/pyparsing/pyparsing) from 3.0.8 to 3.0.9.
- [Release notes](https://github.com/pyparsing/pyparsing/releases)
- [Changelog](https://github.com/pyparsing/pyparsing/blob/master/CHANGES)
- [Commits](https://github.com/pyparsing/pyparsing/compare/pyparsing_3.0.8...pyparsing_3.0.9)

---
updated-dependencies:
- dependency-name: pyparsing
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index a8a1f63d5..670fcdd22 100644
--- a/setup.py
+++ b/setup.py
@@ -36,7 +36,7 @@
         'pyiron_base==0.5.12',
         'scipy==1.8.0',
         'seaborn==0.11.2',
-        'pyparsing==3.0.8'
+        'pyparsing==3.0.9'
     ],
     extras_require={
         'atomistic': [

From f43c81bcd71ec5c4b1ac7007bb1cd06e0baee696 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 16 May 2022 11:06:42 +0000
Subject: [PATCH 180/434] Bump moto from 3.1.8 to 3.1.9

Bumps [moto](https://github.com/spulec/moto) from 3.1.8 to 3.1.9.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.8...3.1.9)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index a8a1f63d5..c5e2db298 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.22.9', 
-            'moto==3.1.8'
+            'moto==3.1.9'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 93fa11eae6438c32c56eadd2b2ddc635ab1bbf95 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 16 May 2022 11:07:24 +0000
Subject: [PATCH 181/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4952e56ae..5fbd8e426 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -9,7 +9,7 @@ dependencies:
 - numpy =1.22.3
 - pyiron_base =0.5.12
 - pyiron_atomistics =0.2.45
-- pyparsing =3.0.8
+- pyparsing =3.0.9
 - scipy =1.8.0
 - seaborn =0.11.2
 - scikit-image =0.19.2

From 0329c5b60d042ebebfbc6fe700ed45fe378ecb38 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 16 May 2022 11:12:15 +0000
Subject: [PATCH 182/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4952e56ae..7eb989c0d 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.22.9
-- moto =3.1.8
+- moto =3.1.9

From a0b4e84d9d7744a0ee306d29fdf10d34b5f48025 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 16 May 2022 12:54:57 +0000
Subject: [PATCH 183/434] Bump boto3 from 1.22.9 to 1.23.0

Bumps [boto3](https://github.com/boto/boto3) from 1.22.9 to 1.23.0.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.22.9...1.23.0)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index d041dff2a..b331da11e 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.22.9', 
+            'boto3==1.23.0', 
             'moto==3.1.9'
         ],
     },

From f402f19df02ab77367912d203a917bdd93432cb8 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 16 May 2022 12:55:35 +0000
Subject: [PATCH 184/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index dcde42e5a..5b3102d49 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.22.9
+- boto3 =1.23.0
 - moto =3.1.9

From 864c7578dabf1d1c640e5265431fad83cbd4d513 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Tue, 17 May 2022 10:30:32 +0200
Subject: [PATCH 185/434] Update pyiron_contrib/atomistics/meamfit/meamfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 8667aa807..13272396a 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -206,7 +206,7 @@ def from_directory(self, directory):
             self.collect_output()
             self.status.finished = True
         else:
-            return
+            raise RuntimeError('Can import MEAMfit calculation into finished job.  Needs to be `initialized`.)
 
     # define hdf5 input and output
     def to_hdf(self, hdf=None, group_name=None):

From 9cf0db12cc53c8a0e598d7a10b88b31adfc4982f Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Tue, 17 May 2022 11:03:25 +0200
Subject: [PATCH 186/434] Update meamfit.py

Add doc string and runtime error to from_directory(). Also fixed a small bug in _collect_potential_performance() which was also causing problem in collecting outputs.
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index 13272396a..e07f9649a 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -198,6 +198,12 @@ def collect_logfiles(self):
         pass
 
     def from_directory(self, directory):
+        """
+            Collect input and output of a finished MeamFit job from a directory and convert into pyiron hdf file.  
+        Args:
+            directory: working directory of the job.
+            
+        """
         if not self.status.finished:
             self.status.collect = True
             self._import_directory = directory
@@ -206,7 +212,7 @@ def from_directory(self, directory):
             self.collect_output()
             self.status.finished = True
         else:
-            raise RuntimeError('Can import MEAMfit calculation into finished job.  Needs to be `initialized`.)
+            raise RuntimeError("Unable to import MEAMfit calculation into finished job. Needs to be `initialized`.")
 
     # define hdf5 input and output
     def to_hdf(self, hdf=None, group_name=None):
@@ -285,7 +291,7 @@ def _collect_potential_performance(cwd=None):
             if 'datapnts_best' in file:
                 with open(posixpath.join(cwd, file), 'r') as f:
                     content = f.readlines()
-                data_points_lst = list(zip(*[line.split() for line in content[5:]]))
+                data_points_lst = list(zip(*[line.split() for line in content[6:]]))
                 df_new = pd.DataFrame({'Potential': [pot_file for pot_file in files_in_cwd_lst if
                                                      'alloy_' + str(file).split('_best')[-1] ==
                                                      pot_file.split('.')[-1]] * len(data_points_lst[0]),

From 130c57bb137e11a780df5c2d4b299b85857ea61d Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 17 May 2022 13:21:36 +0200
Subject: [PATCH 187/434] remove import

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index f8996b71b..03aa5a82c 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -5,7 +5,6 @@
 import abc
 
 import pandas as pd
-import matplotlib.pyplot as plt
 
 from pyiron_base import FlattenedStorage
 from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer, TrainingStorage

From 702d722426d5835c70e88fdb0c18ba98f5a61a18 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 17 May 2022 13:29:25 +0200
Subject: [PATCH 188/434] add_structure and plotting interface

---
 .../atomistics/job/trainingcontainer.py       | 23 +++++++++++++++++++
 1 file changed, 23 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 1fdbc125f..5a5a03254 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -84,6 +84,22 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
         """
         self._container.include_structure(structure, energy, forces, stress, name)
 
+    def add_structure(self, structure, energy, forces=None, stress=None, name=None, **arrays):
+        """
+        Add new structure to structure list and save energy and forces with it.
+
+        For consistency with the rest of pyiron, energy should be in units of eV and forces in eV/A, but no conversion
+        is performed.
+
+        Args:
+            structure_or_job (:class:`~.Atoms`): structure to add
+            energy (float): energy of the whole structure
+            forces (Nx3 array of float, optional): per atom forces, where N is the number of atoms in the structure
+            stress (6 array of float, optional): per structure stresses in voigt notation
+            name (str, optional): name describing the structure
+        """
+        self._container.add_structure(structure, energy, identifier=None, forces=None, stress=None, **arrays)
+
     def include_dataset(self, dataset):
         """
         Add a pandas DataFrame to the saved structures.
@@ -635,3 +651,10 @@ def to_list(self, filter_function=None):
         force_list = data_table.forces.to_list()
         num_atoms_list = data_table.number_of_atoms.to_list()
         return structure_list, energy_list, force_list, num_atoms_list
+
+    @property
+    def plot(self):
+        """
+        :class:`.TrainingPlots`: plotting interface
+        """
+        return TrainingPlots(self)
\ No newline at end of file

From 19441da28db077f7a103974b54df7025be3b7df6 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 17 May 2022 14:39:13 +0200
Subject: [PATCH 189/434] remove print statement

---
 pyiron_contrib/atomistics/atomicrex/structure_list.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
index 6785bf131..844c8faf9 100644
--- a/pyiron_contrib/atomistics/atomicrex/structure_list.py
+++ b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -570,7 +570,6 @@ def add_training_data(self, container: TrainingContainer) -> None:
 
         self._structures.extend(storage)
         self.fit_properties["atomic-energy"].extend(atomic_energy_storage)
-        print(self.fit_properties["atomic-energy"].target_val)
         self.fit_properties["atomic-forces"].extend(atomic_forces_storage)
 
     def _to_TrainingStorage(self, final: bool = False) -> TrainingStorage:

From 5c1c570607ec487eececa2f51a2e424fedc02b72 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:01:22 +0200
Subject: [PATCH 190/434] MAINT: replace numpy by google style docstrings and
 add missing type annotations

---
 pyiron_contrib/atomistics/runner/job.py       | 232 ++++++++++++------
 .../atomistics/runner/storageclasses.py       |  89 +++----
 pyiron_contrib/atomistics/runner/utils.py     |  44 +++-
 3 files changed, 229 insertions(+), 136 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index fb76f8e5f..39d37d5bf 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -7,19 +7,13 @@
 construction of high-dimensional neural network potentials developed in the
 group of Prof. Dr. Jörg Behler at Georg-August-Universität Göttingen.
 
-Attributes
-----------
-     RunnerJob : GenericJob, HasStorage
+Attributes:
+     RunnerFit : GenericJob, HasStorage, PotentialFit
         Job class for generating and evaluating potential energy surfaces using
         RuNNer.
 
-Reference
----------
-    [RuNNer online documentation](https://theochem.gitlab.io/runner)
-
-FIXME
------
-Paket bitte auch via Conda Forge anbieten
+.. _RuNNer online documentation:
+   https://theochem.gitlab.io/runner
 """
 
 from typing import Optional, List
@@ -95,51 +89,50 @@ class RunnerJob(GenericJob, HasStorage, PotentialFit):
             - energy
             - forces
 
-    Examples
-    --------
-    Starting a new calculation (Mode 1):
-
-    ```python
-    from pyiron import Project
-    from job import RunnerFit
-    from runnerase import read_runnerase
+    Examples:
+        Starting a new calculation (Mode 1):
 
-    # Create an empty sample project and a new job.
-    pr = Project(path='example')
-    job = pr.create_job(RunnerJob, 'mode1')
+        ```python
+        from pyiron import Project
+        from job import RunnerFit
+        from runnerase import read_runnerase
 
-    # Import RuNNer settings from RuNNer input.nn file using ASE's I/O routines.
-    options = read_runnerconfig('./')
+        # Create an empty sample project and a new job.
+        pr = Project(path='example')
+        job = pr.create_job(RunnerJob, 'mode1')
 
-    # Read input structures from a TrainingContainer that was saved before.
-    container = pr['H2O_MD']
+        # Import RuNNer settings from RuNNer input.nn file using ASE's I/O
+        # routines.
+        options = read_runnerconfig('./')
 
-    # Attach the information to the job.
+        # Read input structures from a TrainingContainer that was saved before.
+        container = pr['H2O_MD']
 
-    job.add_training_data = container
-    job.parameters.update(options)
+        # Attach the information to the job.
+        job.add_training_data = container
+        job.parameters.update(options)
 
-    # Set the RuNNer Mode to 1.
-    job.input.runner_mode = 1
+        # Set the RuNNer Mode to 1.
+        job.input.runner_mode = 1
 
-    job.run()
-    ```
+        job.run()
+        ```
 
-    Restarting Mode 1 and running Mode 2:
+        Restarting Mode 1 and running Mode 2:
 
-    ```python
-    job = Project('example')['mode1'].restart('mode2')
-    job.parameters.runner_mode = 2
-    job.run()
-    ```
+        ```python
+        job = Project('example')['mode1'].restart('mode2')
+        job.parameters.runner_mode = 2
+        job.run()
+        ```
 
-    Restarting Mode 2 and running Mode 3:
+        Restarting Mode 2 and running Mode 3:
 
-    ```python
-    job = Project('runnertest')['mode2'].restart('mode3')
-    job.parameters.runner_mode = 3
-    job.run()
-    ```
+        ```python
+        job = Project('runnertest')['mode2'].restart('mode3')
+        job.parameters.runner_mode = 3
+        job.run()
+        ```
     """
 
     __name__ = 'RuNNerJob'
@@ -158,14 +151,11 @@ class RunnerJob(GenericJob, HasStorage, PotentialFit):
     def __init__(self, project: Project, job_name: str) -> None:
         """Initialize the class.
 
-        Parameters
-        ----------
-            project : Project
-                The project container where the job is created.
-            job_name : str
-                The label of the job (used for all directories).
+        Args:
+            project (Project): The project container where the job is created.
+            job_name (str): The label of the job (used for all directories).
         """
-        # Initialize the base class.
+        # Initialize first the job, then the job storage.
         GenericJob.__init__(self, project=project, job_name=job_name)
         HasStorage.__init__(self)
 
@@ -229,22 +219,42 @@ def publication(self):
 
     @property
     def input(self) -> DataContainer:
-        """Show all input properties in storage."""
+        """Show all input properties in storage.
+
+        Returns:
+            self.storage.input (DataContainer): The data container with all
+                input properties.
+        """
         return self.storage.input
 
     @property
-    def output(self):
-        """Show all calculation output in storage."""
+    def output(self) -> DataContainer:
+        """Show all calculation output in storage.
+
+        Returns:
+            self.storage.output (DataContainer): The data container with all
+                output properties.
+        """
         return self.storage.output
 
     @property
-    def parameters(self):
-        """Show the input parameters/settings in storage."""
+    def parameters(self) -> DataContainer:
+        """Show the input parameters/settings in storage.
+
+        Returns:
+            self.storage.input.parameters (DataContainer): The data container
+                with all input parameters for RuNNer.
+        """
         return self.storage.input.parameters
 
     @property
     def scaling(self) -> Optional[HDFScaling]:
-        """Show the symmetry function scaling data in storage."""
+        """Show the symmetry function scaling data in storage.
+
+        Returns:
+            self.output.scaling (HDFScaling, None): If defined, the symmetry
+                function scaling data in storage.
+        """
         if 'scaling' in self.output:
             return self.output.scaling
 
@@ -252,12 +262,22 @@ def scaling(self) -> Optional[HDFScaling]:
 
     @scaling.setter
     def scaling(self, scaling: HDFScaling) -> None:
-        """Set the symmetry function scaling data in storage."""
+        """Set the symmetry function scaling data in storage.
+
+        Args:
+            scaling (HDFScaling): RuNNer symmetry function scaling data wrapped
+                in a HDFScaling storage container.
+        """
         self.output.scaling = scaling
 
     @property
     def weights(self) -> Optional[HDFWeights]:
-        """Show the atomic neural network weights data in storage."""
+        """Show the atomic neural network weights data in storage.
+
+        Returns:
+            self.output.weights (HDFWeights, None): If defined, the weights in
+                storage.
+        """
         if 'weights' in self.output:
             return self.output.weights
 
@@ -265,12 +285,22 @@ def weights(self) -> Optional[HDFWeights]:
 
     @weights.setter
     def weights(self, weights: HDFWeights) -> None:
-        """Set the weights of the atomic neural networks in storage."""
+        """Set the weights of the atomic neural networks in storage.
+
+        Args:
+            weights (HDFWeights): Atomic neural network weights wrapped in a
+                HDWeights storage container.
+        """
         self.output.weights = weights
 
     @property
     def sfvalues(self) -> Optional[HDFSymmetryFunctionValues]:
-        """Show the symmetry function value data in storage."""
+        """Show the symmetry function value data in storage.
+
+        Returns:
+            self.output.sfvalues (HDFSymmetryFunctionValues, None): If defined,
+                the symmetry function values in storage.
+        """
         if 'sfvalues' in self.output:
             return self.output.sfvalues
 
@@ -278,12 +308,22 @@ def sfvalues(self) -> Optional[HDFSymmetryFunctionValues]:
 
     @sfvalues.setter
     def sfvalues(self, sfvalues: HDFSymmetryFunctionValues) -> None:
-        """Set the symmetry function value data in storage."""
+        """Set the symmetry function value data in storage.
+
+        Args:
+            sfvalues (HDFSymmetryFunctionValues): Symmetry function values
+                wrapped in a HDF storage container.
+        """
         self.output.sfvalues = sfvalues
 
     @property
-    def splittraintest(self):
-        """Show the split between training and testing data in storage."""
+    def splittraintest(self) -> Optional[HDFSplitTrainTest]:
+        """Show the split between training and testing data in storage.
+
+        Returns:
+            self.output.splittraintest (HDFSplitTrainTest, None): If defined,
+                the splitting data in storage.
+        """
         if 'splittraintest' in self.output:
             return self.output.splittraintest
 
@@ -291,11 +331,21 @@ def splittraintest(self):
 
     @splittraintest.setter
     def splittraintest(self, splittraintest: HDFSplitTrainTest) -> None:
-        """Set the split between training and testing data in storage."""
+        """Set the split between training and testing data in storage.
+
+        Args:
+            splittraintest (HDFSplitTrainTest): Split between training and
+                testing data wrapped in a HDF storage container.
+        """
         self.output.splittraintest = splittraintest
 
     def _add_training_data(self, container: TrainingContainer) -> None:
-        """Add a set of training data to storage."""
+        """Add a set of training data to storage.
+
+        Args:
+            container (TrainingContainer): The training data that will be added
+                to `self`.
+        """
         # Get a dictionary of all property arrays saved in this container.
         arrays = container.to_dict()
         arraynames = arrays.keys()
@@ -306,11 +356,22 @@ def _add_training_data(self, container: TrainingContainer) -> None:
             self.storage.input.training_data.add_structure(**zipped)
 
     def _get_training_data(self) -> TrainingStorage:
-        """Show the stored training data."""
+        """Show the stored training data.
+
+        Returns:
+            self.storage.input.training_data (TrainingContainer): The stored
+                training data.
+        """
         return self.storage.input.training_data
 
     def _get_predicted_data(self) -> FlattenedStorage:
-        """Show the predicted data after a successful fit."""
+        """Show the predicted data after a successful fit.
+
+        Returns:
+            predicted_data (TrainingContainer): The predicted data in storage.
+                At the moment, pyiron can interpret the energies and forces
+                predicted by RuNNer.
+        """
         # Energies and forces will only be available after RuNNer Mode 3.
         if 'energy' not in self.output:
             raise RuntimeError('You have to run RuNNer prediction mode '
@@ -340,7 +401,22 @@ def get_lammps_potential(
         self,
         elements: Optional[List[str]] = None
     ) -> pd.DataFrame:
-        """Return a pandas dataframe with information for setting up LAMMPS."""
+        """Return a pandas dataframe with information for setting up LAMMPS.
+
+        The nnp pair_style for LAMMPS is provided by the external package n2p2,
+        that is maintained by Andreas Singgraber. Please take a look at their
+        [documentation](https://compphysvienna.github.io/n2p2/interfaces/pair_\
+        nnp.html)
+        to understand more about the configuration options.
+
+        Args:
+            elements (List[str], optional): A list of elements for which the
+                potential will be returned.
+
+        Returns:
+            df (pd.DataFrame): A dataframe containing all the information
+                required to set up a LAMMPS job with RuNNer.
+        """
         if not self.status.finished:
             raise RuntimeError('LAMMPS potential can only be generated after a '
                                + 'successful fit.')
@@ -504,12 +580,9 @@ def to_hdf(
     ) -> None:
         """Store all job information in HDF5 format.
 
-        Parameters
-        ----------
-            hdf : ProjectHDFio
-                HDF5-object which contains the project data.
-            group_name : str
-                Subcontainer name.
+        Args:
+            hdf (ProjectHDFio): HDF5-object which contains the project data.
+            group_name (str): Subcontainer name.
         """
         # Replace the runnerase class `SymmetryFunctionSet` by the extended
         # class from the `storageclasses` module which knows how to write itself
@@ -529,12 +602,9 @@ def from_hdf(
     ) -> None:
         """Reload all job information from HDF5 format.
 
-        Parameters
-        ----------
-            hdf : ProjectHDFio
-                HDF5-object which contains the project data.
-            group_name : str
-                Subcontainer name.
+        Args:
+            hdf (ProjectHDFio): HDF5-object which contains the project data.
+            group_name (str): Subcontainer name.
         """
         GenericJob.from_hdf(self, hdf=hdf, group_name=group_name)
         HasStorage.from_hdf(self, hdf=self.project_hdf5, group_name='')
diff --git a/pyiron_contrib/atomistics/runner/storageclasses.py b/pyiron_contrib/atomistics/runner/storageclasses.py
index 9f593908f..0faedc236 100644
--- a/pyiron_contrib/atomistics/runner/storageclasses.py
+++ b/pyiron_contrib/atomistics/runner/storageclasses.py
@@ -10,18 +10,27 @@
 extended in this module with additional functions, typically `to_hdf(...)` and
 `from_hdf(...)`.
 
-Attributes
-----------
-     SymmetryFunctionSet : runnerase.SymmetryFunctionSet
-        Job class for generating and evaluating potential energy surfaces using
-        RuNNer.
-
-Reference
----------
-    [RuNNer online documentation](https://theochem.gitlab.io/runner)
+Attributes:
+     HDFSymmetryFunctionValues (FlattenedStorage): Storage container for
+        symmetry function values.
+    RunneraseHDFMixin (HasHDF): Abstract mixin for all classes that store
+        RuNNer results to HDF.
+    HDFSymmetryFunctionSet (SymmetryFunctionSet, RunneraseHDFMixin): Storage
+        container for a set of symmetry functions.
+    HDFSplitTrainTest (RunnerSplitTrainTest, RunneraseHDFMixin): Storage
+        container for the splitting between training and testing dataset.
+    HDFFitResults (RunnerFitResults, RunneraseHDFMixin): Storage container
+        for the results of a RuNNer fit.
+    HDFWeights (RunnerWeights, RunneraseHDFMixin): Storage container for the
+        weights of atomic neural networks.
+    HDFScaling (RunnerScaling, RunneraseHDFMixin): Storage container for the
+        symmetry function scaling data.
+
+.. _RuNNer online documentation:
+   https://theochem.gitlab.io/runner
 """
 
-from typing import Optional
+from typing import Optional, Union
 from abc import abstractmethod
 
 import numpy as np
@@ -139,7 +148,7 @@ def to_runnerase(self) -> RunnerSymmetryFunctionValues:
 
 
 class RunneraseHDFMixin(HasHDF):
-    """Extend RunnerStructureSymmetryFunctionValues with HDF5 compatibility."""
+    """Abstract Mixin to add HDF5 compatibility to runnerase classes."""
 
     __hdf_version__ = '0.3.0'
 
@@ -152,32 +161,32 @@ def runnerase_properties(self):
     @property
     @abstractmethod
     def baseclass(self):
-        """Define the base class which is wrapped by this HDF class."""
+        """Define the runnerase class which is wrapped by this HDF class."""
         ...
 
     def from_runnerase(
         self,
-        runnerase_class
+        runnerase_class: Union[RunnerSplitTrainTest, RunnerWeights,
+                               RunnerScaling, RunnerFitResults,
+                               RunnerSymmetryFunctionValues]
     ) -> None:
         """Fill `self` with information of the corresponding `runnerase` object.
 
-        Parameters
-        ----------
-        runnerase_split : RunnerSplitTrainTest
-            A `runnerase` class object containing the split between training
-            and testing data.
+        Args:
+            runnerase_class (runnerase storage class): The runnerase class whose
+                information will be wrapped.
         """
         for prop in self.runnerase_properties:
             self.__dict__[prop] = runnerase_class.__dict__[prop]
 
-    def to_runnerase(self) -> RunnerSplitTrainTest:
+    def to_runnerase(self) -> Union[RunnerSplitTrainTest, RunnerWeights,
+                                    RunnerScaling, RunnerFitResults,
+                                    RunnerSymmetryFunctionValues]:
         """Create the corresponding `runnerase` object from `self`.
 
-        Returns
-        ----------
-        runnerase_split : RunnerSplitTrainTest
-            A `runnerase` class object containing the split between training
-            and testing data.
+        Returns:
+            runnerase_class (runnerase storage class): The runnerase class whose
+                information was wrapped.
         """
         runnerase_class = self.baseclass()
 
@@ -189,10 +198,8 @@ def to_runnerase(self) -> RunnerSplitTrainTest:
     def _to_hdf(self, hdf: ProjectHDFio) -> None:
         """Write `self` to HDF5 storage.
 
-        Parameters
-        ----------
-        hdf : ProjectHDFio
-            The HDF file where `self` will be stored.
+        Args:
+            hdf (ProjectHDFio): The HDF file where `self` will be stored.
         """
         for idx, prop in enumerate(self.runnerase_properties):
             hdf[f'{prop}__index_{idx}'] = self.__dict__[prop]
@@ -201,13 +208,13 @@ def _from_hdf(
         self,
         hdf: ProjectHDFio,
         version: Optional[str] = None
-    ) -> 'HDFSplitTrainTest':
+    ) -> Union[RunnerSplitTrainTest, RunnerWeights, RunnerScaling,
+               RunnerFitResults, RunnerSymmetryFunctionValues]:
         """Read `self` from HDF5 storage.
 
-        Parameters
-        ----------
-        hdf : ProjectHDFio
-            The HDF file where `self` will be stored.
+        Args:
+            hdf (ProjectHDFio): The HDF file where `self` will be stored.
+            version (str): The HDF version of the storage file.
         """
         if version != self.__hdf_version__:
             raise RuntimeError('Invalid HDF5 version found while reading '
@@ -222,6 +229,7 @@ def _from_hdf(
         return self
 
     def _get_hdf_group_name(self):
+        """Get the name of the group where this object is stored in HDF."""
         return self.__class__.__name__
 
 
@@ -250,10 +258,8 @@ def _to_hdf(
         all symmetry functions can be written to and read from a list
         representation. Therefore, they are also stored as lists in HDF format.
 
-        Parameters
-        ----------
-        hdf : ProjectHDFio
-            The HDF file where `self` will be stored.
+        Args:
+            hdf (ProjectHDFio): The HDF file where `self` will be stored.
         """
         for idx, sfset in enumerate(self.sets):
             hdfset = HDFSymmetryFunctionSet()
@@ -270,12 +276,9 @@ def _from_hdf(
     ) -> 'HDFSplitTrainTest':
         """Read `self` from HDF5 storage.
 
-        Parameters
-        ----------
-        hdf : ProjectHDFio
-            The HDF file where `self` will be stored.
-        group_name : str
-            The name of the subgroup.
+        Args:
+            hdf (ProjectHDFio): The HDF file where `self` will be stored.
+            version (str): The HDF version of the storage file.
         """
         if version != self.__hdf_version__:
             raise RuntimeError('Invalid HDF5 version found while reading '
diff --git a/pyiron_contrib/atomistics/runner/utils.py b/pyiron_contrib/atomistics/runner/utils.py
index fef1ac182..dc943a1c1 100644
--- a/pyiron_contrib/atomistics/runner/utils.py
+++ b/pyiron_contrib/atomistics/runner/utils.py
@@ -3,15 +3,8 @@
 # Distributed under the terms of "New BSD License", see the LICENSE file.
 """Utility functions for use with the pyiron Hamiltonian of RuNNer.
 
-Attributes
-----------
-    RunnerTrainingContainer : TrainingContainer
-        Extension of the TrainingContainer class with a function to convert
-        to_ase.
-
-Reference
----------
-    [RuNNer online documentation](https://theochem.gitlab.io/runner)
+.. _RuNNer online documentation:
+   https://theochem.gitlab.io/runner
 """
 
 from typing import List
@@ -28,7 +21,14 @@
 
 
 def container_to_ase(container: TrainingContainer) -> List[Atoms]:
-    """Convert a `TrainingContainer` into a list of ASE Atoms objects."""
+    """Convert a `TrainingContainer` into a list of ASE Atoms objects.
+
+    Args:
+        container (TrainingContainer): The training data to be converted.
+
+    Returns:
+        structures (List[Atoms]): A list of ASE Atoms objects.
+    """
     structure_lst = []
 
     arrays = container.to_dict()
@@ -75,7 +75,14 @@ def ase_to_container(
     structures: List[Atoms],
     container: TrainingContainer
 ) -> None:
-    """Add `structures` to `TrainingContainer`."""
+    """Append `structures` to `TrainingContainer`.
+
+    Args:
+        structures (List[Atoms]): A list of ASE Atoms objects to be stored on
+            the given `container`.
+        container (TrainingContainer): The container to which the data will be
+            appended.
+    """
     for structure in structures:
 
         properties = {}
@@ -91,6 +98,7 @@ def ase_to_container(
                 properties['totalcharge'] = structure.calc.get_property(
                     'totalcharge'
                 )
+
             else:
                 properties['totalcharge'] = np.sum(properties['charges'])
 
@@ -103,7 +111,19 @@ def ase_to_container(
 
 
 def pad(array: np.ndarray, desired_length: int) -> np.ndarray:
-    """Pad `sfvalues` with `np.NaN` rows up to `num_atoms`."""
+    """Pad `array` with `np.NaN` rows up to `desired_length`.
+
+    This routine pads an array of symmetry function values with np.NaN in those
+    places where the index (first column of sfvalue arrays) is missing.
+
+    Args:
+        array (np.ndarray): The array to be padded. The first column must
+            contain a continuous index.
+        desired_length (int): The final desired length of the array.
+
+    Returns:
+        array_padded (np.ndarray): The padded array.
+    """
     # Create a sequence of missing indices.
     all_indices = np.arange(0, desired_length, 1)
     contained_indices = array[:, 0].astype(int)

From f2d8393d958408d0437c656e9842481e4f0e6a74 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:02:04 +0200
Subject: [PATCH 191/434] MAINT: correct spelling mistakes and remove commented
 lines.

---
 pyiron_contrib/atomistics/runner/job.py | 6 +-----
 1 file changed, 1 insertion(+), 5 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 39d37d5bf..9431c1447 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -22,21 +22,17 @@
 import pandas as pd
 
 from ase.data import atomic_numbers
-# from ase.atoms import Atoms as ASEAtoms
 
 from runnerase.io.ase import (read_results_mode1, read_results_mode2,
                               read_results_mode3)
 from runnerase import Runner
 from runnerase.defaultoptions import DEFAULT_PARAMETERS
-# from runnerase.singlepoint import RunnerSinglePointCalculator
 
 from pyiron import Project
 from pyiron_base import ProjectHDFio, FlattenedStorage
 from pyiron_base import state, Executable, GenericJob, DataContainer
 from pyiron_base.generic.object import HasStorage
 
-# from pyiron_atomistics.atomistics.structure.atoms import Atoms
-
 from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
 from pyiron_contrib.atomistics.atomistics.job import (TrainingContainer,
                                                       TrainingStorage)
@@ -447,7 +443,7 @@ def get_lammps_potential(
 
         if len(cutoffs) > 1:
             raise RuntimeError('LAMMPS potential can only be generated for a '
-                               + 'a uniform cutoff radius.')
+                               + 'uniform cutoff radius.')
 
         return pd.DataFrame({
             'Name': [f"RuNNer-{''.join(elements)}"],

From 1ce40bd347a57f774739762deb8658785d852b9f Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:02:32 +0200
Subject: [PATCH 192/434] ENH: Make n2p2/LAMMPS record extrapolation warnings.

---
 pyiron_contrib/atomistics/runner/job.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 9431c1447..12fc8edf7 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -451,7 +451,7 @@ def get_lammps_potential(
             'Model': ['RuNNer'],
             'Species': [elements],
             'Config': [['pair_style nnp dir "./" '
-                        + 'showew no showewsum 0 resetew no maxew 100 '
+                        + 'showew yes showewsum 0 resetew no maxew 100 '
                         + 'cflength 1.8897261328 cfenergy 0.0367493254 '
                         + f'emap "{emap}"\n',
                         f'pair_coeff * * {cutoff}\n']]

From 55b6b947ccc02624f15b35aeffbee7aaf6a22f09 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:03:21 +0200
Subject: [PATCH 193/434] ENH: Simplify the conversion of TrainingContainer to
 ASE Atoms.

---
 pyiron_contrib/atomistics/runner/utils.py | 29 +++++++++--------------
 1 file changed, 11 insertions(+), 18 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/utils.py b/pyiron_contrib/atomistics/runner/utils.py
index dc943a1c1..b7d5f86bd 100644
--- a/pyiron_contrib/atomistics/runner/utils.py
+++ b/pyiron_contrib/atomistics/runner/utils.py
@@ -41,31 +41,24 @@ def container_to_ase(container: TrainingContainer) -> List[Atoms]:
         # Retrieve atomic positions, cell vectors, etc.
         atoms = pyiron_to_ase(zipped['structure'])
 
-        # Attach properties to the Atoms object.
+        # Attach charges to the Atoms object.
         if 'charges' in zipped:
             atoms.set_initial_charges(zipped['charges'])
 
-        if 'energy' in zipped:
-            energy = zipped['energy']
-        else:
-            energy = None
-
-        if 'forces' in zipped:
-            forces = zipped['forces']
-        else:
-            forces = None
-
-        if 'totalcharge' in zipped:
-            totalcharge = zipped['totalcharge']
-        else:
-            totalcharge = None
+        # Store all properties that will be saved on the calculator below.
+        calc_properties = {'energy': None, 'forces': None, 'totalcharge': None}
+        for prop in calc_properties:
+            if prop in zipped:
+                calc_properties[prop] = zipped[prop]
 
+        # Storage energies, forces, and totalcharge on a calculator object.
         atoms.calc = RunnerSinglePointCalculator(
             atoms=atoms,
-            energy=energy,
-            forces=forces,
-            totalcharge=totalcharge
+            energy=calc_properties['energy'],
+            forces=calc_properties['forces'],
+            totalcharge=calc_properties['totalcharge']
         )
+
         structure_lst.append(atoms)
 
     return structure_lst

From db08be5a6f95a33e1a9b8985112ec3b930ffc1db Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:04:21 +0200
Subject: [PATCH 194/434] BUGFIX: Add meaningful defaults to predicted energies
 and forces.

The zip-statement for combining energies, forces, and structures would
not work if those were not available otherwise.
---
 pyiron_contrib/atomistics/runner/job.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 12fc8edf7..b6610a601 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -373,12 +373,12 @@ def _get_predicted_data(self) -> FlattenedStorage:
             raise RuntimeError('You have to run RuNNer prediction mode '
                                + '(Mode 3) before you can access predictions.')
 
-        pred_properties = {'energy': None, 'forces': None}
-
-        # Get a list of structures and energies.
+        # Get a list of structures.
         structures = list(self.training_data.iter_structures())
 
         # Get the values of all properties RuNNer can predict for a structure.
+        pred_properties = {'energy': np.full((len(structures),), np.nan),
+                           'forces': np.full((3, len(structures)), np.nan)}
         for prop in pred_properties:
             if prop in self.output:
                 pred_properties[prop] = self.output[prop]

From 37416ba614a007b9c9ab30d407c54459579e9469 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:06:47 +0200
Subject: [PATCH 195/434] MAINT: rename `RunnerJob` to `RunnerFit`

---
 pyiron_contrib/atomistics/runner/job.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index b6610a601..2817190a2 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -52,7 +52,7 @@
 __date__ = 'May 11, 2022'
 
 
-class RunnerJob(GenericJob, HasStorage, PotentialFit):
+class RunnerFit(GenericJob, HasStorage, PotentialFit):
     """Generate a potential energy surface using RuNNer.
 
     The RuNNer Neural Network Energy Representation (RuNNer) is a Fortran code
@@ -95,7 +95,7 @@ class RunnerJob(GenericJob, HasStorage, PotentialFit):
 
         # Create an empty sample project and a new job.
         pr = Project(path='example')
-        job = pr.create_job(RunnerJob, 'mode1')
+        job = pr.create_job(RunnerFit, 'mode1')
 
         # Import RuNNer settings from RuNNer input.nn file using ASE's I/O
         # routines.
@@ -131,7 +131,7 @@ class RunnerJob(GenericJob, HasStorage, PotentialFit):
         ```
     """
 
-    __name__ = 'RuNNerJob'
+    __name__ = 'RuNNerFit'
 
     # These properties are needed by RuNNer as input data (depending on the
     # chosen RuNNer mode).

From 9894e71d6a26923a1434b9d8d8810bf679811ed1 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:22:09 +0200
Subject: [PATCH 196/434] Add arguments `energy` and `name` back to
 `include_structure` and `add_structure` routines.

---
 .../atomistics/job/trainingcontainer.py       | 24 ++++++++++---------
 1 file changed, 13 insertions(+), 11 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index da8601144..6bf52e297 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -28,7 +28,7 @@
 Fe_bcc  ...
 """
 
-from typing import Callable, Optional, Union
+from typing import Callable, Dict, Any
 from warnings import catch_warnings
 
 import numpy as np
@@ -75,6 +75,8 @@ def include_job(self, job, iteration_step=-1):
     def include_structure(
         self,
         structure,
+        energy=None,
+        name=None,
         **properties
     ):
         """
@@ -92,7 +94,8 @@ def include_structure(
                 notation
             name (str, optional): name describing the structure
         """
-        self._container.include_structure(structure, **properties)
+        self._container.include_structure(structure, name=name, energy=energy,
+                                          **properties)
 
     def include_dataset(self, dataset):
         """
@@ -495,12 +498,7 @@ def shell_distances(self, num_shells=4):
 class TrainingStorage(StructureStorage):
     def __init__(self):
         super().__init__()
-        # self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
-        # self.add_array(
-        #     "forces", shape=(3,), dtype=np.float64, per="element", fill=np.nan
-        # )
-        # # save stress in voigt notation
-        # self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk", fill=np.nan)
+        self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
         self._table_cache = None
         self.to_pandas()
 
@@ -582,6 +580,8 @@ def include_job(self, job, iteration_step=-1):
     def include_structure(
         self,
         structure,
+        energy,
+        name=None,
         **properties
     ):
         """
@@ -597,16 +597,18 @@ def include_structure(
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        name = properties.pop('name', None)
-        self.add_structure(structure, identifier=name, **properties)
+        self.add_structure(structure, identifier=name, energy=energy,
+                           **properties)
 
     def add_structure(
         self,
         structure: Atoms,
+        energy,
         identifier=None,
         **arrays
     ) -> None:
-        super().add_structure(structure, identifier, **arrays)
+        super().add_structure(structure, identifier=identifier, energy=energy,
+                              **arrays)
 
     def include_dataset(self, dataset):
         """

From ccba6d8a86c0316295d2bdfc201838a7e1f35d66 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:22:39 +0200
Subject: [PATCH 197/434] MAINT: Linting and add documentation to `to_dict`
 routine.

---
 .../atomistics/atomistics/job/trainingcontainer.py    | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 6bf52e297..3ab955618 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -653,11 +653,12 @@ def to_list(self, filter_function=None):
         num_atoms_list = data_table.number_of_atoms.to_list()
         return (structure_list, energy_list, force_list, num_atoms_list)
 
-    def to_dict(self):
-        dict = {}
+    def to_dict(self) -> Dict[str, Any]:
+        """Return a dictionary of all structures and training properties."""
+        dict_arrays = {}
 
         # Get structure information.
-        dict['structure'] = list(self.iter_structures())
+        dict_arrays['structure'] = list(self.iter_structures())
 
         # Some arrays are only for internal usage or structure information that
         # was already saved in dict['structure'].
@@ -668,5 +669,5 @@ def to_dict(self):
             if array in internal_arrays:
                 continue
 
-            dict[array] = self.get_array_ragged(array)
-        return dict
\ No newline at end of file
+            dict_arrays[array] = self.get_array_ragged(array)
+        return dict_arrays

From 185b0a67dbd05d64eb2b22b526b59fc29110391e Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 17 May 2022 15:23:11 +0200
Subject: [PATCH 198/434] Rename `RunnerJob` to `RunnerFit` also in module
 initialization.

---
 pyiron_contrib/__init__.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index 1452595e4..11cb57a31 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -36,7 +36,7 @@
 JOB_CLASS_DICT['TrainingContainer'] = 'pyiron_contrib.atomistics.atomistics.job.trainingcontainer'
 JOB_CLASS_DICT['RandomDisMaster'] = 'pyiron_contrib.atomistics.mlip.masters'
 JOB_CLASS_DICT['RandomMDMaster'] = 'pyiron_contrib.atomistics.mlip.masters'
-JOB_CLASS_DICT['RunnerJob'] = 'pyiron_contrib.atomistics.runner.job'
+JOB_CLASS_DICT['RunnerFit'] = 'pyiron_contrib.atomistics.runner.job'
 JOB_CLASS_DICT['MlipSelect'] = 'pyiron_contrib.atomistics.mlip.mlipselect'
 JOB_CLASS_DICT['Mlip'] = 'pyiron_contrib.atomistics.mlip.mlip'
 JOB_CLASS_DICT['LammpsMlip'] = 'pyiron_contrib.atomistics.mlip.lammps'

From fc63eaf028e0754d623c9e33093332c9e84de1c1 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 18 May 2022 22:04:07 +0200
Subject: [PATCH 199/434] fix spa inheritance

---
 pyiron_contrib/atomistics/atomicrex/general_input.py | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 5b6cb8bc6..ae7cbb2ff 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -649,14 +649,15 @@ def _to_xml_element(self):
         return algo
 
 
-class SpaMinimizer:
+class SpaMinimizer(DataContainer):
     """
     Global optimizer implemented in atomicrex.
     Should be used in combination with a local minimizer.
     See the atomicrex documentation for details.
     """
 
-    def __init__(self, spa_iterations, seed):
+    def __init__(self, spa_iterations, seed, *args, **kwargs):
+        super().__init__(table_name="fitting_algorithm", *args, **kwargs)
         self.spa_iterations = spa_iterations
         self.seed = seed
         self.local_minimizer = None
@@ -671,6 +672,8 @@ def _to_xml_element(self):
         spa.set("seed", f"{self.seed}")
         if self.local_minimizer is not None:
             spa.append(self.local_minimizer._to_xml_element())
+        else:
+            raise ValueError("Set a local minimizer for Spa")
         return spa
 
 

From 34dbbeaac1cc146897f2110314f7057dde8ccb2c Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 18 May 2022 22:09:32 +0200
Subject: [PATCH 200/434] add None defaults

---
 pyiron_contrib/atomistics/atomicrex/general_input.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index ae7cbb2ff..e152d6345 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -656,7 +656,7 @@ class SpaMinimizer(DataContainer):
     See the atomicrex documentation for details.
     """
 
-    def __init__(self, spa_iterations, seed, *args, **kwargs):
+    def __init__(self, spa_iterations=None, seed=None, *args, **kwargs):
         super().__init__(table_name="fitting_algorithm", *args, **kwargs)
         self.spa_iterations = spa_iterations
         self.seed = seed

From 17bce13b926bf578dbc94ac09882682090995481 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Thu, 19 May 2022 11:53:12 +0200
Subject: [PATCH 201/434] sketch of plotting interface in PotentiFit

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 56 +++++++++++++++++++-
 1 file changed, 54 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 03aa5a82c..f703083e9 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -5,9 +5,15 @@
 import abc
 
 import pandas as pd
+import matplotlib.pyplot as plt
+import numpy as np
 
 from pyiron_base import FlattenedStorage
-from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer, TrainingStorage
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import (
+    TrainingContainer,
+    TrainingStorage,
+)
+
 
 class PotentialFit(abc.ABC):
     """
@@ -80,7 +86,7 @@ def plot(self):
         """
         Plots correlation and (training) error histograms.
         """
-        raise NotImplementedError("Implementation of interface to TrainingPlots in subclass necessary")
+        return PotentialStandardPlots(self.training_data, self.predicted_data)
 
     @abc.abstractmethod
     def get_lammps_potential(self) -> pd.DataFrame:
@@ -92,3 +98,49 @@ def get_lammps_potential(self) -> pd.DataFrame:
             DataFrame: contains potential information to be used with a Lammps job.
         """
         pass
+
+
+def PotentialStandardPlots():
+    def __init__(self, training_data, predicted_data):
+        self.training_data = training_data
+        self.predicted_data = predicted_data
+
+    def energy_scatter_hist(self):
+        """
+        Plots correlation and (training) error histograms.
+        """
+        energy_train = self.training_data["energy"] / self.training_data["length"]
+        energy_pred = self.predicted_data["energy"] / self.predicted_data["length"]
+        plt.subplot(1, 2, 1)
+        plt.scatter(energy_train, energy_pred)
+        plt.xlabel("True Energy Per Atom [eV]")
+        plt.ylabel("Predicted Energy Per Atom [eV]")
+        plt.subplot(1, 2, 2)
+        plt.hist(energy_train - energy_pred)
+        plt.xlabel("Training Error [eV]")
+
+    def force_scatter_hist(self, axis=None):
+        """
+        Plots correlation and (training) error histograms.
+
+        Args:
+            axis (None, int): Whether to plot for an axis or norm
+
+        """
+        force_train = self.training_data["forces"]
+        force_pred = self.predicted_data["forces"]
+
+        if axis is None:
+            ft = np.linalg_norm(force_train, axis=1)
+            fp = np.linalg_norm(force_pred, axis=1)
+        else:
+            ft = force_train[:, axis]
+            fp = force_pred[:, axis]
+
+        plt.subplot(1, 2, 1)
+        plt.scatter(ft, fp)
+        plt.xlabel("True Forces [eV]")
+        plt.ylabel("Predicted Forces [eV/$\AA$]")
+        plt.subplot(1, 2, 2)
+        plt.hist(ft - fp)
+        plt.xlabel("Training Error [eV/$\AA$]")

From 43ae8d133ae398b261c3c84e0376865ab6b63c7f Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Thu, 19 May 2022 16:25:50 +0200
Subject: [PATCH 202/434] fixes

---
 pyiron_contrib/atomistics/atomicrex/base.py  | 10 +++++-----
 pyiron_contrib/atomistics/ml/potentialfit.py |  2 +-
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/base.py b/pyiron_contrib/atomistics/atomicrex/base.py
index 57f91a55e..947250dbd 100644
--- a/pyiron_contrib/atomistics/atomicrex/base.py
+++ b/pyiron_contrib/atomistics/atomicrex/base.py
@@ -17,7 +17,11 @@
 from pyiron_contrib.atomistics.atomicrex.output import Output
 from pyiron_contrib.atomistics.atomicrex.function_factory import FunctionFactory
 from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
-from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingContainer, TrainingStorage
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import (
+    TrainingContainer,
+    TrainingStorage,
+)
+
 
 class AtomicrexBase(GenericJob, PotentialFit):
     __version__ = "0.1.0"
@@ -252,7 +256,6 @@ def potential_as_pd_df(self):
         """
         return self.potential._potential_as_pd_df(job=self)
 
-
     #### PotentialFit methods
     def _add_training_data(self, container: TrainingContainer) -> None:
         self.structures.add_training_data(container)
@@ -273,9 +276,6 @@ def get_lammps_potential(self) -> pd.DataFrame:
         """
         return self.potential_as_pd_df()
 
-    @property
-    def plot(self):
-        return self.structures.plot
 
 class Factories:
     """
diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index f703083e9..f5e20640a 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -100,7 +100,7 @@ def get_lammps_potential(self) -> pd.DataFrame:
         pass
 
 
-def PotentialStandardPlots():
+class PotentialStandardPlots:
     def __init__(self, training_data, predicted_data):
         self.training_data = training_data
         self.predicted_data = predicted_data

From f8d0cd9c15eeecf33d7b9b1b7f5196bc5bc2e01d Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Thu, 19 May 2022 16:32:09 +0200
Subject: [PATCH 203/434] works

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index f5e20640a..02a215521 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -115,6 +115,7 @@ def energy_scatter_hist(self):
         plt.scatter(energy_train, energy_pred)
         plt.xlabel("True Energy Per Atom [eV]")
         plt.ylabel("Predicted Energy Per Atom [eV]")
+        plt.plot()
         plt.subplot(1, 2, 2)
         plt.hist(energy_train - energy_pred)
         plt.xlabel("Training Error [eV]")
@@ -131,8 +132,8 @@ def force_scatter_hist(self, axis=None):
         force_pred = self.predicted_data["forces"]
 
         if axis is None:
-            ft = np.linalg_norm(force_train, axis=1)
-            fp = np.linalg_norm(force_pred, axis=1)
+            ft = np.linalg.norm(force_train, axis=1)
+            fp = np.linalg.norm(force_pred, axis=1)
         else:
             ft = force_train[:, axis]
             fp = force_pred[:, axis]

From df8e2bda01acb686a42d745bd3ef49557dde09db Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Fri, 20 May 2022 15:58:06 +0200
Subject: [PATCH 204/434] WIP: first draft of Pacemaker2022

---
 pyiron_contrib/__init__.py                    |   2 +-
 .../atomistics/pacemaker/__init__.py          |   0
 pyiron_contrib/atomistics/pacemaker/job.py    | 259 ++++++++++++++++++
 3 files changed, 260 insertions(+), 1 deletion(-)
 create mode 100644 pyiron_contrib/atomistics/pacemaker/__init__.py
 create mode 100644 pyiron_contrib/atomistics/pacemaker/job.py

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index 11cb57a31..71715401f 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -44,7 +44,7 @@
 JOB_CLASS_DICT['Atomicrex'] = 'pyiron_contrib.atomistics.atomicrex.atomicrex_job'
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
-
+JOB_CLASS_DICT['Pacemaker2022'] = 'pyiron_contrib.atomistics.pacemaker.job'
 
 from ._version import get_versions
 
diff --git a/pyiron_contrib/atomistics/pacemaker/__init__.py b/pyiron_contrib/atomistics/pacemaker/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/pyiron_contrib/atomistics/pacemaker/job.py b/pyiron_contrib/atomistics/pacemaker/job.py
new file mode 100644
index 000000000..93302c0f2
--- /dev/null
+++ b/pyiron_contrib/atomistics/pacemaker/job.py
@@ -0,0 +1,259 @@
+# coding: utf-8
+# Copyright (c) ICAMS, Ruhr University Bochum, 2022
+
+## Executable required: $pyiron/resources/pacemaker/bin/run_pacemaker_tf_cpu.sh AND  run_pacemaker_tf.sh
+
+
+import logging
+import numpy as np
+import os
+import pandas as pd
+import re
+import ruamel.yaml as yaml
+
+from shutil import copyfile
+
+from pyiron_base import GenericJob, GenericParameters, state, Executable, FlattenedStorage
+
+from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingStorage, TrainingContainer
+from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
+
+s = state.settings
+
+# set loggers
+loggers = [logging.getLogger(name) for name in logging.root.manager.loggerDict]
+for logger in loggers:
+    logger.setLevel(logging.WARNING)
+
+
+#TODO: maybe need better name
+class Pacemaker2022(GenericJob, PotentialFit):
+
+    def __init__(self, project, job_name):
+        super().__init__(project, job_name)
+        self.__name__ = "Pacemaker2022"
+        self.__version__ = "0.2"
+
+        self._job_dict = {}
+
+        self.input = GenericParameters(table_name="input")
+        self.input['cutoff'] = 7.
+        self.input['metadata'] = {'comment': 'pyiron-generated fitting job'}
+        self.input['data'] = {}  # data_config
+        self.input['potential'] = {}  # potential_config
+        self.input['fit'] = {}  # fit_config
+        self.input['backend'] = {'evaluator': 'tensorpot'}  # backend_config
+
+        self.structure_data = None
+
+        # self.executable = "pacemaker input.yaml -l log.txt"
+        self._executable = None
+        self._executable_activate()
+
+        state.publications.add(self.publication)
+
+    @property
+    def publication(self):
+        return {
+            "pacemaker": [
+                {
+                    "title": "Efficient parametrization of the atomic cluster expansion",
+                    "journal": "Physical Review Materials",
+                    "volume": "6",
+                    "number": "1",
+                    "year": "2022",
+                    "doi": "10.1103/PhysRevMaterials.6.013804",
+                    "url": "https://doi.org/10.1103/PhysRevMaterials.6.013804",
+                    "author": ["Anton Bochkarev", "Yury Lysogorskiy", "Sarath Menon", "Minaam Qamar", "Matous Mrovec",
+                               "Ralf Drautz"],
+                },
+
+                {
+                    "title": "Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon",
+                    "journal": "npj Computational Materials",
+                    "volume": "7",
+                    "number": "1",
+                    "year": "2021",
+                    "doi": "10.1038/s41524-021-00559-9",
+                    "url": "https://doi.org/10.1038/s41524-021-00559-9",
+                    "author": ["Yury Lysogorskiy", "Cas van der Oord", "Anton Bochkarev", "Sarath Menon",
+                               "Matteo Rinaldi",
+                               "Thomas Hammerschmidt", "Matous Mrovec", "Aidan Thompson", "Gábor Csányi",
+                               "Christoph Ortner",
+                               "Ralf Drautz"],
+                },
+                {
+                    "title": "Atomic cluster expansion for accurate and transferable interatomic potentials",
+                    "journal": "Physical Review B",
+                    "volume": "99",
+                    "year": "2019",
+                    "doi": "10.1103/PhysRevB.99.014104",
+                    "url": "https://doi.org/10.1103/PhysRevB.99.014104",
+                    "author": ["Ralf Drautz"],
+                },
+            ]
+        }
+
+    # TODO: rewrite?
+    def _save_structure_dataframe_pckl_gzip(self, df):
+        df.rename(columns={"number_of_atoms": "NUMBER_OF_ATOMS",
+                           "energy": "energy_corrected",
+                           "atoms": "ase_atoms"}, inplace=True)
+        df["NUMBER_OF_ATOMS"] = df["NUMBER_OF_ATOMS"].astype(int)
+        if "pbc" not in df.columns:
+            df["pbc"] = df["ase_atoms"].map(lambda atoms: np.all(atoms.pbc))
+
+        data_file_name = os.path.join(self.working_directory, "df_fit.pckl.gzip")
+        logging.info("Saving training structures dataframe into {} with pickle protocol = 4, compression = gzip".format(
+            data_file_name))
+        df.to_pickle(data_file_name, compression="gzip", protocol=4)
+        return data_file_name
+
+    def write_input(self):
+        # prepare datafile
+        if self.structure_data is None:
+            raise ValueError(
+                "`structure_data` is none, but should be pd.DataFrame, TrainingContainer or valid pickle.gzip filename")
+        if isinstance(self.structure_data, pd.DataFrame):
+            logging.info("structure_data is pandas.DataFrame")
+            data_file_name = self._save_structure_dataframe_pckl_gzip(self.structure_data)
+            self.input["data"] = {"filename": data_file_name}
+        elif isinstance(self.structure_data, str):  # filename
+            if os.path.isfile(self.structure_data):
+                logging.info("structure_data is valid file path")
+                self.input["data"] = {"filename": self.structure_data}
+            else:
+                raise ValueError("Provided structure_data filename ({}) doesn't exists".format(self.structure_data))
+        elif hasattr(self.structure_data, "get_pandas"):  # duck-typing check for TrainingContainer
+            logging.info("structure_data is TrainingContainer")
+            df = self.structure_data.to_pandas()
+            data_file_name = self._save_structure_dataframe_pckl_gzip(df)
+            self.input["data"] = {"filename": data_file_name}
+        elif self._training_ids:
+            logging.info("structure_data is from another pyiron jobs")
+
+        metadata_dict = self.input["metadata"]
+        metadata_dict["pyiron_job_id"] = str(self.job_id)
+
+        input_yaml_dict = {
+            "cutoff": self.input["cutoff"],
+            "metadata": metadata_dict,
+            'potential': self.input['potential'],
+            'data': self.input["data"],
+            'fit': self.input["fit"],
+            'backend': self.input["backend"],
+        }
+
+        if isinstance(self.input["potential"], str):
+            pot_file_name = self.input["potential"]
+            if os.path.isfile(pot_file_name):
+                logging.info("Input potential is filename")
+                pot_basename = os.path.basename(pot_file_name)
+                copyfile(pot_file_name, os.path.join(self.working_directory, pot_basename))
+                input_yaml_dict['potential'] = pot_basename
+            else:
+                raise ValueError("Provided potential filename ({}) doesn't exists".format(self.input["potential"]))
+
+        with open(os.path.join(self.working_directory, "input.yaml"), "w") as f:
+            yaml.dump(input_yaml_dict, f)
+
+
+    def _analyse_log(self, logfile="metrics.txt"):
+        metrics_filename = os.path.join(self.working_directory, logfile)
+
+        metrics_df = pd.read_csv(metrics_filename, sep="\s+")
+        res_dict = metrics_df.to_dict(orient="list")
+        return res_dict
+
+    def collect_output(self):
+        final_potential_filename_yaml = self.get_final_potential_filename()
+        with open(final_potential_filename_yaml, "r") as f:
+            yaml_lines = f.readlines()
+        final_potential_yaml_string = "".join(yaml_lines)
+
+        final_potential_filename_yace = self.get_final_potential_filename_ace()
+        # os.system("pace_yaml2yace {}".format(final_potential_filename_yaml))
+
+        with open(self.get_final_potential_filename_ace(), "r") as f:
+            ace_lines = f.readlines()
+        final_potential_yace_string = "".join(ace_lines)
+
+        with open(self.get_final_potential_filename_ace(), "r") as f:
+            yace_data = yaml.safe_load(f)
+
+        elements_name = yace_data["elements"]
+
+        with self.project_hdf5.open("output/potential") as h5out:
+            h5out["yaml"] = final_potential_yaml_string
+            h5out["yace"] = final_potential_yace_string
+            h5out["elements_name"] = elements_name
+
+        log_res_dict = self._analyse_log()
+
+        with self.project_hdf5.open("output/log") as h5out:
+            for key, arr in log_res_dict.items():
+                h5out[key] = arr
+
+    def get_lammps_potential(self):
+        elements_name = self["output/potential/elements_name"]
+        elem = " ".join(elements_name)
+        pot_file_name = self.get_final_potential_filename_ace()
+        pot_dict = {
+            'Config': [["pair_style pace\n", "pair_coeff  * * {} {}\n".format(pot_file_name, elem)]],
+            'Filename': [""],
+            'Model': ["ACE"],
+            'Name': [self.job_name],
+            'Species': [elements_name]
+        }
+
+        ace_potential = pd.DataFrame(pot_dict)
+
+        return ace_potential
+
+    def to_hdf(self, hdf=None, group_name=None):
+        super().to_hdf(
+            hdf=hdf,
+            group_name=group_name
+        )
+        with self.project_hdf5.open("input") as h5in:
+            self.input.to_hdf(h5in)
+
+    def from_hdf(self, hdf=None, group_name=None):
+        super().from_hdf(
+            hdf=hdf,
+            group_name=group_name
+        )
+        with self.project_hdf5.open("input") as h5in:
+            self.input.from_hdf(h5in)
+
+    def get_final_potential_filename(self):
+        return os.path.join(self.working_directory, "output_potential.yaml")
+
+    def get_final_potential_filename_ace(self):
+        return os.path.join(self.working_directory, "output_potential.yace")
+
+    def get_current_potential_filename(self):
+        return os.path.join(self.working_directory, "interim_potential_0.yaml")
+
+    # To link to the executable from the notebook
+    def _executable_activate(self, enforce=False):
+        if self._executable is None or enforce:
+            self._executable = Executable(
+                codename="pacemaker", module="pacemaker", path_binary_codes=state.settings.resource_paths
+            )
+
+    def _add_training_data(self, container: TrainingContainer) -> None:
+        self.add_job_to_fitting(container.id, 0, container.number_of_structures - 1, 1)
+
+    def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_step_delta=10):
+        if time_step_end == -1:
+            time_step_end = np.shape(self.project.inspect(int(job_id))['output/generic/cells'])[0] - 1
+        self._job_dict[job_id] = {'time_step_start': time_step_start,
+                                  'time_step_end': time_step_end,
+                                  'time_step_delta': time_step_delta}
+
+    def _get_training_data(self) -> TrainingStorage:
+        raise NotImplementedError()
+
+    def _get_predicted_data(self) -> FlattenedStorage:
+        raise NotImplementedError()

From 53ba58cf83b7e82d1cf7080bbaacdab17fa2ef65 Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Fri, 20 May 2022 16:04:04 +0200
Subject: [PATCH 205/434] WIP:  elif self._job_dict: raise
 NotImplementedError()

---
 pyiron_contrib/atomistics/pacemaker/job.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/pacemaker/job.py b/pyiron_contrib/atomistics/pacemaker/job.py
index 93302c0f2..74c08958e 100644
--- a/pyiron_contrib/atomistics/pacemaker/job.py
+++ b/pyiron_contrib/atomistics/pacemaker/job.py
@@ -129,8 +129,8 @@ def write_input(self):
             df = self.structure_data.to_pandas()
             data_file_name = self._save_structure_dataframe_pckl_gzip(df)
             self.input["data"] = {"filename": data_file_name}
-        elif self._training_ids:
-            logging.info("structure_data is from another pyiron jobs")
+        elif self._job_dict:
+            raise NotImplementedError()
 
         metadata_dict = self.input["metadata"]
         metadata_dict["pyiron_job_id"] = str(self.job_id)

From 86f4cc8e6ecba8a119241e280e1230b5feacb883 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 22 May 2022 09:20:03 +0200
Subject: [PATCH 206/434] spa name

---
 pyiron_contrib/atomistics/atomicrex/general_input.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index e152d6345..812b8390b 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -661,6 +661,10 @@ def __init__(self, spa_iterations=None, seed=None, *args, **kwargs):
         self.spa_iterations = spa_iterations
         self.seed = seed
         self.local_minimizer = None
+    
+    @property
+    def name(self):
+        return "spa"
 
     def _to_xml_element(self):
         """Internal function.

From 6f4e62372eba85d5c2a168b62aa1b595df84b525 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sun, 22 May 2022 09:30:55 +0200
Subject: [PATCH 207/434] spa max iter

---
 pyiron_contrib/atomistics/atomicrex/general_input.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 812b8390b..0b679fcf2 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -656,9 +656,9 @@ class SpaMinimizer(DataContainer):
     See the atomicrex documentation for details.
     """
 
-    def __init__(self, spa_iterations=None, seed=None, *args, **kwargs):
+    def __init__(self, max_iter=None, seed=None, *args, **kwargs):
         super().__init__(table_name="fitting_algorithm", *args, **kwargs)
-        self.spa_iterations = spa_iterations
+        self.max_iter = max_iter
         self.seed = seed
         self.local_minimizer = None
     
@@ -672,7 +672,7 @@ def _to_xml_element(self):
         and returns it
         """
         spa = ET.Element("spa")
-        spa.set("max-iter", f"{self.spa_iterations}")
+        spa.set("max-iter", f"{self.max_iter}")
         spa.set("seed", f"{self.seed}")
         if self.local_minimizer is not None:
             spa.append(self.local_minimizer._to_xml_element())

From 26dc1841bedc5924fbc04a9d43cbb8b7892f2c2c Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 23 May 2022 11:06:18 +0000
Subject: [PATCH 208/434] Bump boto3 from 1.23.0 to 1.23.5

Bumps [boto3](https://github.com/boto/boto3) from 1.23.0 to 1.23.5.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.23.0...1.23.5)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index b331da11e..2a3124399 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.23.0', 
+            'boto3==1.23.5', 
             'moto==3.1.9'
         ],
     },

From f006ad5dc4cda8a6886a440370e92c2d77cb5795 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 23 May 2022 11:06:26 +0000
Subject: [PATCH 209/434] Bump scipy from 1.8.0 to 1.8.1

Bumps [scipy](https://github.com/scipy/scipy) from 1.8.0 to 1.8.1.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](https://github.com/scipy/scipy/compare/v1.8.0...v1.8.1)

---
updated-dependencies:
- dependency-name: scipy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index b331da11e..0b101e5e1 100644
--- a/setup.py
+++ b/setup.py
@@ -34,7 +34,7 @@
         'matplotlib==3.5.2',
         'numpy==1.22.3',
         'pyiron_base==0.5.12',
-        'scipy==1.8.0',
+        'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'
     ],

From ee56c6fa4f2c0ab96be70cb1405b52bb6d192dad Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 23 May 2022 11:06:32 +0000
Subject: [PATCH 210/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 5b3102d49..74b431e60 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.23.0
+- boto3 =1.23.5
 - moto =3.1.9

From b292b51c795ce0fa70f9abd5c003d3175ac300f0 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 23 May 2022 11:06:44 +0000
Subject: [PATCH 211/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 5b3102d49..a80688484 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -10,7 +10,7 @@ dependencies:
 - pyiron_base =0.5.12
 - pyiron_atomistics =0.2.45
 - pyparsing =3.0.9
-- scipy =1.8.0
+- scipy =1.8.1
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1

From a4389ad6eb3b2c8c27a3cb00f3345563f8800bcb Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 24 May 2022 09:21:03 +0200
Subject: [PATCH 212/434] Add stress and force arrays back to TrainingStorage.

---
 .../atomistics/atomistics/job/trainingcontainer.py           | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 3ab955618..106a986ba 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -499,6 +499,11 @@ class TrainingStorage(StructureStorage):
     def __init__(self):
         super().__init__()
         self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
+        self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
+                       fill=np.nan)
+        # save stress in voigt notation
+        self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
+                       fill=np.nan)
         self._table_cache = None
         self.to_pandas()
 

From c7e6a1e0c72471c6e5628824c5bed700ea2d7350 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 24 May 2022 09:21:47 +0200
Subject: [PATCH 213/434] Bugfix: deepcopy the default parameters so the
 template does not change.

---
 pyiron_contrib/atomistics/runner/job.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index 2817190a2..c7084490b 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -17,6 +17,7 @@
 """
 
 from typing import Optional, List
+from copy import deepcopy
 
 import numpy as np
 import pandas as pd
@@ -47,9 +48,9 @@
 __email__ = 'alexander.knoll@chemie.uni-goettingen.de'
 __copyright__ = 'Copyright 2022, Georg-August-Universität Göttingen - Behler '\
                 'Group'
-__version__ = '0.1.0'
+__version__ = '0.1.1'
 __status__ = 'development'
-__date__ = 'May 11, 2022'
+__date__ = 'May 17, 2022'
 
 
 class RunnerFit(GenericJob, HasStorage, PotentialFit):
@@ -161,7 +162,8 @@ def __init__(self, project: Project, job_name: str) -> None:
 
         # Create a group for storing the RuNNer configuration parameters.
         self.storage.input.create_group('parameters')
-        self.storage.input.parameters.update(DEFAULT_PARAMETERS)
+
+        self.storage.input.parameters.update(deepcopy(DEFAULT_PARAMETERS))
 
         # Store training data (structures, energies, ...) in a separate node.
         self.storage.input.training_data = TrainingStorage()

From 81552b55d5e202e7f1a64ebaa2aaa8e9a5d6acc4 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Tue, 24 May 2022 09:22:20 +0200
Subject: [PATCH 214/434] MAINT: make comment more descriptive.

---
 pyiron_contrib/atomistics/runner/job.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index c7084490b..a195b71f9 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -348,7 +348,8 @@ def _add_training_data(self, container: TrainingContainer) -> None:
         arrays = container.to_dict()
         arraynames = arrays.keys()
 
-        # Iterate over the structures by zipping the dictionary values together.
+        # Iterate over the structures by zipping, i.e. transposing the
+        # dictionary values.
         for properties in zip(*arrays.values()):
             zipped = dict(zip(arraynames, properties))
             self.storage.input.training_data.add_structure(**zipped)

From 42fbbd2d51d653660fcf611b113a33cee6510d5f Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <63864024+Leimeroth@users.noreply.github.com>
Date: Tue, 24 May 2022 13:31:19 +0200
Subject: [PATCH 215/434] Update pyiron_contrib/atomistics/ml/potentialfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 02a215521..40fab38c9 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -100,7 +100,7 @@ def get_lammps_potential(self) -> pd.DataFrame:
         pass
 
 
-class PotentialStandardPlots:
+class PotentialPlots:
     def __init__(self, training_data, predicted_data):
         self.training_data = training_data
         self.predicted_data = predicted_data

From bdffce88707fd25fe03de47d7ea4c2936ca517f2 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <63864024+Leimeroth@users.noreply.github.com>
Date: Tue, 24 May 2022 13:31:29 +0200
Subject: [PATCH 216/434] Update pyiron_contrib/atomistics/ml/potentialfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 40fab38c9..56d42fac3 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -105,7 +105,7 @@ def __init__(self, training_data, predicted_data):
         self.training_data = training_data
         self.predicted_data = predicted_data
 
-    def energy_scatter_hist(self):
+    def energy_scatter_histogram(self):
         """
         Plots correlation and (training) error histograms.
         """

From a0ae3c9a2ae94ac110adf7f02802b79c96a90b7e Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <63864024+Leimeroth@users.noreply.github.com>
Date: Tue, 24 May 2022 13:32:05 +0200
Subject: [PATCH 217/434] Update pyiron_contrib/atomistics/ml/potentialfit.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 56d42fac3..e86cbd71f 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -120,7 +120,7 @@ def energy_scatter_histogram(self):
         plt.hist(energy_train - energy_pred)
         plt.xlabel("Training Error [eV]")
 
-    def force_scatter_hist(self, axis=None):
+    def force_scatter_histogram(self, axis=None):
         """
         Plots correlation and (training) error histograms.
 

From f19f475da5e15ff33589e4ba7c0251d388f14a44 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 24 May 2022 13:49:49 +0200
Subject: [PATCH 218/434] auto set atom_types

---
 pyiron_contrib/atomistics/atomicrex/base.py   |  2 +-
 .../atomistics/atomicrex/general_input.py     | 31 +++++++++++--------
 2 files changed, 19 insertions(+), 14 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/base.py b/pyiron_contrib/atomistics/atomicrex/base.py
index 947250dbd..ef973cd5a 100644
--- a/pyiron_contrib/atomistics/atomicrex/base.py
+++ b/pyiron_contrib/atomistics/atomicrex/base.py
@@ -216,7 +216,7 @@ def write_input(self, directory=None):
         """
         if directory is None:
             directory = self.working_directory
-        self.input._write_xml_file(directory=directory)
+        self.input._write_xml_file(directory=directory, job=self)
         self.potential.write_xml_file(directory=directory)
         self.structures.write_xml_file(directory=directory)
 
diff --git a/pyiron_contrib/atomistics/atomicrex/general_input.py b/pyiron_contrib/atomistics/atomicrex/general_input.py
index 0b679fcf2..e0d3a8880 100644
--- a/pyiron_contrib/atomistics/atomicrex/general_input.py
+++ b/pyiron_contrib/atomistics/atomicrex/general_input.py
@@ -51,31 +51,36 @@ def __init__(
         self.output_file = "atomicrex.out"
         self.parameter_constraints = ParameterConstraints()
 
-    def _write_xml_file(self, directory):
+    def _write_xml_file(self, directory, job=None):
         """Internal function.
         Write the main input xml file in a directory.
 
         Args:
             directory (str): Working directory
         """
-        job = ET.Element("job")
+        root = ET.Element("job")
 
-        output_file = ET.SubElement(job, "output-file")
+        output_file = ET.SubElement(root, "output-file")
         output_file.text = self.output_file
 
-        name = ET.SubElement(job, "name")
+        name = ET.SubElement(root, "name")
         name.text = self.name
 
-        verbosity = ET.SubElement(job, "verbosity")
+        verbosity = ET.SubElement(root, "verbosity")
         verbosity.text = self.verbosity
 
         if self.validate_potentials:
-            validate_potentials = ET.SubElement(job, "validate-potentials")
+            validate_potentials = ET.SubElement(root, "validate-potentials")
 
-        real_precision = ET.SubElement(job, "real-precision")
+        real_precision = ET.SubElement(root, "real-precision")
         real_precision.text = f"{self.real_precision}"
 
-        atom_types = ET.SubElement(job, "atom-types")
+        atom_types = ET.SubElement(root, "atom-types")
+        if len(self.atom_types) == 0:
+            eles = job.structures._structures.get_elements()
+            for ele in eles:
+                self.atom_types[ele] = None
+
         for k, v in self.atom_types.items():
             species = ET.SubElement(atom_types, "species")
             species.text = k
@@ -89,7 +94,7 @@ def _write_xml_file(self, directory):
             species.set("atomic-number", f"{index}")
 
         if not isinstance(self.fit_algorithm, ScipyAlgorithm):
-            fitting = ET.SubElement(job, "fitting")
+            fitting = ET.SubElement(root, "fitting")
             if self.enable_fitting:
                 fitting.set("enabled", "true")
             else:
@@ -97,21 +102,21 @@ def _write_xml_file(self, directory):
             fitting.set("output-interval", f"{self.output_interval}")
             fitting.append(self.fit_algorithm._to_xml_element())
 
-        potentials = ET.SubElement(job, "potentials")
+        potentials = ET.SubElement(root, "potentials")
         include = ET.SubElement(potentials, "xi:include")
         include.set("href", "potential.xml")
         include.set("xmlns:xi", "http://www.w3.org/2003/XInclude")
 
-        structures = ET.SubElement(job, "structures")
+        structures = ET.SubElement(root, "structures")
         include = ET.SubElement(structures, "xi:include")
         include.set("href", "structures.xml")
         include.set("xmlns:xi", "http://www.w3.org/2003/XInclude")
 
         if len(self.parameter_constraints) > 0:
-            job.append(self.parameter_constraints._to_xml_element())
+            root.append(self.parameter_constraints._to_xml_element())
 
         file_name = posixpath.join(directory, "main.xml")
-        write_pretty_xml(job, file_name)
+        write_pretty_xml(root, file_name)
 
 
 class AtomTypes(DataContainer):

From 292e3294cd93c7c9c7f0d63151267b44b86e24c9 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 24 May 2022 14:32:02 +0200
Subject: [PATCH 219/434] naming

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index e86cbd71f..3e05673c1 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -86,7 +86,7 @@ def plot(self):
         """
         Plots correlation and (training) error histograms.
         """
-        return PotentialStandardPlots(self.training_data, self.predicted_data)
+        return PotentialPlots(self.training_data, self.predicted_data)
 
     @abc.abstractmethod
     def get_lammps_potential(self) -> pd.DataFrame:

From d7ad8efc89af82727ce1b2158ab6a31d776de869 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Tue, 24 May 2022 15:29:05 +0200
Subject: [PATCH 220/434] fix add structure

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 5a5a03254..fc6c71b58 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -98,7 +98,7 @@ def add_structure(self, structure, energy, forces=None, stress=None, name=None,
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        self._container.add_structure(structure, energy, identifier=None, forces=None, stress=None, **arrays)
+        self._container.add_structure(structure, energy, name=name, forces=forces, stress=stress, **arrays)
 
     def include_dataset(self, dataset):
         """

From b89fe5d519d7eeaa2ad7fffb2e4cfd8249b27d40 Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Tue, 24 May 2022 17:04:19 +0200
Subject: [PATCH 221/434] Pacemaker job:  - add elements and cutoff properties 
 - set default self.input  - rewrite _save_structure_dataframe_pckl_gzip  -
 write_input: if _train_job_id_list is non empty, after adding
 job.add_training_data(training_container), then compose training dataframe
 using 'job.create_training_dataframe'  - automatically determine the list of
 elements if self.structure_data is pd.DataFrame  - implement
 _get_training_data and  _get_predicted_data

---
 pyiron_contrib/atomistics/pacemaker/job.py | 177 ++++++++++++++++-----
 1 file changed, 140 insertions(+), 37 deletions(-)

diff --git a/pyiron_contrib/atomistics/pacemaker/job.py b/pyiron_contrib/atomistics/pacemaker/job.py
index 74c08958e..66add2877 100644
--- a/pyiron_contrib/atomistics/pacemaker/job.py
+++ b/pyiron_contrib/atomistics/pacemaker/job.py
@@ -3,12 +3,12 @@
 
 ## Executable required: $pyiron/resources/pacemaker/bin/run_pacemaker_tf_cpu.sh AND  run_pacemaker_tf.sh
 
-
 import logging
+from typing import List
+
 import numpy as np
 import os
 import pandas as pd
-import re
 import ruamel.yaml as yaml
 
 from shutil import copyfile
@@ -18,6 +18,9 @@
 from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingStorage, TrainingContainer
 from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
 
+from pyiron_atomistics.atomistics.structure.atoms import Atoms as pyironAtoms
+from ase.atoms import Atoms as aseAtoms
+
 s = state.settings
 
 # set loggers
@@ -26,7 +29,7 @@
     logger.setLevel(logging.WARNING)
 
 
-#TODO: maybe need better name
+# TODO: maybe need better rename to Pacemaker
 class Pacemaker2022(GenericJob, PotentialFit):
 
     def __init__(self, project, job_name):
@@ -34,24 +37,79 @@ def __init__(self, project, job_name):
         self.__name__ = "Pacemaker2022"
         self.__version__ = "0.2"
 
-        self._job_dict = {}
+        self._train_job_id_list = []
 
         self.input = GenericParameters(table_name="input")
-        self.input['cutoff'] = 7.
+        self._cutoff = 7.0
+        self.input['cutoff'] = self._cutoff
         self.input['metadata'] = {'comment': 'pyiron-generated fitting job'}
-        self.input['data'] = {}  # data_config
-        self.input['potential'] = {}  # potential_config
-        self.input['fit'] = {}  # fit_config
-        self.input['backend'] = {'evaluator': 'tensorpot'}  # backend_config
 
-        self.structure_data = None
+        # data_config
+        self.input['data'] = {}
+        # potential_config
+        self.input['potential'] = {
+            "elements": [],
+            "bonds": {
+                "ALL": {
+                    "radbase": "SBessel",
+                    "rcut": self._cutoff,
+                    "dcut": 0.01,
+                    "radparameters": [5.25]
+                }
+            },
+
+            "embeddings": {
+                "ALL": {
+                    "fs_parameters": [1, 1, 1, 0.5],
+                    "ndensity": 2,
+                    "npot": "FinnisSinclairShiftedScaled"
+                }
+            },
+
+            "functions": {
+                "ALL": {
+                    "nradmax_by_orders": [15, 3, 2, 1],
+                    "lmax_by_orders": [0, 3, 2, 1],
+                }
+            }
+        }
+
+        # fit_config
+        self.input['fit'] = {
+            "loss": {"L1_coeffs": 1e-8, "L2_coeffs": 1e-8, "kappa": 0.3, "w0_rad": 0,
+                     "w1_rad": 0, "w2_rad": 0},
+            "maxiter": 1000,
+            "optimizer": "BFGS",
+            "fit_cycles": 1
+        }
+        self.input['backend'] = {"batch_size": 100,
+                                 "display_step": 50,
+                                 "evaluator": "tensorpot"}  # backend_config
 
-        # self.executable = "pacemaker input.yaml -l log.txt"
+        self.structure_data = None
         self._executable = None
         self._executable_activate()
 
         state.publications.add(self.publication)
 
+    @property
+    def elements(self):
+        return self.input["potential"].get("elements")
+
+    @elements.setter
+    def elements(self, val):
+        self.input["potential"]["elements"] = val
+
+    @property
+    def cutoff(self):
+        return self._cutoff
+
+    @cutoff.setter
+    def cutoff(self, val):
+        self._cutoff = val
+        self.input["cutoff"] = self._cutoff
+        self.input["potential"]["bonds"]["ALL"]["rcut"] = self._cutoff
+
     @property
     def publication(self):
         return {
@@ -94,12 +152,31 @@ def publication(self):
             ]
         }
 
-    # TODO: rewrite?
     def _save_structure_dataframe_pckl_gzip(self, df):
-        df.rename(columns={"number_of_atoms": "NUMBER_OF_ATOMS",
-                           "energy": "energy_corrected",
-                           "atoms": "ase_atoms"}, inplace=True)
+
+        if "NUMBER_OF_ATOMS" not in df.columns and "number_of_atoms" in df.columns:
+            df.rename(columns={"number_of_atoms": "NUMBER_OF_ATOMS"}, inplace=True)
         df["NUMBER_OF_ATOMS"] = df["NUMBER_OF_ATOMS"].astype(int)
+
+        # TODO: reference energy subtraction ?
+        if "energy_corrected" not in df.columns and "energy" in df.columns:
+            df.rename(columns={"energy": "energy_corrected"}, inplace=True)
+
+        if "atoms" in df.columns:
+            # check if this is pyironAtoms  -> aseAtoms
+            at = df.iloc[0]["atoms"]
+            if isinstance(at, pyironAtoms):
+                df["ase_atoms"] = df["atoms"].map(lambda s: s.to_ase())
+                df.drop(columns=["atoms"], inplace=True)
+            else:
+                assert isinstance(at, aseAtoms), "'atoms' column is not a valid ASE Atoms object"
+                df.rename(columns={"atoms": "ase_atom"}, inplace=True)
+        elif "ase_atoms" not in df.columns:
+            raise ValueError("DataFrame should contain 'atoms' (pyiron Atoms) or 'ase_atoms' (ASE atoms) columns")
+
+        if "stress" in df.columns:
+            df.drop(columns=["stress"], inplace=True)
+
         if "pbc" not in df.columns:
             df["pbc"] = df["ase_atoms"].map(lambda atoms: np.all(atoms.pbc))
 
@@ -111,13 +188,20 @@ def _save_structure_dataframe_pckl_gzip(self, df):
 
     def write_input(self):
         # prepare datafile
-        if self.structure_data is None:
-            raise ValueError(
-                "`structure_data` is none, but should be pd.DataFrame, TrainingContainer or valid pickle.gzip filename")
+        if self._train_job_id_list and self.structure_data is None:
+            train_df = self.create_training_dataframe(self._train_job_id_list)
+            self.structure_data = train_df
+
         if isinstance(self.structure_data, pd.DataFrame):
             logging.info("structure_data is pandas.DataFrame")
             data_file_name = self._save_structure_dataframe_pckl_gzip(self.structure_data)
             self.input["data"] = {"filename": data_file_name}
+            elements_set = set()
+            for at in self.structure_data["ase_atoms"]:
+                elements_set.update(at.get_chemical_symbols())
+            elements = sorted(elements_set)
+            print("Set automatically determined list of elements: {}".format(elements))
+            self.elements = elements
         elif isinstance(self.structure_data, str):  # filename
             if os.path.isfile(self.structure_data):
                 logging.info("structure_data is valid file path")
@@ -129,8 +213,9 @@ def write_input(self):
             df = self.structure_data.to_pandas()
             data_file_name = self._save_structure_dataframe_pckl_gzip(df)
             self.input["data"] = {"filename": data_file_name}
-        elif self._job_dict:
-            raise NotImplementedError()
+        elif self.structure_data is None:
+            raise ValueError(
+                "`structure_data` is none, but should be pd.DataFrame, TrainingContainer or valid pickle.gzip filename")
 
         metadata_dict = self.input["metadata"]
         metadata_dict["pyiron_job_id"] = str(self.job_id)
@@ -138,9 +223,9 @@ def write_input(self):
         input_yaml_dict = {
             "cutoff": self.input["cutoff"],
             "metadata": metadata_dict,
-            'potential': self.input['potential'],
-            'data': self.input["data"],
-            'fit': self.input["fit"],
+            "potential": self.input["potential"],
+            "data": self.input["data"],
+            "fit": self.input["fit"],
             'backend': self.input["backend"],
         }
 
@@ -157,7 +242,6 @@ def write_input(self):
         with open(os.path.join(self.working_directory, "input.yaml"), "w") as f:
             yaml.dump(input_yaml_dict, f)
 
-
     def _analyse_log(self, logfile="metrics.txt"):
         metrics_filename = os.path.join(self.working_directory, logfile)
 
@@ -171,8 +255,6 @@ def collect_output(self):
             yaml_lines = f.readlines()
         final_potential_yaml_string = "".join(yaml_lines)
 
-        final_potential_filename_yace = self.get_final_potential_filename_ace()
-        # os.system("pace_yaml2yace {}".format(final_potential_filename_yaml))
 
         with open(self.get_final_potential_filename_ace(), "r") as f:
             ace_lines = f.readlines()
@@ -236,24 +318,45 @@ def get_current_potential_filename(self):
         return os.path.join(self.working_directory, "interim_potential_0.yaml")
 
     # To link to the executable from the notebook
-    def _executable_activate(self, enforce=False):
+    def _executable_activate(self, enforce=False, codename="pacemaker"):
         if self._executable is None or enforce:
             self._executable = Executable(
-                codename="pacemaker", module="pacemaker", path_binary_codes=state.settings.resource_paths
+                codename=codename, module="pacemaker", path_binary_codes=state.settings.resource_paths
             )
 
     def _add_training_data(self, container: TrainingContainer) -> None:
-        self.add_job_to_fitting(container.id, 0, container.number_of_structures - 1, 1)
+        self.add_job_to_fitting(container.id)
 
-    def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_step_delta=10):
-        if time_step_end == -1:
-            time_step_end = np.shape(self.project.inspect(int(job_id))['output/generic/cells'])[0] - 1
-        self._job_dict[job_id] = {'time_step_start': time_step_start,
-                                  'time_step_end': time_step_end,
-                                  'time_step_delta': time_step_delta}
+    def add_job_to_fitting(self, job_id, *args, **kwargs):
+        self._train_job_id_list.append(job_id)
 
     def _get_training_data(self) -> TrainingStorage:
-        raise NotImplementedError()
+        # TODO: convert to TrainingStorage ?
+        fname = os.path.join(self.working_directory, "fitting_data_info.pckl.gzip")
+        df = pd.read_pickle(fname, compression="gzip")
+        return df
 
     def _get_predicted_data(self) -> FlattenedStorage:
-        raise NotImplementedError()
+        # TODO: convert to FlattenedStorage ?
+        fname = os.path.join(self.working_directory, "train_pred.pckl.gzip")
+        df = pd.read_pickle(fname, compression="gzip")
+        return df
+
+    # copied/adapted from mlip.py
+    def create_training_dataframe(self, _train_job_id_list: List = None) -> pd.DataFrame:
+        if _train_job_id_list is None:
+            _train_job_id_list = self._train_job_id_list
+        df_list = []
+        for job_id in _train_job_id_list:
+            ham = self.project.inspect(job_id)
+            if ham.__name__ == "TrainingContainer":
+                job = ham.to_object()
+                data_df = job.to_pandas()
+                df_list.append(data_df)
+            else:
+                raise NotImplementedError("Currently only TrainingContainer is supported")
+
+        total_training_df = pd.concat(df_list, axis=0)
+        total_training_df.reset_index(drop=True, inplace=True)
+
+        return total_training_df

From 37f85d985767466899da9a602527b7dc4827243f Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Tue, 24 May 2022 17:12:15 +0200
Subject: [PATCH 222/434] rename Pacemaker2022 to PacemakerJob

---
 pyiron_contrib/__init__.py                 | 2 +-
 pyiron_contrib/atomistics/pacemaker/job.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index 71715401f..e4842e156 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -44,7 +44,7 @@
 JOB_CLASS_DICT['Atomicrex'] = 'pyiron_contrib.atomistics.atomicrex.atomicrex_job'
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
-JOB_CLASS_DICT['Pacemaker2022'] = 'pyiron_contrib.atomistics.pacemaker.job'
+JOB_CLASS_DICT['PacemakerJob'] = 'pyiron_contrib.atomistics.pacemaker.job'
 
 from ._version import get_versions
 
diff --git a/pyiron_contrib/atomistics/pacemaker/job.py b/pyiron_contrib/atomistics/pacemaker/job.py
index 66add2877..36f9593c1 100644
--- a/pyiron_contrib/atomistics/pacemaker/job.py
+++ b/pyiron_contrib/atomistics/pacemaker/job.py
@@ -30,7 +30,7 @@
 
 
 # TODO: maybe need better rename to Pacemaker
-class Pacemaker2022(GenericJob, PotentialFit):
+class PacemakerJob(GenericJob, PotentialFit):
 
     def __init__(self, project, job_name):
         super().__init__(project, job_name)

From 14e2ccc55ffc273b5c0ce28b22e471442a9a897b Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Tue, 24 May 2022 17:53:45 +0200
Subject: [PATCH 223/434] add pacemaker_example.ipynb

---
 notebooks/pacemaker_example.ipynb          | 809 +++++++++++++++++++++
 pyiron_contrib/atomistics/pacemaker/job.py |   1 -
 2 files changed, 809 insertions(+), 1 deletion(-)
 create mode 100644 notebooks/pacemaker_example.ipynb

diff --git a/notebooks/pacemaker_example.ipynb b/notebooks/pacemaker_example.ipynb
new file mode 100644
index 000000000..a3cd4f501
--- /dev/null
+++ b/notebooks/pacemaker_example.ipynb
@@ -0,0 +1,809 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "f4eaae76",
+   "metadata": {},
+   "source": [
+    "# Pre-requisites\n",
+    "\n",
+    "1. Install [`python-ace`](https://github.com/ICAMS/python-ace) and [`tensorpotential`](https://github.com/ICAMS/TensorPotential), check more instructions [here](https://pacemaker.readthedocs.io/en/latest/pacemaker/install/) into pyiron conda environment\n",
+    "\n",
+    "2. Add following files into `~/pyiron/resources/pacemaker/bin`:\n",
+    "\n",
+    "**~/pyiron/resources/pacemaker/bin/run_pacemaker_tf.sh**:\n",
+    "```bash\n",
+    "#!/bin/bash\n",
+    "\n",
+    "source $HOME/.bashrc\n",
+    "conda activate PYIRON_AND_PACEMAKER_CONDA_ENVIRONMENT\n",
+    "TF_FORCE_GPU_ALLOW_GROWTH=true pacemaker input.yaml -l log.txt\n",
+    "pace_yaml2yace output_potential.yaml\n",
+    "```\n",
+    "\n",
+    "**~/pyiron/resources/pacemaker/bin/run_pacemaker_tf_cpu.sh**:\n",
+    "```bash\n",
+    "#!/bin/bash\n",
+    "\n",
+    "source $HOME/.bashrc\n",
+    "conda activate PYIRON_AND_PACEMAKER_CONDA_ENVIRONMENT\n",
+    "CUDA_VISIBLE_DEVICES=-1 pacemaker input.yaml -l log.txt\n",
+    "pace_yaml2yace output_potential.yaml\n",
+    "\n",
+    "```\n",
+    "\n",
+    "or get it from https://github.com/pyiron/pyiron-resources"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "180f4a44",
+   "metadata": {},
+   "source": [
+    "# Import and load"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "a24477d0",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%pylab inline"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "d19586ef",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pyiron import Project"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "78425c8c",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pr = Project('fit_project')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "id": "dc7ef7ee",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>id</th>\n",
+       "      <th>status</th>\n",
+       "      <th>chemicalformula</th>\n",
+       "      <th>job</th>\n",
+       "      <th>subjob</th>\n",
+       "      <th>projectpath</th>\n",
+       "      <th>project</th>\n",
+       "      <th>timestart</th>\n",
+       "      <th>timestop</th>\n",
+       "      <th>totalcputime</th>\n",
+       "      <th>computer</th>\n",
+       "      <th>hamilton</th>\n",
+       "      <th>hamversion</th>\n",
+       "      <th>parentid</th>\n",
+       "      <th>masterid</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>2</td>\n",
+       "      <td>finished</td>\n",
+       "      <td>None</td>\n",
+       "      <td>initial</td>\n",
+       "      <td>/initial</td>\n",
+       "      <td>None</td>\n",
+       "      <td>/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/</td>\n",
+       "      <td>2022-05-20 07:33:26.696857</td>\n",
+       "      <td>None</td>\n",
+       "      <td>None</td>\n",
+       "      <td>zora@cmti001#1</td>\n",
+       "      <td>TrainingContainer</td>\n",
+       "      <td>0.4</td>\n",
+       "      <td>None</td>\n",
+       "      <td>None</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>3</td>\n",
+       "      <td>finished</td>\n",
+       "      <td>None</td>\n",
+       "      <td>offstoichiometry</td>\n",
+       "      <td>/offstoichiometry</td>\n",
+       "      <td>None</td>\n",
+       "      <td>/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/</td>\n",
+       "      <td>2022-05-20 07:40:54.302418</td>\n",
+       "      <td>None</td>\n",
+       "      <td>None</td>\n",
+       "      <td>zora@cmti001#1</td>\n",
+       "      <td>TrainingContainer</td>\n",
+       "      <td>0.4</td>\n",
+       "      <td>None</td>\n",
+       "      <td>None</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "   id    status chemicalformula               job             subjob  \\\n",
+       "0   2  finished            None           initial           /initial   \n",
+       "1   3  finished            None  offstoichiometry  /offstoichiometry   \n",
+       "\n",
+       "  projectpath  \\\n",
+       "0        None   \n",
+       "1        None   \n",
+       "\n",
+       "                                                                                        project  \\\n",
+       "0  /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/   \n",
+       "1  /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/   \n",
+       "\n",
+       "                   timestart timestop totalcputime        computer  \\\n",
+       "0 2022-05-20 07:33:26.696857     None         None  zora@cmti001#1   \n",
+       "1 2022-05-20 07:40:54.302418     None         None  zora@cmti001#1   \n",
+       "\n",
+       "            hamilton hamversion parentid masterid  \n",
+       "0  TrainingContainer        0.4     None     None  \n",
+       "1  TrainingContainer        0.4     None     None  "
+      ]
+     },
+     "execution_count": 8,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "pr.job_table()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "be711442",
+   "metadata": {},
+   "source": [
+    "# Loading training containers"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "e8588cf3",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "training_container_1 = pr['initial/initial']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "05ea947a",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "training_container_2 = pr['initial/offstoichiometry']"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "5ddc4df8",
+   "metadata": {},
+   "source": [
+    "# Create PacemakerJob"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "id": "932a7b46",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "job = pr.create_job(pr.job_type.PacemakerJob, \"pacemaker_job\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "6bd31372",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "job.add_training_data(training_container_1)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "id": "6b8edcef",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "job.add_training_data(training_container_2)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "id": "180d92d9",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# set cutoff\n",
+    "job.cutoff=7.0"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 37,
+   "id": "b25f83e8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# set number of iterations\n",
+    "job.input[\"fit\"][\"maxiter\"]=1000"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 38,
+   "id": "f9d67b89",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>Parameter</th>\n",
+       "      <th>Value</th>\n",
+       "      <th>Comment</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>cutoff</td>\n",
+       "      <td>7.0</td>\n",
+       "      <td></td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>1</th>\n",
+       "      <td>metadata</td>\n",
+       "      <td>{'comment': 'pyiron-generated fitting job', 'pyiron_job_id': '4'}</td>\n",
+       "      <td></td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>2</th>\n",
+       "      <td>data</td>\n",
+       "      <td>{'filename': '/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/df_fit.pckl.gzip'}</td>\n",
+       "      <td></td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>3</th>\n",
+       "      <td>potential</td>\n",
+       "      <td>{'elements': ['Al', 'Li'], 'bonds': {'ALL': {'radbase': 'SBessel', 'rcut': 7.0, 'dcut': 0.01, 'radparameters': [5.25]}}, 'embeddings': {'ALL': {'fs_parameters': [1, 1, 1, 0.5], 'ndensity': 2, 'npo...</td>\n",
+       "      <td></td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>4</th>\n",
+       "      <td>fit</td>\n",
+       "      <td>{'loss': {'L1_coeffs': 1e-08, 'L2_coeffs': 1e-08, 'kappa': 0.3, 'w0_rad': 0, 'w1_rad': 0, 'w2_rad': 0}, 'maxiter': 1000, 'optimizer': 'BFGS', 'fit_cycles': 1}</td>\n",
+       "      <td></td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>5</th>\n",
+       "      <td>backend</td>\n",
+       "      <td>{'batch_size': 100, 'display_step': 50, 'evaluator': 'tensorpot'}</td>\n",
+       "      <td></td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "   Parameter  \\\n",
+       "0     cutoff   \n",
+       "1   metadata   \n",
+       "2       data   \n",
+       "3  potential   \n",
+       "4        fit   \n",
+       "5    backend   \n",
+       "\n",
+       "                                                                                                                                                                                                     Value  \\\n",
+       "0                                                                                                                                                                                                      7.0   \n",
+       "1                                                                                                                                        {'comment': 'pyiron-generated fitting job', 'pyiron_job_id': '4'}   \n",
+       "2                                                    {'filename': '/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/df_fit.pckl.gzip'}   \n",
+       "3  {'elements': ['Al', 'Li'], 'bonds': {'ALL': {'radbase': 'SBessel', 'rcut': 7.0, 'dcut': 0.01, 'radparameters': [5.25]}}, 'embeddings': {'ALL': {'fs_parameters': [1, 1, 1, 0.5], 'ndensity': 2, 'npo...   \n",
+       "4                                           {'loss': {'L1_coeffs': 1e-08, 'L2_coeffs': 1e-08, 'kappa': 0.3, 'w0_rad': 0, 'w1_rad': 0, 'w2_rad': 0}, 'maxiter': 1000, 'optimizer': 'BFGS', 'fit_cycles': 1}   \n",
+       "5                                                                                                                                        {'batch_size': 100, 'display_step': 50, 'evaluator': 'tensorpot'}   \n",
+       "\n",
+       "  Comment  \n",
+       "0          \n",
+       "1          \n",
+       "2          \n",
+       "3          \n",
+       "4          \n",
+       "5          "
+      ]
+     },
+     "execution_count": 38,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "job.input"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "18f2a543",
+   "metadata": {},
+   "source": [
+    "# Run fit"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "id": "4bff02a2",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Set automatically determined list of elements: ['Al', 'Li']\n",
+      "The job pacemaker_job was saved and received the ID: 4\n"
+     ]
+    }
+   ],
+   "source": [
+    "job.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 46,
+   "id": "58687533",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "job.collect_output()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "27f90579",
+   "metadata": {},
+   "source": [
+    "# Analyse fit"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "30654b6e",
+   "metadata": {},
+   "source": [
+    "plot loss function"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 48,
+   "id": "1640ba96",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "[]"
+      ]
+     },
+     "execution_count": 48,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.plot(job[\"output/log/loss\"])\n",
+    "plt.xlabel(\"# iter\")\n",
+    "plt.ylabel(\"Loss\")\n",
+    "plt.loglog()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "4e8d5e7d",
+   "metadata": {},
+   "source": [
+    "plot energy per atom RMSE"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 50,
+   "id": "9c52dd86",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "[]"
+      ]
+     },
+     "execution_count": 50,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.plot(job[\"output/log/rmse_epa\"])\n",
+    "plt.xlabel(\"# iter\")\n",
+    "plt.ylabel(\"RMSE E, eV/atom\")\n",
+    "plt.loglog()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "ae6c3689",
+   "metadata": {},
+   "source": [
+    "plot force component RMSE"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 51,
+   "id": "e55598f4",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "[]"
+      ]
+     },
+     "execution_count": 51,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.plot(job[\"output/log/rmse_f_comp\"])\n",
+    "plt.xlabel(\"# iter\")\n",
+    "plt.ylabel(\"RMSE F_i, eV/A\")\n",
+    "plt.loglog()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "f09f50f6",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "markdown",
+   "id": "f23dd5c8",
+   "metadata": {},
+   "source": [
+    "load DataFrame with predictions"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 52,
+   "id": "0acc3ed8",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pred_df = job.predicted_data"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 53,
+   "id": "604da991",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pred_df[\"energy_pred_per_atom\"] = pred_df[\"energy_pred\"]/pred_df[\"NUMBER_OF_ATOMS\"]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 54,
+   "id": "0456dfe6",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "Text(0, 0.5, 'ACE E, eV/atom')"
+      ]
+     },
+     "execution_count": 54,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": "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\n",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.scatter(pred_df[\"energy_corrected_per_atom\"], pred_df[\"energy_pred_per_atom\"])\n",
+    "plt.xlabel(\"DFT E, eV/atom\")\n",
+    "plt.ylabel(\"ACE E, eV/atom\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 55,
+   "id": "07e559d1",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "Text(0, 0.5, 'ACE F_i, eV/A')"
+      ]
+     },
+     "execution_count": 55,
+     "metadata": {},
+     "output_type": "execute_result"
+    },
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.scatter(np.vstack(pred_df[\"forces\"]),  np.vstack(pred_df[\"forces_pred\"]))\n",
+    "plt.xlabel(\"DFT F_i, eV/A\")\n",
+    "plt.ylabel(\"ACE F_i, eV/A\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "43303071",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "markdown",
+   "id": "a400fd18",
+   "metadata": {},
+   "source": [
+    "Check more in `job.working_directory`/report folder"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 43,
+   "id": "06ddc750",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "train_E-dE-dist.png  train_EF-pairplots.png  train_Fi-dFi-dist.png\r\n",
+      "train_E-dE-nn.png    train_F-dF-dist.png\r\n"
+     ]
+    }
+   ],
+   "source": [
+    "! ls {job.working_directory}/report"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "aeea434a",
+   "metadata": {},
+   "source": [
+    "# Get LAMMPS potential "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 34,
+   "id": "a739431f",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>Config</th>\n",
+       "      <th>Filename</th>\n",
+       "      <th>Model</th>\n",
+       "      <th>Name</th>\n",
+       "      <th>Species</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>0</th>\n",
+       "      <td>[pair_style pace\\n, pair_coeff  * * /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/output_potential.yace Al Li\\n]</td>\n",
+       "      <td></td>\n",
+       "      <td>ACE</td>\n",
+       "      <td>pacemaker_job</td>\n",
+       "      <td>[Al, Li]</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "                                                                                                                                                                                    Config  \\\n",
+       "0  [pair_style pace\\n, pair_coeff  * * /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/output_potential.yace Al Li\\n]   \n",
+       "\n",
+       "  Filename Model           Name   Species  \n",
+       "0            ACE  pacemaker_job  [Al, Li]  "
+      ]
+     },
+     "execution_count": 34,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "lammps_potential = job.get_lammps_potential()\n",
+    "lammps_potential"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "7d6534da",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python (pyiron2022)",
+   "language": "python",
+   "name": "pyiron2022"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.12"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/pyiron_contrib/atomistics/pacemaker/job.py b/pyiron_contrib/atomistics/pacemaker/job.py
index 36f9593c1..d35ce616a 100644
--- a/pyiron_contrib/atomistics/pacemaker/job.py
+++ b/pyiron_contrib/atomistics/pacemaker/job.py
@@ -29,7 +29,6 @@
     logger.setLevel(logging.WARNING)
 
 
-# TODO: maybe need better rename to Pacemaker
 class PacemakerJob(GenericJob, PotentialFit):
 
     def __init__(self, project, job_name):

From 0b8459e53a37796910de96d2158051611f5ecbe1 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 25 May 2022 16:28:10 +0200
Subject: [PATCH 224/434] iter functionality and small fix

---
 .../atomistics/atomicrex/function_factory.py  |  2 +-
 .../atomistics/job/trainingcontainer.py       | 68 ++++++++++++++++---
 2 files changed, 60 insertions(+), 10 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomicrex/function_factory.py b/pyiron_contrib/atomistics/atomicrex/function_factory.py
index 95a1013f7..852b6b92c 100644
--- a/pyiron_contrib/atomistics/atomicrex/function_factory.py
+++ b/pyiron_contrib/atomistics/atomicrex/function_factory.py
@@ -166,7 +166,7 @@ def gaussian(identifier, prefactor, eta, mu, species=["*", "*"], cutoff=None):
 
     @staticmethod
     def x_pow_n_cutoff(
-        identifier, cutoff, h=1, N=4, species=["*"], is_screening_function=True
+        identifier, cutoff, h=1, N=4, species=["*", "*"], is_screening_function=True
     ):
         return XpowNCutoff(
             identifier=identifier,
diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index fc6c71b58..7cf453495 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -84,7 +84,9 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
         """
         self._container.include_structure(structure, energy, forces, stress, name)
 
-    def add_structure(self, structure, energy, forces=None, stress=None, name=None, **arrays):
+    def add_structure(
+        self, structure, energy, forces=None, stress=None, name=None, **arrays
+    ):
         """
         Add new structure to structure list and save energy and forces with it.
 
@@ -98,7 +100,9 @@ def add_structure(self, structure, energy, forces=None, stress=None, name=None,
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        self._container.add_structure(structure, energy, name=name, forces=forces, stress=stress, **arrays)
+        self._container.add_structure(
+            structure, energy, name=name, forces=forces, stress=stress, **arrays
+        )
 
     def include_dataset(self, dataset):
         """
@@ -216,7 +220,9 @@ def from_hdf(self, hdf=None, group_name=None):
             if hdf_version == "0.3.0":
                 self.input.from_hdf(self.project_hdf5, "parameters")
 
-    def sample(self, name: str, selector: Callable[[StructureStorage, int], bool]) -> "TrainingContainer":
+    def sample(
+        self, name: str, selector: Callable[[StructureStorage, int], bool]
+    ) -> "TrainingContainer":
         """
         Create a new TrainingContainer with structures filtered by selector.
 
@@ -248,6 +254,20 @@ def plot(self):
         """
         return TrainingPlots(self._container)
 
+    def iter(self, *arrays, wrap_atoms=True):
+        """
+        Iterate over all structures in this object and all arrays that are defined
+
+        Args:
+            wrap_atoms (bool): True if the atoms are to be wrapped back into the unit cell; passed to
+                               :meth:`.get_structure()`
+            *arrays (str): name of arrays that should be iterated over
+
+        Yields:
+            :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
+        """
+        return self._container.iter(*arrays, wrap_atoms=wrap_atoms)
+
 
 class TrainingPlots:
     """
@@ -621,17 +641,23 @@ def include_dataset(self, dataset):
             - forces (Nx3 array of float): per atom forces, where N is the number of atoms in the structure
             - stress (6 array of float): per structure stress in voigt notation
         """
-        if 'name' not in dataset.columns \
-                or 'atoms' not in dataset.columns \
-                or 'energy' not in dataset.columns:
-            raise ValueError("At least columns 'name', 'atoms' and 'energy' must be present in dataset!")
+        if (
+            "name" not in dataset.columns
+            or "atoms" not in dataset.columns
+            or "energy" not in dataset.columns
+        ):
+            raise ValueError(
+                "At least columns 'name', 'atoms' and 'energy' must be present in dataset!"
+            )
         for row in dataset.itertuples(index=False):
             kwargs = {}
             if hasattr(row, "forces"):
                 kwargs["forces"] = row.forces
             if hasattr(row, "stress"):
                 kwargs["stress"] = row.stress
-            self.add_structure(row.atoms, energy=row.energy, identifier=row.name, **kwargs)
+            self.add_structure(
+                row.atoms, energy=row.energy, identifier=row.name, **kwargs
+            )
 
     def to_list(self, filter_function=None):
         """
@@ -652,9 +678,33 @@ def to_list(self, filter_function=None):
         num_atoms_list = data_table.number_of_atoms.to_list()
         return structure_list, energy_list, force_list, num_atoms_list
 
+    def iter(self, *arrays, wrap_atoms=True):
+        """
+        Iterate over all structures in this object and all arrays that are defined
+
+        Args:
+            wrap_atoms (bool): True if the atoms are to be wrapped back into the unit cell; passed to
+                               :meth:`.get_structure()`
+            *arrays (str): name of arrays that should be iterated over
+
+        Yields:
+            :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
+        """
+        for i in range(self.number_of_structures):
+            s = self._get_structure(frame=i, wrap_atoms=wrap_atoms)
+            vals = [s]
+            for a in arrays:
+                vals.append(
+                    self.get_array(
+                        name=a,
+                        frame=i,
+                    )
+                )
+            yield vals
+
     @property
     def plot(self):
         """
         :class:`.TrainingPlots`: plotting interface
         """
-        return TrainingPlots(self)
\ No newline at end of file
+        return TrainingPlots(self)

From ac31f23ca0f51ae1a672808b5e0c2c9a6cdb3b8c Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Wed, 25 May 2022 16:38:00 +0200
Subject: [PATCH 225/434] forces label

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 3e05673c1..123199d08 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -140,7 +140,7 @@ def force_scatter_histogram(self, axis=None):
 
         plt.subplot(1, 2, 1)
         plt.scatter(ft, fp)
-        plt.xlabel("True Forces [eV]")
+        plt.xlabel("True Forces [eV$\AA$]")
         plt.ylabel("Predicted Forces [eV/$\AA$]")
         plt.subplot(1, 2, 2)
         plt.hist(ft - fp)

From 6df612865f1f2fd7b5feb570397da1a3295f231b Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 26 May 2022 17:00:48 +0200
Subject: [PATCH 226/434] Add Force Plot

---
 .../atomistics/job/trainingcontainer.py       | 19 +++++++++++++++++--
 1 file changed, 17 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index fc6c71b58..29813cf66 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -28,7 +28,7 @@
 Fe_bcc  ...
 """
 
-from typing import Callable
+from typing import Callable, Optional
 from warnings import catch_warnings
 
 import numpy as np
@@ -494,6 +494,21 @@ def shell_distances(self, num_shells=4):
         plt.xlabel(r"Distance [$\AA$]")
         plt.ylabel("Shell")
 
+    def forces(self, axis: Optional[int] = None):
+        """
+        Plot a histogram of all forces.
+
+        Args:
+            axis (int, optional): plot only forces along this axis, if not given plot all forces
+        """
+        f = self._train.get_array("forces")
+        if axis is not None:
+            f = f[:, axis]
+        else:
+            f = f.ravel()
+        plt.hist(f, bins=20)
+        plt.xlabel(r"Force [eV/$\mathrm{\AA}$]")
+
 
 class TrainingStorage(StructureStorage):
     def __init__(self):
@@ -657,4 +672,4 @@ def plot(self):
         """
         :class:`.TrainingPlots`: plotting interface
         """
-        return TrainingPlots(self)
\ No newline at end of file
+        return TrainingPlots(self)

From d9e479c38ec7eb2af45f26d3e79953ce5e2d1b59 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <63864024+Leimeroth@users.noreply.github.com>
Date: Sat, 28 May 2022 08:29:54 +0200
Subject: [PATCH 227/434] Update
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 7cf453495..88ebe976e 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -266,7 +266,7 @@ def iter(self, *arrays, wrap_atoms=True):
         Yields:
             :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
         """
-        return self._container.iter(*arrays, wrap_atoms=wrap_atoms)
+        yield from self._container.iter(*arrays, wrap_atoms=wrap_atoms)
 
 
 class TrainingPlots:

From 8066177e7c4b853f6755f7785f0c3d7f642b323d Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <63864024+Leimeroth@users.noreply.github.com>
Date: Sat, 28 May 2022 08:31:00 +0200
Subject: [PATCH 228/434] Update
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py

Co-authored-by: Marvin Poul <ponder@creshal.de>
---
 .../atomistics/atomistics/job/trainingcontainer.py   | 12 +-----------
 1 file changed, 1 insertion(+), 11 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 88ebe976e..849a4383e 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -690,17 +690,7 @@ def iter(self, *arrays, wrap_atoms=True):
         Yields:
             :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
         """
-        for i in range(self.number_of_structures):
-            s = self._get_structure(frame=i, wrap_atoms=wrap_atoms)
-            vals = [s]
-            for a in arrays:
-                vals.append(
-                    self.get_array(
-                        name=a,
-                        frame=i,
-                    )
-                )
-            yield vals
+yield from zip(self._container.iter_structures(), *(self._container.get_array_ragged(a) for a in arrays))
 
     @property
     def plot(self):

From 74e850d51a2ba8781d4ab71b90f11800f943de98 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sat, 28 May 2022 08:43:14 +0200
Subject: [PATCH 229/434] indent

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 849a4383e..208147c90 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -690,7 +690,7 @@ def iter(self, *arrays, wrap_atoms=True):
         Yields:
             :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
         """
-yield from zip(self._container.iter_structures(), *(self._container.get_array_ragged(a) for a in arrays))
+        yield from zip(self._container.iter_structures(), *(self._container.get_array_ragged(a) for a in arrays))
 
     @property
     def plot(self):

From ac0028e7dd2fbd59ed62cc5cd7b0a7abe8967b44 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sat, 28 May 2022 08:45:42 +0200
Subject: [PATCH 230/434] safe some function calls

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 208147c90..57e8eec73 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -690,7 +690,8 @@ def iter(self, *arrays, wrap_atoms=True):
         Yields:
             :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
         """
-        yield from zip(self._container.iter_structures(), *(self._container.get_array_ragged(a) for a in arrays))
+        array_vals = (self._container.get_array_ragged(a) for a in arrays)
+        yield from zip(self._container.iter_structures(), *array_vals)
 
     @property
     def plot(self):

From cc7784fbc48c237f32dc3e9318e1b4bd92226937 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Sat, 28 May 2022 08:48:31 +0200
Subject: [PATCH 231/434] fix

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 57e8eec73..ce62dbab2 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -690,8 +690,8 @@ def iter(self, *arrays, wrap_atoms=True):
         Yields:
             :class:`pyiron_atomistics.atomistitcs.structure.atoms.Atoms`, arrays: every structure attached to the object and queried arrays
         """
-        array_vals = (self._container.get_array_ragged(a) for a in arrays)
-        yield from zip(self._container.iter_structures(), *array_vals)
+        array_vals = (self.get_array_ragged(a) for a in arrays)
+        yield from zip(self.iter_structures(), *array_vals)
 
     @property
     def plot(self):

From 8c5efcc2cfd26bb9ec34eafbb7d943296fbe6aa0 Mon Sep 17 00:00:00 2001
From: Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Mon, 30 May 2022 07:59:11 +0200
Subject: [PATCH 232/434] missing /

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 123199d08..52cf5c02f 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -140,7 +140,7 @@ def force_scatter_histogram(self, axis=None):
 
         plt.subplot(1, 2, 1)
         plt.scatter(ft, fp)
-        plt.xlabel("True Forces [eV$\AA$]")
+        plt.xlabel("True Forces [eV/$\AA$]")
         plt.ylabel("Predicted Forces [eV/$\AA$]")
         plt.subplot(1, 2, 2)
         plt.hist(ft - fp)

From 975a99895296fb39c1cf1c18dc16e47f1a573507 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 30 May 2022 11:11:03 +0000
Subject: [PATCH 233/434] Bump boto3 from 1.23.5 to 1.23.10

Bumps [boto3](https://github.com/boto/boto3) from 1.23.5 to 1.23.10.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.23.5...1.23.10)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 6e49f83cd..d793c87cc 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.23.5', 
+            'boto3==1.23.10', 
             'moto==3.1.9'
         ],
     },

From b8fbdc5d830b105593c154ec49ea46725c5c027a Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 30 May 2022 11:11:17 +0000
Subject: [PATCH 234/434] Bump pyiron-atomistics from 0.2.45 to 0.2.47

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.45 to 0.2.47.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.45...pyiron_atomistics-0.2.47)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 6e49f83cd..b2faae868 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.45',
+            'pyiron_atomistics==0.2.47',
         ],
         'fenics': [
             'fenics==2019.1.0',

From b04fcdd313912ba2e627d9901c4721ee861bffcf Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 30 May 2022 11:11:20 +0000
Subject: [PATCH 235/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index ff9210205..c6efc1016 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.23.5
+- boto3 =1.23.10
 - moto =3.1.9

From caff7a22ed255ad02ac5adfce749738dc4fccee7 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 30 May 2022 11:17:14 +0000
Subject: [PATCH 236/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index ff9210205..fe0b89165 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.22.3
 - pyiron_base =0.5.12
-- pyiron_atomistics =0.2.45
+- pyiron_atomistics =0.2.47
 - pyparsing =3.0.9
 - scipy =1.8.1
 - seaborn =0.11.2

From 228497c80240bda0387f6e7f1956dcfc6f56d561 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 30 May 2022 13:14:43 +0000
Subject: [PATCH 237/434] Bump moto from 3.1.9 to 3.1.11

Bumps [moto](https://github.com/spulec/moto) from 3.1.9 to 3.1.11.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.9...3.1.11)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index d793c87cc..c762bf224 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.23.10', 
-            'moto==3.1.9'
+            'moto==3.1.11'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 9bf42ae714c86986167dcb01c4e1459010f2ff69 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 30 May 2022 13:15:01 +0000
Subject: [PATCH 238/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index c6efc1016..3f52049ca 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.23.10
-- moto =3.1.9
+- moto =3.1.11

From 35525636a04fca5f132cca15297a0d171e6d297a Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 30 May 2022 13:32:15 +0000
Subject: [PATCH 239/434] Bump numpy from 1.22.3 to 1.22.4

Bumps [numpy](https://github.com/numpy/numpy) from 1.22.3 to 1.22.4.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/HOWTO_RELEASE.rst.txt)
- [Commits](https://github.com/numpy/numpy/compare/v1.22.3...v1.22.4)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 89939740b..c90a6f1ce 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.2',
-        'numpy==1.22.3',
+        'numpy==1.22.4',
         'pyiron_base==0.5.12',
         'scipy==1.8.1',
         'seaborn==0.11.2',

From b13ae164821bf10c700fd18c884d564402840608 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 30 May 2022 13:32:32 +0000
Subject: [PATCH 240/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 5ed9c7e5b..f436cad8a 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.5.2
-- numpy =1.22.3
+- numpy =1.22.4
 - pyiron_base =0.5.12
 - pyiron_atomistics =0.2.47
 - pyparsing =3.0.9

From 98e7332a996c4976fceb35e5500c085ca90cfe32 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 30 May 2022 13:40:41 +0000
Subject: [PATCH 241/434] Bump pyiron-base from 0.5.12 to 0.5.13

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.12 to 0.5.13.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.12...pyiron_base-0.5.13)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c90a6f1ce..dba39060b 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.22.4',
-        'pyiron_base==0.5.12',
+        'pyiron_base==0.5.13',
         'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From ab61cbd99eaa01bb5db6971725c416f2ed1c4e17 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 30 May 2022 13:40:57 +0000
Subject: [PATCH 242/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index f436cad8a..e01f80665 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.22.4
-- pyiron_base =0.5.12
+- pyiron_base =0.5.13
 - pyiron_atomistics =0.2.47
 - pyparsing =3.0.9
 - scipy =1.8.1

From 3d51bf9742f0ddd6ab9927cc1015396a0801ff25 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Wed, 1 Jun 2022 01:05:06 +0200
Subject: [PATCH 243/434] BUGFIX: update get_lammps_potential to work with the
 hdnnp pair_style.

---
 pyiron_contrib/atomistics/runner/job.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index a195b71f9..d3ec3d5ce 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -23,6 +23,7 @@
 import pandas as pd
 
 from ase.data import atomic_numbers
+from ase.units import Bohr
 
 from runnerase.io.ase import (read_results_mode1, read_results_mode2,
                               read_results_mode3)
@@ -438,7 +439,7 @@ def get_lammps_potential(
             files.append(f'{self.working_directory}/{filename}')
 
         # Save the mapping of elements between LAMMPS and n2p2.
-        emap = ','.join([f'{i}:{el}' for i, el in enumerate(elements)])
+        emap = ' '.join(el for el in elements)
 
         # Get the cutoff radius of the symmetry functions.
         cutoffs = self.parameters.symfunction_short.cutoffs
@@ -453,11 +454,10 @@ def get_lammps_potential(
             'Filename': [files],
             'Model': ['RuNNer'],
             'Species': [elements],
-            'Config': [['pair_style nnp dir "./" '
+            'Config': [[f'pair_style hdnnp {cutoff * Bohr} dir "./" '
                         + 'showew yes showewsum 0 resetew no maxew 100 '
-                        + 'cflength 1.8897261328 cfenergy 0.0367493254 '
-                        + f'emap "{emap}"\n',
-                        f'pair_coeff * * {cutoff}\n']]
+                        + 'cflength 1.8897261328 cfenergy 0.0367493254\n',
+                        f'pair_coeff * * {emap}\n']]
         })
 
     def write_input(self) -> None:

From 096c40901f7086c041c03f03ec3bde50b9d319f1 Mon Sep 17 00:00:00 2001
From: Alexander Knoll <aknoll@gwdg.de>
Date: Wed, 1 Jun 2022 11:29:19 +0200
Subject: [PATCH 244/434] BUGFIX: totalcharge must not be present in
 training_data.

---
 pyiron_contrib/atomistics/runner/utils.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/pyiron_contrib/atomistics/runner/utils.py b/pyiron_contrib/atomistics/runner/utils.py
index b7d5f86bd..b9e465351 100644
--- a/pyiron_contrib/atomistics/runner/utils.py
+++ b/pyiron_contrib/atomistics/runner/utils.py
@@ -51,6 +51,11 @@ def container_to_ase(container: TrainingContainer) -> List[Atoms]:
             if prop in zipped:
                 calc_properties[prop] = zipped[prop]
 
+        # Overwrite the totalcharge if the property was not present.
+        if calc_properties['totalcharge'] is None:
+            totalcharge = np.sum(atoms.get_initial_charges())
+            calc_properties['totalcharge'] = totalcharge
+
         # Storage energies, forces, and totalcharge on a calculator object.
         atoms.calc = RunnerSinglePointCalculator(
             atoms=atoms,

From bc48b0b26f977a2e282e80649414705a872d99bc Mon Sep 17 00:00:00 2001
From: Yury Lysogorskiy <yura.lysogorskii@gmail.com>
Date: Wed, 1 Jun 2022 18:59:55 +0200
Subject: [PATCH 245/434] removed log setters extract
 training_data(TrainingStorage) and  predicted_data_fs(FlattenedStorage)  in
 collect_output

---
 pyiron_contrib/atomistics/pacemaker/job.py | 57 ++++++++++++++++------
 1 file changed, 42 insertions(+), 15 deletions(-)

diff --git a/pyiron_contrib/atomistics/pacemaker/job.py b/pyiron_contrib/atomistics/pacemaker/job.py
index d35ce616a..74bb2d3e1 100644
--- a/pyiron_contrib/atomistics/pacemaker/job.py
+++ b/pyiron_contrib/atomistics/pacemaker/job.py
@@ -18,16 +18,11 @@
 from pyiron_contrib.atomistics.atomistics.job.trainingcontainer import TrainingStorage, TrainingContainer
 from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
 
-from pyiron_atomistics.atomistics.structure.atoms import Atoms as pyironAtoms
+from pyiron_atomistics.atomistics.structure.atoms import Atoms as pyironAtoms, ase_to_pyiron
 from ase.atoms import Atoms as aseAtoms
 
 s = state.settings
 
-# set loggers
-loggers = [logging.getLogger(name) for name in logging.root.manager.loggerDict]
-for logger in loggers:
-    logger.setLevel(logging.WARNING)
-
 
 class PacemakerJob(GenericJob, PotentialFit):
 
@@ -254,7 +249,6 @@ def collect_output(self):
             yaml_lines = f.readlines()
         final_potential_yaml_string = "".join(yaml_lines)
 
-
         with open(self.get_final_potential_filename_ace(), "r") as f:
             ace_lines = f.readlines()
         final_potential_yace_string = "".join(ace_lines)
@@ -275,6 +269,45 @@ def collect_output(self):
             for key, arr in log_res_dict.items():
                 h5out[key] = arr
 
+        # training data
+        training_data_fname = os.path.join(self.working_directory, "fitting_data_info.pckl.gzip")
+        df = pd.read_pickle(training_data_fname, compression="gzip")
+        df["atoms"] = df.ase_atoms.map(ase_to_pyiron)
+        training_data_ts = TrainingStorage()
+        for _, r in df.iterrows():
+            training_data_ts.add_structure(r.atoms,
+                                           energy=r.energy_corrected,
+                                           forces=r.forces,
+                                           identifier=r['name'])
+
+        # predicted data
+        predicted_fname = os.path.join(self.working_directory, "train_pred.pckl.gzip")
+        df = pd.read_pickle(predicted_fname, compression="gzip")
+        predicted_data_fs = FlattenedStorage()
+        predicted_data_fs.add_array('energy', dtype=np.float64, shape=(), per='chunk')
+        predicted_data_fs.add_array('energy_true', dtype=np.float64, shape=(), per='chunk')
+
+        predicted_data_fs.add_array('number_of_atoms', dtype=np.int, shape=(), per='chunk')
+
+        predicted_data_fs.add_array('forces', dtype=np.float64, shape=(3,), per='element')
+        predicted_data_fs.add_array('forces_true', dtype=np.float64, shape=(3,), per='element')
+        for i, r in df.iterrows():
+            identifier = r['name'] if "name" in r else str(i)
+            predicted_data_fs.add_chunk(r["NUMBER_OF_ATOMS"], identifier=identifier,
+                                        energy=r.energy_pred,
+                                        forces=r.forces_pred,
+                                        energy_true=r.energy_corrected,
+                                        forces_true=r.forces,
+                                        number_of_atoms = r.NUMBER_OF_ATOMS,
+
+                                        energy_per_atom = r.energy_pred / r.NUMBER_OF_ATOMS,
+                                        energy_per_atom_true=r.energy_corrected / r.NUMBER_OF_ATOMS,
+                                        )
+
+        with self.project_hdf5.open("output") as hdf5_output:
+            training_data_ts.to_hdf(hdf=hdf5_output, group_name="training_data")
+            predicted_data_fs.to_hdf(hdf=hdf5_output, group_name="predicted_data")
+
     def get_lammps_potential(self):
         elements_name = self["output/potential/elements_name"]
         elem = " ".join(elements_name)
@@ -330,16 +363,10 @@ def add_job_to_fitting(self, job_id, *args, **kwargs):
         self._train_job_id_list.append(job_id)
 
     def _get_training_data(self) -> TrainingStorage:
-        # TODO: convert to TrainingStorage ?
-        fname = os.path.join(self.working_directory, "fitting_data_info.pckl.gzip")
-        df = pd.read_pickle(fname, compression="gzip")
-        return df
+        return self["output/training_data"].to_object()
 
     def _get_predicted_data(self) -> FlattenedStorage:
-        # TODO: convert to FlattenedStorage ?
-        fname = os.path.join(self.working_directory, "train_pred.pckl.gzip")
-        df = pd.read_pickle(fname, compression="gzip")
-        return df
+        return self["output/predicted_data"].to_object()
 
     # copied/adapted from mlip.py
     def create_training_dataframe(self, _train_job_id_list: List = None) -> pd.DataFrame:

From b05890fde200d1e2f80bd453a4b1d1e91cb4f1e9 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 1 Jun 2022 21:16:24 +0200
Subject: [PATCH 246/434] Do not import from pyiron in example notebook

---
 notebooks/pacemaker_example.ipynb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/notebooks/pacemaker_example.ipynb b/notebooks/pacemaker_example.ipynb
index a3cd4f501..be6bc429c 100644
--- a/notebooks/pacemaker_example.ipynb
+++ b/notebooks/pacemaker_example.ipynb
@@ -60,7 +60,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "from pyiron import Project"
+    "from pyiron_contrib import Project"
    ]
   },
   {

From c50a420efb7d314e463369f4bb8b4d48d0f6c897 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 1 Jun 2022 21:47:14 +0200
Subject: [PATCH 247/434] Remove example notebook

---
 notebooks/pacemaker_example.ipynb | 809 ------------------------------
 1 file changed, 809 deletions(-)
 delete mode 100644 notebooks/pacemaker_example.ipynb

diff --git a/notebooks/pacemaker_example.ipynb b/notebooks/pacemaker_example.ipynb
deleted file mode 100644
index be6bc429c..000000000
--- a/notebooks/pacemaker_example.ipynb
+++ /dev/null
@@ -1,809 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "markdown",
-   "id": "f4eaae76",
-   "metadata": {},
-   "source": [
-    "# Pre-requisites\n",
-    "\n",
-    "1. Install [`python-ace`](https://github.com/ICAMS/python-ace) and [`tensorpotential`](https://github.com/ICAMS/TensorPotential), check more instructions [here](https://pacemaker.readthedocs.io/en/latest/pacemaker/install/) into pyiron conda environment\n",
-    "\n",
-    "2. Add following files into `~/pyiron/resources/pacemaker/bin`:\n",
-    "\n",
-    "**~/pyiron/resources/pacemaker/bin/run_pacemaker_tf.sh**:\n",
-    "```bash\n",
-    "#!/bin/bash\n",
-    "\n",
-    "source $HOME/.bashrc\n",
-    "conda activate PYIRON_AND_PACEMAKER_CONDA_ENVIRONMENT\n",
-    "TF_FORCE_GPU_ALLOW_GROWTH=true pacemaker input.yaml -l log.txt\n",
-    "pace_yaml2yace output_potential.yaml\n",
-    "```\n",
-    "\n",
-    "**~/pyiron/resources/pacemaker/bin/run_pacemaker_tf_cpu.sh**:\n",
-    "```bash\n",
-    "#!/bin/bash\n",
-    "\n",
-    "source $HOME/.bashrc\n",
-    "conda activate PYIRON_AND_PACEMAKER_CONDA_ENVIRONMENT\n",
-    "CUDA_VISIBLE_DEVICES=-1 pacemaker input.yaml -l log.txt\n",
-    "pace_yaml2yace output_potential.yaml\n",
-    "\n",
-    "```\n",
-    "\n",
-    "or get it from https://github.com/pyiron/pyiron-resources"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "180f4a44",
-   "metadata": {},
-   "source": [
-    "# Import and load"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "a24477d0",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "%pylab inline"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 2,
-   "id": "d19586ef",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "from pyiron_contrib import Project"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 3,
-   "id": "78425c8c",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "pr = Project('fit_project')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 8,
-   "id": "dc7ef7ee",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "<div>\n",
-       "<style scoped>\n",
-       "    .dataframe tbody tr th:only-of-type {\n",
-       "        vertical-align: middle;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe tbody tr th {\n",
-       "        vertical-align: top;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe thead th {\n",
-       "        text-align: right;\n",
-       "    }\n",
-       "</style>\n",
-       "<table border=\"1\" class=\"dataframe\">\n",
-       "  <thead>\n",
-       "    <tr style=\"text-align: right;\">\n",
-       "      <th></th>\n",
-       "      <th>id</th>\n",
-       "      <th>status</th>\n",
-       "      <th>chemicalformula</th>\n",
-       "      <th>job</th>\n",
-       "      <th>subjob</th>\n",
-       "      <th>projectpath</th>\n",
-       "      <th>project</th>\n",
-       "      <th>timestart</th>\n",
-       "      <th>timestop</th>\n",
-       "      <th>totalcputime</th>\n",
-       "      <th>computer</th>\n",
-       "      <th>hamilton</th>\n",
-       "      <th>hamversion</th>\n",
-       "      <th>parentid</th>\n",
-       "      <th>masterid</th>\n",
-       "    </tr>\n",
-       "  </thead>\n",
-       "  <tbody>\n",
-       "    <tr>\n",
-       "      <th>0</th>\n",
-       "      <td>2</td>\n",
-       "      <td>finished</td>\n",
-       "      <td>None</td>\n",
-       "      <td>initial</td>\n",
-       "      <td>/initial</td>\n",
-       "      <td>None</td>\n",
-       "      <td>/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/</td>\n",
-       "      <td>2022-05-20 07:33:26.696857</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>zora@cmti001#1</td>\n",
-       "      <td>TrainingContainer</td>\n",
-       "      <td>0.4</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>1</th>\n",
-       "      <td>3</td>\n",
-       "      <td>finished</td>\n",
-       "      <td>None</td>\n",
-       "      <td>offstoichiometry</td>\n",
-       "      <td>/offstoichiometry</td>\n",
-       "      <td>None</td>\n",
-       "      <td>/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/</td>\n",
-       "      <td>2022-05-20 07:40:54.302418</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "      <td>zora@cmti001#1</td>\n",
-       "      <td>TrainingContainer</td>\n",
-       "      <td>0.4</td>\n",
-       "      <td>None</td>\n",
-       "      <td>None</td>\n",
-       "    </tr>\n",
-       "  </tbody>\n",
-       "</table>\n",
-       "</div>"
-      ],
-      "text/plain": [
-       "   id    status chemicalformula               job             subjob  \\\n",
-       "0   2  finished            None           initial           /initial   \n",
-       "1   3  finished            None  offstoichiometry  /offstoichiometry   \n",
-       "\n",
-       "  projectpath  \\\n",
-       "0        None   \n",
-       "1        None   \n",
-       "\n",
-       "                                                                                        project  \\\n",
-       "0  /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/   \n",
-       "1  /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/initial/   \n",
-       "\n",
-       "                   timestart timestop totalcputime        computer  \\\n",
-       "0 2022-05-20 07:33:26.696857     None         None  zora@cmti001#1   \n",
-       "1 2022-05-20 07:40:54.302418     None         None  zora@cmti001#1   \n",
-       "\n",
-       "            hamilton hamversion parentid masterid  \n",
-       "0  TrainingContainer        0.4     None     None  \n",
-       "1  TrainingContainer        0.4     None     None  "
-      ]
-     },
-     "execution_count": 8,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "pr.job_table()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "be711442",
-   "metadata": {},
-   "source": [
-    "# Loading training containers"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 4,
-   "id": "e8588cf3",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "training_container_1 = pr['initial/initial']"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 5,
-   "id": "05ea947a",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "training_container_2 = pr['initial/offstoichiometry']"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "5ddc4df8",
-   "metadata": {},
-   "source": [
-    "# Create PacemakerJob"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 9,
-   "id": "932a7b46",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "job = pr.create_job(pr.job_type.PacemakerJob, \"pacemaker_job\")"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 10,
-   "id": "6bd31372",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "job.add_training_data(training_container_1)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 11,
-   "id": "6b8edcef",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "job.add_training_data(training_container_2)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 12,
-   "id": "180d92d9",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "# set cutoff\n",
-    "job.cutoff=7.0"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 37,
-   "id": "b25f83e8",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "# set number of iterations\n",
-    "job.input[\"fit\"][\"maxiter\"]=1000"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 38,
-   "id": "f9d67b89",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "<div>\n",
-       "<style scoped>\n",
-       "    .dataframe tbody tr th:only-of-type {\n",
-       "        vertical-align: middle;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe tbody tr th {\n",
-       "        vertical-align: top;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe thead th {\n",
-       "        text-align: right;\n",
-       "    }\n",
-       "</style>\n",
-       "<table border=\"1\" class=\"dataframe\">\n",
-       "  <thead>\n",
-       "    <tr style=\"text-align: right;\">\n",
-       "      <th></th>\n",
-       "      <th>Parameter</th>\n",
-       "      <th>Value</th>\n",
-       "      <th>Comment</th>\n",
-       "    </tr>\n",
-       "  </thead>\n",
-       "  <tbody>\n",
-       "    <tr>\n",
-       "      <th>0</th>\n",
-       "      <td>cutoff</td>\n",
-       "      <td>7.0</td>\n",
-       "      <td></td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>1</th>\n",
-       "      <td>metadata</td>\n",
-       "      <td>{'comment': 'pyiron-generated fitting job', 'pyiron_job_id': '4'}</td>\n",
-       "      <td></td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>2</th>\n",
-       "      <td>data</td>\n",
-       "      <td>{'filename': '/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/df_fit.pckl.gzip'}</td>\n",
-       "      <td></td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>3</th>\n",
-       "      <td>potential</td>\n",
-       "      <td>{'elements': ['Al', 'Li'], 'bonds': {'ALL': {'radbase': 'SBessel', 'rcut': 7.0, 'dcut': 0.01, 'radparameters': [5.25]}}, 'embeddings': {'ALL': {'fs_parameters': [1, 1, 1, 0.5], 'ndensity': 2, 'npo...</td>\n",
-       "      <td></td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>4</th>\n",
-       "      <td>fit</td>\n",
-       "      <td>{'loss': {'L1_coeffs': 1e-08, 'L2_coeffs': 1e-08, 'kappa': 0.3, 'w0_rad': 0, 'w1_rad': 0, 'w2_rad': 0}, 'maxiter': 1000, 'optimizer': 'BFGS', 'fit_cycles': 1}</td>\n",
-       "      <td></td>\n",
-       "    </tr>\n",
-       "    <tr>\n",
-       "      <th>5</th>\n",
-       "      <td>backend</td>\n",
-       "      <td>{'batch_size': 100, 'display_step': 50, 'evaluator': 'tensorpot'}</td>\n",
-       "      <td></td>\n",
-       "    </tr>\n",
-       "  </tbody>\n",
-       "</table>\n",
-       "</div>"
-      ],
-      "text/plain": [
-       "   Parameter  \\\n",
-       "0     cutoff   \n",
-       "1   metadata   \n",
-       "2       data   \n",
-       "3  potential   \n",
-       "4        fit   \n",
-       "5    backend   \n",
-       "\n",
-       "                                                                                                                                                                                                     Value  \\\n",
-       "0                                                                                                                                                                                                      7.0   \n",
-       "1                                                                                                                                        {'comment': 'pyiron-generated fitting job', 'pyiron_job_id': '4'}   \n",
-       "2                                                    {'filename': '/home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/df_fit.pckl.gzip'}   \n",
-       "3  {'elements': ['Al', 'Li'], 'bonds': {'ALL': {'radbase': 'SBessel', 'rcut': 7.0, 'dcut': 0.01, 'radparameters': [5.25]}}, 'embeddings': {'ALL': {'fs_parameters': [1, 1, 1, 0.5], 'ndensity': 2, 'npo...   \n",
-       "4                                           {'loss': {'L1_coeffs': 1e-08, 'L2_coeffs': 1e-08, 'kappa': 0.3, 'w0_rad': 0, 'w1_rad': 0, 'w2_rad': 0}, 'maxiter': 1000, 'optimizer': 'BFGS', 'fit_cycles': 1}   \n",
-       "5                                                                                                                                        {'batch_size': 100, 'display_step': 50, 'evaluator': 'tensorpot'}   \n",
-       "\n",
-       "  Comment  \n",
-       "0          \n",
-       "1          \n",
-       "2          \n",
-       "3          \n",
-       "4          \n",
-       "5          "
-      ]
-     },
-     "execution_count": 38,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "job.input"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "18f2a543",
-   "metadata": {},
-   "source": [
-    "# Run fit"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 17,
-   "id": "4bff02a2",
-   "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Set automatically determined list of elements: ['Al', 'Li']\n",
-      "The job pacemaker_job was saved and received the ID: 4\n"
-     ]
-    }
-   ],
-   "source": [
-    "job.run()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 46,
-   "id": "58687533",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "job.collect_output()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "27f90579",
-   "metadata": {},
-   "source": [
-    "# Analyse fit"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "30654b6e",
-   "metadata": {},
-   "source": [
-    "plot loss function"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 48,
-   "id": "1640ba96",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "[]"
-      ]
-     },
-     "execution_count": 48,
-     "metadata": {},
-     "output_type": "execute_result"
-    },
-    {
-     "data": {
-      "image/png": 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\n",
-      "text/plain": [
-       "<Figure size 432x288 with 1 Axes>"
-      ]
-     },
-     "metadata": {
-      "needs_background": "light"
-     },
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "plt.plot(job[\"output/log/loss\"])\n",
-    "plt.xlabel(\"# iter\")\n",
-    "plt.ylabel(\"Loss\")\n",
-    "plt.loglog()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "4e8d5e7d",
-   "metadata": {},
-   "source": [
-    "plot energy per atom RMSE"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 50,
-   "id": "9c52dd86",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "[]"
-      ]
-     },
-     "execution_count": 50,
-     "metadata": {},
-     "output_type": "execute_result"
-    },
-    {
-     "data": {
-      "image/png": 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\n",
-      "text/plain": [
-       "<Figure size 432x288 with 1 Axes>"
-      ]
-     },
-     "metadata": {
-      "needs_background": "light"
-     },
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "plt.plot(job[\"output/log/rmse_epa\"])\n",
-    "plt.xlabel(\"# iter\")\n",
-    "plt.ylabel(\"RMSE E, eV/atom\")\n",
-    "plt.loglog()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "ae6c3689",
-   "metadata": {},
-   "source": [
-    "plot force component RMSE"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 51,
-   "id": "e55598f4",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "[]"
-      ]
-     },
-     "execution_count": 51,
-     "metadata": {},
-     "output_type": "execute_result"
-    },
-    {
-     "data": {
-      "image/png": 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RCZmubrYSkW5IS/Zx+ekD+cM7O1j64QGv44iEjMpDJMzuuGQ0GamJXDf/Hf6+RQUisUHlIRJmeRkpvPqNcynMSuWqeX9n4fpK/H6d+yHRrVvlYWZ/M7MXzezSUAcSiUWFWancMHUYADc9uJynVlZ4nEikZ7q75nEd8F1ar/PRq5jZLDObV11d7XUUkU+4fupQnrttGqlJCTz67g6v44j0SLfKwzm32zm3wjnX66Yocc4975ybm5WV5XUUkU/wJRinDsrmmxePYuWOw2yqrPU6kki3BZqS/fG2f1eb2ap2P6vNbFVkIorEltkTB5Hs09qHRLdA53l8re1f7dsQCZGcvslcPK6Ap1fu4jszR5Oa5PM6kkjQAk3Jvqft3+0d/Rx/npktDXdQkVjyxbMGU13fxF9W7fE6iki3hOpQ3dQQvY9IXJhc0p9xRZn87KUNNLVojlGJPqEqDx20LhKEhATjGxeOZF/tMRaur/I6jkjQdJKgiEfOG5XHgKxUbn1kBT99UdPGSXQJVXlYiN5HJG4k+hJ4+KZJALy6bq/HaUSCE+hQ3cldfJ9rQ5BFJO6U5qfz7Zmj+HBfHc+8p7POJXoEWvO4//iNkx1R5ZxbE7JEInHmc2cUk2Dw0xc36HrnEjUClUf7zVE6okokDPIyUrj7ylOorDnG9gNHvY4j0iWBThJMMLN+tJbM8dsfFYpzTpdHEwmBiUP6ATD34eWcOiibouw0vnbBCHwJ2p0ovVOg8sgCVvBxYaxs95gDSsIRSiTejCzIYPaEgSzetI8nV7Tu+5hS0p8pw/t7nEykYyctD+fc0AjlEIl7v/zC6QAcOdbM1HsW8j9/28SU4VO8DSXSCZ3nIdLLpKckcsu5w3ln60EOHDnmdRyRDqk8RHqhUwa2XlJg7e4aj5OIdEzlIdILnTGkH5mpiTy2TNO2S+8U6CTBGe1uDzvhsdnhCiUS7/qmJPLFSUN4ac1edh7U4bvS+wRa8/hFu9tPnfDYd0OcRUTamTN1KAlmLHh7m9dRRP5BMCcJnnjAuQ5AFwmjwqxUppXm8trGKp15Lr1OoPJwndzu6L6IhNhZw3LYsq+OGxcsU4FIrxLoJMESM3uO1rWM47dpuz+s85eJSCjcNH0YG/fW8twHu3l5bSUzxxd6HUkEADvZXzNmdu7JXuycez3kiUKkrKzMLV++3OsYIj1WXlnLRf/9BgArv3cROX2TPU4kscrMVjjnyrry3EDXMH+9/Q/wNlADrO/NxSESS0YUZHDHJaMBWLH9kMdpRFoFOlT3ATMb13Y7C/gAeAh4z8yujkA+EaH1yKvc9GQeWrrN6ygiQOAd5mc759a23b4B2OScOwU4A/h2WJOJyEdSk3zccs5w3izfz7JtmsxavBeoPBrb3b4IeBbAOadrZopE2JcmDyEvI4Wfv6SLRon3ApXHYTO71MwmANOAlwDMLBFIC3c4EflYWrKPr10wgmXbDvHQ0u1ex5E4F+hQ3VuAe4FC4Ovt1jguAP4azmAi8o++cGYxf121hx88txa/c9wwTUfMizdOeqhuNNOhuhKrWvyO6+a/w+qKat799wtJTfJ5HUliRDCH6p50zcPM7j3Z4865fwkmmIj0nC/BmDN1GDc/tJznPtjN58uKvY4kcSjQZqtbgTXA48BuNJ+VSK9w4Zh8Bman8dKavSoP8USg8hgAfA74AtAM/Al4yjmnM5VEPGRmXDK+kAeXbmNvdQOFWaleR5I4E+gM8wPOuQecc+cDc4BsYK2ZXRuBbCJyErMnDqLF7zjn56/x9ub9XseRONOlKwma2UTg68CXgBeBFWHMJCJdMLYok6e/Oo2+KT7mv7XV6zgSZwLtMP8RcCmwHngMuNM51xyJYCIS2OnF2XyurJj5S7ZSXd9EVlqS15EkTgRa8/gekAWcBtwDrDSzVWa22sxWhT2diAR07sg8mv2OrzyyQmeeS8QE2mGuM5BEerlJw3K4csJAnnlvF+/tPMzEwf28jiRxINAO8+0d/QAVwPTIRBSRk0n0JfCTK8aTnpLII5q2RCIk0JTsmWZ2p5ndZ2YXW6vbgS3A5yMTEcysxMx+b2ZPRuozRaJJekoinz6lkL+s3qNrfkhEBNrn8TAwClgNfBl4BfgscLlz7vKufICZzTezKjNbc8LymWa20cw2m9kdJ3sP59wW59xNXfk8kXj1jYtGUpSVyi0Pr8Dv174PCa9A5VHinJvjnPstcDVQBlzqnHs/iM9YAMxsv8DMfMCvgUuAscDVZjbWzE4xs7+c8JMfxGeJxK0BWWn8ywUj2H/kGBv21nodR2JcoB3mTcdvOOdazGyrcy6ob6Vz7g0zG3rC4rOAzc65LQBm9hitazP30HpocLeY2VxgLsDgwYO7+zYiUev4zvI1u6sZW5TpcRqJZYHWPE4zs5q2n1rg1OO3zaymB587ENjZ7n5F27IOmVl/M3sAmGBmd3b2POfcPOdcmXOuLC8vrwfxRKLToH5pZKUlMX/JVppa/F7HkRgW6Ggrn3Mus+0nwzmX2O52T/6s6WiCxU430rZNk3Krc25429qJiHTg+JFXG/bWsqRcU5ZI+HRpepIwqADaTwU6iNZZe0Wkh2aOKyQrLYk/v7/L6ygSw7wqj2XACDMbZmbJwFXAcx5lEYkpyYkJfGpcAYs2VNGsTVcSJmEvDzN7FFgKjDKzCjO7qW1+rNuAl2mdN+tx59zacGcRiRfnjcqnpqGZ0n9/kaONmo5OQi/Q0VY95py7upPlLwAvhPrzzGwWMKu0tDTUby0SNc4Z+fEBI0s/PMAFYwo8TCOxyKvNVmHjnHveOTc3KyvL6yginklPSWTjf8ykT7KP1zZWeR1HYlDMlYeItEpJ9DF1eH8e+fsOFqtAJMRUHiIx7OazSwC48+nVHGtu8TiNxBKVh0gMm1TSn0dumsSe6gYeelsz7kroqDxEYty00v7MGJ3PL1/dRMWho17HkRih8hCJcWbGT64YT31TC9N/9hr1jdp8JT2n8hCJAwOz0/jsGYMA+PFf1nmcRmJB2M/ziDSd5yHSsZ9/5lQAHn13ByML0rlhmq4yLd0Xc2seOs9DpGMJCcZt57f+UfWj59dp85X0SMyVh4h0bmhuX/548yQApv9skaYukW5TeYjEmcnD+nPJ+EIO1DXy3WfW4JwuWSvBU3mIxJmEBOP+ayZy3ZQhPP3eLsZ8/yW+/th7vLRmr9fRJIrE3A5zEQnMzPj+pWPxO8ei9VW8sq6SZ9/fzcxxhazfW8P2A0fJSE1kSkl/vnfpWIpz+ngdWXoZi9VV1rKyMrd8+XKvY4hEhSPHmrnjqVW8tqGKurYd6RmpidQ2tO4TueL0In50+Xiy0pK8jClhZmYrnHNlXXquykNEjnPOUVlzjJqGJkbkp/PE8gp+8/qHbN1fB8At55Zw5yVjPE4p4RLX5dHuPI+by8vLvY4jEhPe33mYf3t6NZsqa1n8rfMY1E+bsWJRXJfHcVrzEAmt3YfrOfc/X6OpxXHlhIHMnjiQs0fkBX6hRI1gykNHW4lIlxRlp/HV81pPMnzmvV1cN/9dNlXWepxKvKI1DxEJyqbKWuobW7jy/rfwO7h+yhB+eNk4zMzraNJDWvMQkbAZWZDBacXZPHHrVEYXZvDg0u08tXKX17EkwlQeItItZwzpx7P/PI2xAzK554X1NDRprqx4ovIQkW5LTfLxvUvHcqCukS8/uJymFr/XkSRCVB4i0iOTS3I4e0QuSzbvZ+5DKpB4ofIQkR4xMxbccBbXTBrMaxv38ZVHVnKwrtHrWBJmKg8R6TFfgnHXlafwzYtH8rf1lUz8yavcu7D8ozPTJfbEXHmY2Swzm1ddXe11FJG4c9uMEfxg1lj6JPv45aubOP8Xi/nWEx9o2vcYpPM8RCTkWvyOv62v5InlFfxtfSWXjC/kf6+aQHJizP29GlN0noeIeMqXYHxqXCG/vmYCM8cV8uKavZT9x6u8tqHK62gSIioPEQmblEQfD1x7Br+/voz0lERufHAZ9y/erM1YMUDlISJhd8GYAl78+jnMGJXPz1/ayJ1Pr8bvV4FEM5WHiEREVloSv732DOZMHcpjy3byuze3aA0kiukytCISMYm+BH4wayzbDtRxz4sb+OO7O/jMxEF8afIQcvomex1PgqCjrUQk4hqb/Ty2bAcPL91OedUR0lMSKc1PpzQ/nbnnlDCyIMPriHFJF4NC5SESLTbsreH+1z7kYF0j7+88TF1jM7NOLeKaSYPpm5JIVloSA7PTSEjQlO/hpvJA5SESjQ7VNTLvzS0seGsb9e1m6S3ITOFT4wo5Z0QeCQmQl57KuKJMFUqIqTxQeYhEswNHjrGqoprGFj8HjjTy+qYqFm/cx7HmjyddzE1P5rxR+cwYnU9xvz7kpCdTlJWqi1L1QFyXh5nNAmaVlpbeXF5e7nUcEQmRumPNrN9Tg5mx8+BRFm6o4vWNVdQ0NH/0nIzURM4amsPIwgwKM1MpyEwlu08SqUk+stKSKO6XRqJPB5l2Jq7L4ziteYjEvuYWP+/vPMzBukYqa4+xbncN72w5wM5DR2lq+cffbbnpKVw0toAbpg3VTvkOBFMeOlRXRKJWoi+BsqE5/7Dc73ccPNrI3uoGquubaGhqad38Vb6Pp1ZW8Oi7O5h7Tgn/9ukxHqSODSoPEYk5CQlGbnoKuekpn1j++TOLOVjXyN0vrGfeG1uYXJLDjNEFHqWMbtr4JyJxJadvMndfeQql+el8/89rqW/Utde7Q+UhInEnOTGB/7hiPBWH6rnvNR1Y0x0qDxGJS5NL+vOZiYOY98YW3t683+s4UUflISJx69//aQzDcvty3fx3eWL5Tq/jRBWVh4jErZy+yTz5lalMGd6fbz25iv96ZaNm+u0ilYeIxLXM1CTmzzmTq84s5leLNvOvj39Ac4s/8AvjnA7VFZG4l+RL4J7ZpzAwO43/enUTH1Qc5uazS/hCWbHmz+qEzjAXEWnnpTV7+NWizazdXUP/vsn0TUlkRH46543KY+b4AeRlpAR+kyil6UlQeYhI9znn+OvqPbyxaR819c2sqjjM7uoGEgymDs/l+qlDOWtYDllpSV5HDSmVByoPEQkd5xybKo/w1MoK/rRsJ9X1TfgSjOJ+aZw3Kp9zR+WRmZrEiIJ0MlOjt1Diujw0q66IhFNDUwsrth/inS0HWL2rmqVbDtDQ1LqDPclnjB+YxdTh/Tl3ZD4TBmeTFEWz+MZ1eRynNQ8RiYT6xhZW7jjE0cYWlm8/yJLy/WzYW0uL35GYYHyurJjZEwcyoTi7w+ngG5v9rNldzc6DR0lPSWTi4H708+h67ioPVB4i4p2jjc38ddUeFm/cx6vrKmls8ZOcmEBJbl9Skny0+P1kpyXT4nesqjhMXbv5tcxgTGEmpwzM4uyRuZQNyaEwKzUiuVUeqDxEpHc4cqyZ1zZUsWZXNZurjtDsd/gSjIN1jRxr9nPGkGyml+ZSkpdOdX0TS8r3s2L7oY/WZsxgemkuE4qzGZ6fzvTSXPqnh+eIL5UHKg8RiW5NLX7W7q7hpTV7Wbyxik2Vtfjbfl0PzE5jxuh8SvL6MmN0PoNz+oTk8rsqD1QeIhJbGppa2LC3lne2HOCdrQdZ+uEB6ptaN3flZaTQv28ymWlJDM9L564rxnfr5EZdSVBEJMakJvk4vTib04uzueXc4TjnqDhUz6INVayqqKamoYnDRxtZs6s6ImfFqzxERKKQmVGc04frpw715POj5wBkERHpNVQeIiISNJWHiIgETeUhIiJBU3mIiEjQVB4iIhI0lYeIiARN5SEiIkGL2elJzGwfsL3tbhZQ3e7hQPdzgf1hinbiZ4X6dYGe19njHS3vyrL298M5bp3lCeXrTva8YMato+Vefuc6+rxQvkbfue6/rjvfuc4eC8V3bohzLu9kgT/inIv5H2BekPeXRypLqF8X6HmdPd7R8q4sa38/nOPm9dgFM26BxqmT+71u7PSd653fue6MUyf3ezR28bLZ6vkg74dTdz+rq68L9LzOHu9oeVeWxcvYBTNuHS33cty6+3n6zvXO71xnj0X0Oxezm616wsyWuy7OLCkf07h1n8auezRu3dfTsYuXNY9gzfM6QJTSuHWfxq57NG7d16Ox05qHiIgETWseIiISNJWHiIgETeUhIiJBU3mIiEjQVB4BmFlfM3vQzH5nZtd4nSeamFmJmf3ezJ70Oku0MbMr2r5zfzazi73OEy3MbIyZPWBmT5rZV7zOE23aft+tMLNLAz03LsvDzOabWZWZrTlh+Uwz22hmm83sjrbFs4EnnXM3A5dFPGwvE8zYOee2OOdu8iZp7xPk2D3b9p2bA3zBg7i9RpDjtt45dyvweSDuz/8I8ncdwHeAx7vy3nFZHsACYGb7BWbmA34NXAKMBa42s7HAIGBn29NaIpixt1pA18dOPmkBwY/dd9sej2cLCGLczOwyYAmwMLIxe6UFdHHszOxCYB1Q2ZU3jsvycM69ARw8YfFZwOa2v5YbgceAy4EKWgsE4nS82gty7KSdYMbOWv0MeNE5tzLSWXuTYL9zzrnnnHNTgbjfzBzk2J0PTAa+CNxsZif9fZcYhrzRaiAfr2FAa2lMAu4F7jOzfyLy8xFFiw7Hzsz6A3cBE8zsTufcPZ6k6906+97dDlwIZJlZqXPuAS/C9WKdfefOo3VTcwrwQuRjRYUOx845dxuAmc0B9jvn/Cd7E5XHx6yDZc45VwfcEOkwUaazsTsA3BrpMFGms7G7l9Y/XKRjnY3bYmBxZKNEnQ7H7qMbzi3oypvE/WaYdiqA4nb3BwG7PcoSbTR23aex6x6NW/eFZOxUHh9bBowws2FmlgxcBTzncaZoobHrPo1d92jcui8kYxeX5WFmjwJLgVFmVmFmNznnmoHbgJeB9cDjzrm1XubsjTR23aex6x6NW/eFc+w0q66IiAQtLtc8RESkZ1QeIiISNJWHiIgETeUhIiJBU3mIiEjQVB4iIhI0lYdICJjZPWZ2Xtt1OO7o5Dm3mtl1bbfnmFlRZFOKhI7KQyQ0JgHvAOcCb3b0BOfcA865h9ruzgGCKg8z01x00mvoJEGRHjCz/wQ+BQwDPgSGA1tpvYDYj0947g+BI8A2Wq+zsAuoB6bQel2FXwLpwH5gjnNuj5ktBt4GpgHPOef+K9z/J5Gu0F8yIj3gnPuWmT0BXAv8K7DYOTctwGueNLPbgG8655abWRLwK+By59w+M/sCrVPZ39j2kmzn3Llh/G+IBE3lIdJzE4D3gdG0XoktWKOA8cCrZgbgA/a0e/xPPcwnEnIqD5FuMrPTad38NIjWTU19Whfb+8AU51x9V98KWOucm9LJ43U9SyoSetphLtJNzrn3nXOnA5to3WexCPiUc+70LhRHLZDRdnsjkGdmUwDMLMnMxoUptkhIqDxEesDM8oBDbZfsHO2c6+pmqwXAA21rKT7gs8DPzOwDWjeBTQ19WpHQ0dFWIiISNK15iIhI0FQeIiISNJWHiIgETeUhIiJBU3mIiEjQVB4iIhI0lYeIiATt/wO+yqCx4NYnMQAAAABJRU5ErkJggg==\n",
-      "text/plain": [
-       "<Figure size 432x288 with 1 Axes>"
-      ]
-     },
-     "metadata": {
-      "needs_background": "light"
-     },
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "plt.plot(job[\"output/log/rmse_f_comp\"])\n",
-    "plt.xlabel(\"# iter\")\n",
-    "plt.ylabel(\"RMSE F_i, eV/A\")\n",
-    "plt.loglog()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "f09f50f6",
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "markdown",
-   "id": "f23dd5c8",
-   "metadata": {},
-   "source": [
-    "load DataFrame with predictions"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 52,
-   "id": "0acc3ed8",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "pred_df = job.predicted_data"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 53,
-   "id": "604da991",
-   "metadata": {},
-   "outputs": [],
-   "source": [
-    "pred_df[\"energy_pred_per_atom\"] = pred_df[\"energy_pred\"]/pred_df[\"NUMBER_OF_ATOMS\"]"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 54,
-   "id": "0456dfe6",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "Text(0, 0.5, 'ACE E, eV/atom')"
-      ]
-     },
-     "execution_count": 54,
-     "metadata": {},
-     "output_type": "execute_result"
-    },
-    {
-     "data": {
-      "image/png": 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\n",
-      "text/plain": [
-       "<Figure size 432x288 with 1 Axes>"
-      ]
-     },
-     "metadata": {
-      "needs_background": "light"
-     },
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "plt.scatter(pred_df[\"energy_corrected_per_atom\"], pred_df[\"energy_pred_per_atom\"])\n",
-    "plt.xlabel(\"DFT E, eV/atom\")\n",
-    "plt.ylabel(\"ACE E, eV/atom\")"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 55,
-   "id": "07e559d1",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "Text(0, 0.5, 'ACE F_i, eV/A')"
-      ]
-     },
-     "execution_count": 55,
-     "metadata": {},
-     "output_type": "execute_result"
-    },
-    {
-     "data": {
-      "image/png": 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\n",
-      "text/plain": [
-       "<Figure size 432x288 with 1 Axes>"
-      ]
-     },
-     "metadata": {
-      "needs_background": "light"
-     },
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "plt.scatter(np.vstack(pred_df[\"forces\"]),  np.vstack(pred_df[\"forces_pred\"]))\n",
-    "plt.xlabel(\"DFT F_i, eV/A\")\n",
-    "plt.ylabel(\"ACE F_i, eV/A\")"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "43303071",
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "markdown",
-   "id": "a400fd18",
-   "metadata": {},
-   "source": [
-    "Check more in `job.working_directory`/report folder"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 43,
-   "id": "06ddc750",
-   "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "train_E-dE-dist.png  train_EF-pairplots.png  train_Fi-dFi-dist.png\r\n",
-      "train_E-dE-nn.png    train_F-dF-dist.png\r\n"
-     ]
-    }
-   ],
-   "source": [
-    "! ls {job.working_directory}/report"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "aeea434a",
-   "metadata": {},
-   "source": [
-    "# Get LAMMPS potential "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 34,
-   "id": "a739431f",
-   "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "<div>\n",
-       "<style scoped>\n",
-       "    .dataframe tbody tr th:only-of-type {\n",
-       "        vertical-align: middle;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe tbody tr th {\n",
-       "        vertical-align: top;\n",
-       "    }\n",
-       "\n",
-       "    .dataframe thead th {\n",
-       "        text-align: right;\n",
-       "    }\n",
-       "</style>\n",
-       "<table border=\"1\" class=\"dataframe\">\n",
-       "  <thead>\n",
-       "    <tr style=\"text-align: right;\">\n",
-       "      <th></th>\n",
-       "      <th>Config</th>\n",
-       "      <th>Filename</th>\n",
-       "      <th>Model</th>\n",
-       "      <th>Name</th>\n",
-       "      <th>Species</th>\n",
-       "    </tr>\n",
-       "  </thead>\n",
-       "  <tbody>\n",
-       "    <tr>\n",
-       "      <th>0</th>\n",
-       "      <td>[pair_style pace\\n, pair_coeff  * * /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/output_potential.yace Al Li\\n]</td>\n",
-       "      <td></td>\n",
-       "      <td>ACE</td>\n",
-       "      <td>pacemaker_job</td>\n",
-       "      <td>[Al, Li]</td>\n",
-       "    </tr>\n",
-       "  </tbody>\n",
-       "</table>\n",
-       "</div>"
-      ],
-      "text/plain": [
-       "                                                                                                                                                                                    Config  \\\n",
-       "0  [pair_style pace\\n, pair_coeff  * * /home/users/lysogy36/PycharmProjects/pyiron2021/pyiron_contrib/workshop_data/unpack/pacemaker_job_hdf5/pacemaker_job/output_potential.yace Al Li\\n]   \n",
-       "\n",
-       "  Filename Model           Name   Species  \n",
-       "0            ACE  pacemaker_job  [Al, Li]  "
-      ]
-     },
-     "execution_count": 34,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "lammps_potential = job.get_lammps_potential()\n",
-    "lammps_potential"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "id": "7d6534da",
-   "metadata": {},
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python (pyiron2022)",
-   "language": "python",
-   "name": "pyiron2022"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 3
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython3",
-   "version": "3.9.12"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 5
-}

From cd42c03d5a5df23236da5c52aed64fa7f85936b4 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Fri, 3 Jun 2022 02:22:35 +0200
Subject: [PATCH 248/434] Allow to pass delete_existing_job to
 TrainingContainer.sample

---
 .../atomistics/atomistics/job/trainingcontainer.py          | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 427c24679..6f651f248 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -238,7 +238,8 @@ def from_hdf(self, hdf=None, group_name=None):
                 self.input.from_hdf(self.project_hdf5, "parameters")
 
     def sample(
-        self, name: str, selector: Callable[[StructureStorage, int], bool]
+        self, name: str, selector: Callable[[StructureStorage, int], bool],
+        delete_existing_job: bool = False
     ) -> "TrainingContainer":
         """
         Create a new TrainingContainer with structures filtered by selector.
@@ -250,6 +251,7 @@ def sample(
         Args:
             name (str): name of the new TrainingContainer
             selector (Callable[[StructureStorage, int], bool]): callable that selects structure to include
+            delete_existing_job (bool): if job with name exist, remove it first
 
         Returns:
             :class:`.TrainingContainer`: new container with selected structures
@@ -257,7 +259,7 @@ def sample(
         Raises:
             ValueError: if a job with the given `name` already exists.
         """
-        cont = self.project.create.job.TrainingContainer(name)
+        cont = self.project.create.job.TrainingContainer(name, delete_existing_job=delete_existing_job)
         if not cont.status.initialized:
             raise ValueError(f"Job '{name}' already exists with status: {cont.status}!")
         cont._container = self._container.sample(selector)

From 7cc85203e7f83445bd5996bafa0faa13e38aa796 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Fri, 3 Jun 2022 02:24:07 +0200
Subject: [PATCH 249/434] Add error to sample if called on unfinished job

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 6f651f248..27d5f47e0 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -259,6 +259,8 @@ def sample(
         Raises:
             ValueError: if a job with the given `name` already exists.
         """
+        if not self.status.finished:
+            raise ValueError(f"Job must be finished, not '{self.status}'!")
         cont = self.project.create.job.TrainingContainer(name, delete_existing_job=delete_existing_job)
         if not cont.status.initialized:
             raise ValueError(f"Job '{name}' already exists with status: {cont.status}!")

From 643b63c7e315789f05c5503d96cc55442694c706 Mon Sep 17 00:00:00 2001
From: Niklas Leimeroth <leimeroth@mm.tu-darmstadt.de>
Date: Fri, 3 Jun 2022 06:46:37 +0200
Subject: [PATCH 250/434] rename to identifier and update doc

---
 .../atomistics/atomistics/job/trainingcontainer.py          | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index ab229aaaf..6b82e362f 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -14,7 +14,7 @@
 
 >>> structure = pr.create.structure.ase_bulk("Fe")
 >>> forces = numpy.array([-1, 1, -1])
->>> container.include_structure(structure, energy=-1.234, forces=forces, name="Fe_bcc")
+>>> container.add_structure(structure, energy=-1.234, forces=forces, identifier="Fe_bcc")
 
 If you have a lot of precomputed structures you may also add them in bulk from a pandas DataFrame
 
@@ -85,7 +85,7 @@ def include_structure(self, structure, energy, forces=None, stress=None, name=No
         self._container.include_structure(structure, energy, forces, stress, name)
 
     def add_structure(
-        self, structure, energy, forces=None, stress=None, name=None, **arrays
+        self, structure, energy, forces=None, stress=None, identifier=None, **arrays
     ):
         """
         Add new structure to structure list and save energy and forces with it.
@@ -101,7 +101,7 @@ def add_structure(
             name (str, optional): name describing the structure
         """
         self._container.add_structure(
-            structure, energy, name=name, forces=forces, stress=stress, **arrays
+            structure, energy, identifier=identifier, forces=forces, stress=stress, **arrays
         )
 
     def include_dataset(self, dataset):

From d8b501fbeffee5a4069a2cab747f0cc0b9934779 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 6 Jun 2022 11:09:47 +0000
Subject: [PATCH 251/434] Bump boto3 from 1.23.10 to 1.24.2

Bumps [boto3](https://github.com/boto/boto3) from 1.23.10 to 1.24.2.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.23.10...1.24.2)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index dba39060b..b65ed17fe 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.23.10', 
+            'boto3==1.24.2', 
             'moto==3.1.11'
         ],
     },

From 20b7d550c5c26610f8de0f57ea8906115b51f6a8 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 6 Jun 2022 11:09:54 +0000
Subject: [PATCH 252/434] Bump moto from 3.1.11 to 3.1.12

Bumps [moto](https://github.com/spulec/moto) from 3.1.11 to 3.1.12.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.11...3.1.12)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index dba39060b..f204fae07 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.23.10', 
-            'moto==3.1.11'
+            'moto==3.1.12'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 8fa88a455adae9b3ef310ac59e897acffae6cf4d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 6 Jun 2022 11:10:03 +0000
Subject: [PATCH 253/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index e01f80665..435b454e6 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.23.10
+- boto3 =1.24.2
 - moto =3.1.11

From 9d0ac3e15855886a83863677ef0e6bbb80e644c2 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 6 Jun 2022 11:10:11 +0000
Subject: [PATCH 254/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index e01f80665..c02e1f170 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.23.10
-- moto =3.1.11
+- moto =3.1.12

From fe68582deb10461a5e579da20515eb694c41c14f Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Fri, 10 Jun 2022 13:45:14 +0000
Subject: [PATCH 255/434] Use mathrm for units

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index 52cf5c02f..0236d30a4 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -140,7 +140,7 @@ def force_scatter_histogram(self, axis=None):
 
         plt.subplot(1, 2, 1)
         plt.scatter(ft, fp)
-        plt.xlabel("True Forces [eV/$\AA$]")
+        plt.xlabel("True Forces [eV/$\mathrm{\AA}$]")
         plt.ylabel("Predicted Forces [eV/$\AA$]")
         plt.subplot(1, 2, 2)
         plt.hist(ft - fp)

From 0cbb00ec84e932fc86fb342a57203ed5a71f06e5 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 13 Jun 2022 11:08:19 +0000
Subject: [PATCH 256/434] Bump boto3 from 1.24.2 to 1.24.7

Bumps [boto3](https://github.com/boto/boto3) from 1.24.2 to 1.24.7.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.2...1.24.7)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 057ecc82c..6fb2232f9 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.24.2', 
+            'boto3==1.24.7', 
             'moto==3.1.12'
         ],
     },

From 4ab4d969508cc316f72d0c4e2432d37c78ae4c30 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 13 Jun 2022 11:08:34 +0000
Subject: [PATCH 257/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 70e6f5e38..c023d6344 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.24.2
-- moto =3.1.12
\ No newline at end of file
+- boto3 =1.24.7
+- moto =3.1.12

From d761a9f62d60ade39c1b29d4b5a590f8e7cb4f15 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 13 Jun 2022 12:34:04 +0000
Subject: [PATCH 258/434] Bump moto from 3.1.12 to 3.1.13

Bumps [moto](https://github.com/spulec/moto) from 3.1.12 to 3.1.13.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.12...3.1.13)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 6fb2232f9..15f35b262 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.24.7', 
-            'moto==3.1.12'
+            'moto==3.1.13'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 6282ae0afd8f15ad254ee4ece4f6092b21a2a36b Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 13 Jun 2022 12:37:27 +0000
Subject: [PATCH 259/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index c023d6344..cd94b0a06 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.24.7
-- moto =3.1.12
+- moto =3.1.13

From 5d0f8e26b1fc52464f7fbee0cec27776c8bb0338 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Tue, 14 Jun 2022 23:35:45 +0200
Subject: [PATCH 260/434] Only add stress/forces to TrainingContainer if
 defined on structures

---
 .../atomistics/atomistics/job/trainingcontainer.py | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 689dc8c77..dd568e33f 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -551,11 +551,11 @@ class TrainingStorage(StructureStorage):
     def __init__(self):
         super().__init__()
         self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
-        self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
-                       fill=np.nan)
+        # self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
+        #                fill=np.nan)
         # save stress in voigt notation
-        self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
-                       fill=np.nan)
+        # self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
+        #                fill=np.nan)
         self._table_cache = None
         self.to_pandas()
 
@@ -654,6 +654,12 @@ def include_structure(
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
+        if 'forces' in properties:
+            self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
+                           fill=np.nan)
+        if 'stress' in properties:
+            self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
+                           fill=np.nan)
         self.add_structure(structure, identifier=name, energy=energy,
                            **properties)
 

From 2847ceae032da420f04d05b65b26ee23df1d4588 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 10:22:59 +0200
Subject: [PATCH 261/434] Do not fail job when potential parser fails

The current MTP potential parser breaks for multicomponent systems.
This is just a stop gap until I get it fixed.
---
 pyiron_contrib/atomistics/mlip/mlip.py   | 11 ++++++++---
 pyiron_contrib/atomistics/mlip/parser.py |  4 ++--
 2 files changed, 10 insertions(+), 5 deletions(-)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index b70b5f13e..3ccae86ed 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -115,7 +115,7 @@ def potential_dataframe(self, elements=None):
 
     @property
     def potential(self):
-        if self.status.finished:
+        if self.status.finished and self._potential is not None:
             return self._potential
         else:
             raise ValueError("potential only available on successfully finished jobs")
@@ -192,7 +192,11 @@ def collect_output(self):
             _, _, _, _, _, _, grades_lst, job_id_grades_lst, timestep_grades_lst = read_cgfs(file_name)
         else:
             grades_lst, job_id_grades_lst, timestep_grades_lst = [], [], []
-        self._potential.load(os.path.join(self.working_directory, "Trained.mtp_"))
+        try:
+            self._potential.load(os.path.join(self.working_directory, "Trained.mtp_"))
+        except:
+            self.logger.warn('Failed to parse potential file! job.potential will not be available.')
+            self._potential = None
 
         training_store = FlattenedStorage()
         training_store.add_array('energy', dtype=np.float64, shape=(), per='chunk')
@@ -220,7 +224,8 @@ def collect_output(self):
             hdf5_output['timestep_diff'] = timestep_diff_lst
             hdf5_output['job_id_new'] = job_id_new_training_lst
             hdf5_output['timestep_new'] = timestep_new_training_lst
-            self._potential.to_hdf(hdf=hdf5_output)
+            if self._potential is not None:
+                self._potential.to_hdf(hdf=hdf5_output)
             training_store.to_hdf(hdf=hdf5_output, group_name="training_efs")
             testing_store.to_hdf(hdf=hdf5_output, group_name="testing_efs")
 
diff --git a/pyiron_contrib/atomistics/mlip/parser.py b/pyiron_contrib/atomistics/mlip/parser.py
index fe13daa42..ca54d070d 100644
--- a/pyiron_contrib/atomistics/mlip/parser.py
+++ b/pyiron_contrib/atomistics/mlip/parser.py
@@ -63,8 +63,8 @@ def make_list(field_expr, grouped=False):
             + pp.IndentedBlock(
                     radial_func_types \
                             + pp.IndentedBlock(radial_func_coeffs + NL)[1, ...]
-              )
-            )[1, ...]
+              )[1, ...]
+            )
 
     radial_funcs = radial_funcs.set_results_name("funcs")
     radial_funcs = pp.ungroup(radial_funcs).set_results_name("funcs")

From 49feaa80ed7e42076aac9692470b2c995f0cf2d0 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 10:26:00 +0200
Subject: [PATCH 262/434] Add arrays in add_structure; check whether they exist
 first

---
 .../atomistics/job/trainingcontainer.py        | 18 +++++++-----------
 1 file changed, 7 insertions(+), 11 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index dd568e33f..a179f61b8 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -551,11 +551,6 @@ class TrainingStorage(StructureStorage):
     def __init__(self):
         super().__init__()
         self.add_array("energy", dtype=np.float64, per="chunk", fill=np.nan)
-        # self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
-        #                fill=np.nan)
-        # save stress in voigt notation
-        # self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
-        #                fill=np.nan)
         self._table_cache = None
         self.to_pandas()
 
@@ -654,12 +649,6 @@ def include_structure(
             stress (6 array of float, optional): per structure stresses in voigt notation
             name (str, optional): name describing the structure
         """
-        if 'forces' in properties:
-            self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
-                           fill=np.nan)
-        if 'stress' in properties:
-            self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
-                           fill=np.nan)
         self.add_structure(structure, identifier=name, energy=energy,
                            **properties)
 
@@ -670,6 +659,13 @@ def add_structure(
         identifier=None,
         **arrays
     ) -> None:
+        if "forces" in properties and not self._container.has_array("forces"):
+            self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
+                           fill=np.nan)
+        if "stress" in properties and not self._container.has_array("stress"):
+            # save stress in voigt notation
+            self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
+                           fill=np.nan)
         super().add_structure(structure, identifier=identifier, energy=energy,
                               **arrays)
 

From 76aa76db17387f04f72d4253c87008d4504eeff0 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 10:58:39 +0200
Subject: [PATCH 263/434] Fix typo

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index a179f61b8..32b18142a 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -659,10 +659,10 @@ def add_structure(
         identifier=None,
         **arrays
     ) -> None:
-        if "forces" in properties and not self._container.has_array("forces"):
+        if "forces" in arrays and not self._container.has_array("forces"):
             self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
                            fill=np.nan)
-        if "stress" in properties and not self._container.has_array("stress"):
+        if "stress" in arrays and not self._container.has_array("stress"):
             # save stress in voigt notation
             self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
                            fill=np.nan)

From 63b3d775f17c8d6ac78729190f3434aef5aa4ac1 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 11:02:01 +0200
Subject: [PATCH 264/434] Do not write nans to Mlip input files

---
 pyiron_contrib/atomistics/mlip/mlip.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index b70b5f13e..79a2757a5 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -369,6 +369,8 @@ def _write_configurations(self, file_name='training.cfg', cwd=None, respect_step
                     if job._container.has_array("stress"):
                         volume = np.abs(np.linalg.det(cell_lst[-1]))
                         stress_lst.append(job._container.get_array("stress", time_step) * volume)
+                        if np.isnan(stress_lst[-1]):
+                            stress_lst[-1] = None
                     track_lst.append(str(ham.job_id) + '_' + str(time_step))
                 continue
             original_dict = {el: ind for ind, el in enumerate(sorted(ham['input/structure/species']))}

From be4d82530ced175a4e5bcd6d6b92b37823f0de1e Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 11:20:48 +0200
Subject: [PATCH 265/434] More typos

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 32b18142a..22e40a261 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -659,10 +659,10 @@ def add_structure(
         identifier=None,
         **arrays
     ) -> None:
-        if "forces" in arrays and not self._container.has_array("forces"):
+        if "forces" in arrays and not self.has_array("forces"):
             self.add_array("forces", shape=(3,), dtype=np.float64, per="element",
                            fill=np.nan)
-        if "stress" in arrays and not self._container.has_array("stress"):
+        if "stress" in arrays and not self.has_array("stress"):
             # save stress in voigt notation
             self.add_array("stress", shape=(6,), dtype=np.float64, per="chunk",
                            fill=np.nan)

From c0f3d4e1c5ba50fb55cf44f4bc1deac8fd8f2c40 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 11:46:36 +0200
Subject: [PATCH 266/434] Do not export forces/stress in pandas if not defined
 on storage

---
 .../atomistics/atomistics/job/trainingcontainer.py          | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 22e40a261..aca8aabb1 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -575,10 +575,12 @@ def to_pandas(self):
                     "name": [self.get_array("identifier", i) for i in range(len(self))],
                     "atoms": [self.get_structure(i) for i in range(len(self))],
                     "energy": [self.get_array("energy", i) for i in range(len(self))],
-                    "forces": [self.get_array("forces", i) for i in range(len(self))],
-                    "stress": [self.get_array("stress", i) for i in range(len(self))],
                 }
             )
+            if self.has_array("forces"):
+                self._table_cache["forces"] = [self.get_array("forces", i) for i in range(len(self))]
+            if self.has_array("stress"):
+                self._table_cache["stress"] = [self.get_array("stress", i) for i in range(len(self))]
             self._table_cache["number_of_atoms"] = [
                 len(s) for s in self._table_cache.atoms
             ]

From 444f8b44ae87db40d8dfe0b6d0d0e9cb0f9d982c Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 11:53:41 +0200
Subject: [PATCH 267/434] Throw error in to_list if no forces present

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index aca8aabb1..634f7ac2b 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -716,6 +716,8 @@ def to_list(self, filter_function=None):
             data_table = filter_function(data_table)
         structure_list = data_table.atoms.to_list()
         energy_list = data_table.energy.to_list()
+        if "forces" not in data_table.columns:
+            raise ValueError("no forces defined in storage; call to_dict() instead.")
         force_list = data_table.forces.to_list()
         num_atoms_list = data_table.number_of_atoms.to_list()
 

From dfde100e76684c1063781cae615a8080374e437f Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 15 Jun 2022 12:06:02 +0200
Subject: [PATCH 268/434] Check array correctly

---
 pyiron_contrib/atomistics/mlip/mlip.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index 79a2757a5..e87fc225b 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -369,7 +369,7 @@ def _write_configurations(self, file_name='training.cfg', cwd=None, respect_step
                     if job._container.has_array("stress"):
                         volume = np.abs(np.linalg.det(cell_lst[-1]))
                         stress_lst.append(job._container.get_array("stress", time_step) * volume)
-                        if np.isnan(stress_lst[-1]):
+                        if np.isnan(stress_lst[-1]).any():
                             stress_lst[-1] = None
                     track_lst.append(str(ham.job_id) + '_' + str(time_step))
                 continue

From eade1fdd62c078cf276d12b07bf9ca7dd32b528d Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 20 Jun 2022 11:13:03 +0000
Subject: [PATCH 269/434] Bump boto3 from 1.24.7 to 1.24.12

Bumps [boto3](https://github.com/boto/boto3) from 1.24.7 to 1.24.12.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.7...1.24.12)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 15f35b262..d70efb93b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.2'],
         'generic': [
-            'boto3==1.24.7', 
+            'boto3==1.24.12', 
             'moto==3.1.13'
         ],
     },

From 9bbfb5d9bb6840e5b2210ea4c562831a7389f6e2 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 20 Jun 2022 11:13:23 +0000
Subject: [PATCH 270/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index cd94b0a06..fbf050f7f 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.2
 - randspg =0.0.1
-- boto3 =1.24.7
+- boto3 =1.24.12
 - moto =3.1.13

From 0f6a2702c3e974e025cd32c02fec7ac1b3c6cbf6 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 20 Jun 2022 13:23:48 +0000
Subject: [PATCH 271/434] Bump moto from 3.1.13 to 3.1.14

Bumps [moto](https://github.com/spulec/moto) from 3.1.13 to 3.1.14.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.13...3.1.14)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index d70efb93b..d1b272168 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.2'],
         'generic': [
             'boto3==1.24.12', 
-            'moto==3.1.13'
+            'moto==3.1.14'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 998aab7d837cd655dba6e110044b2a955e64b799 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 20 Jun 2022 13:29:57 +0000
Subject: [PATCH 272/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index fbf050f7f..f77c76fbe 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.2
 - randspg =0.0.1
 - boto3 =1.24.12
-- moto =3.1.13
+- moto =3.1.14

From e1a9b1afabedeb468cf2afa574b75b258e478ce9 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 20 Jun 2022 13:47:52 +0000
Subject: [PATCH 273/434] Bump scikit-image from 0.19.2 to 0.19.3

Bumps [scikit-image](https://github.com/scikit-image/scikit-image) from 0.19.2 to 0.19.3.
- [Release notes](https://github.com/scikit-image/scikit-image/releases)
- [Changelog](https://github.com/scikit-image/scikit-image/blob/main/RELEASE.txt)
- [Commits](https://github.com/scikit-image/scikit-image/compare/v0.19.2...v0.19.3)

---
updated-dependencies:
- dependency-name: scikit-image
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index d1b272168..71c79c4e4 100644
--- a/setup.py
+++ b/setup.py
@@ -47,7 +47,7 @@
             'fenics==2019.1.0',
             'mshr==2019.1.0',
         ],
-        'image': ['scikit-image==0.19.2'],
+        'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.12', 
             'moto==3.1.14'

From d7b757846f46ffccd90b805433abccf1395fd5e8 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 20 Jun 2022 13:48:09 +0000
Subject: [PATCH 274/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index f77c76fbe..3ca5ab4a3 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -12,7 +12,7 @@ dependencies:
 - pyparsing =3.0.9
 - scipy =1.8.1
 - seaborn =0.11.2
-- scikit-image =0.19.2
+- scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.12
 - moto =3.1.14

From 35851cf52e1f7b5529797a47a2bdc4936a51cd90 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 27 Jun 2022 11:07:11 +0000
Subject: [PATCH 275/434] Bump moto from 3.1.14 to 3.1.15

Bumps [moto](https://github.com/spulec/moto) from 3.1.14 to 3.1.15.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.14...3.1.15)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 71c79c4e4..66e1735f5 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.12', 
-            'moto==3.1.14'
+            'moto==3.1.15'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 0ddb43d202aece99c7f1e4c3ce99a60000bf426b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 27 Jun 2022 11:07:20 +0000
Subject: [PATCH 276/434] Bump pyiron-base from 0.5.13 to 0.5.14

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.13 to 0.5.14.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.13...pyiron_base-0.5.14)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 71c79c4e4..b6a8affea 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.22.4',
-        'pyiron_base==0.5.13',
+        'pyiron_base==0.5.14',
         'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From e07142317fe0be843b65f463194f8d696088ae61 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 27 Jun 2022 11:13:23 +0000
Subject: [PATCH 277/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3ca5ab4a3..e449d86c0 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.12
-- moto =3.1.14
+- moto =3.1.15

From 6afa84271dd0320c7bc509dfb4bd3ebd787179b8 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 27 Jun 2022 11:15:29 +0000
Subject: [PATCH 278/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3ca5ab4a3..bd73debf8 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.22.4
-- pyiron_base =0.5.13
+- pyiron_base =0.5.14
 - pyiron_atomistics =0.2.47
 - pyparsing =3.0.9
 - scipy =1.8.1

From b402366f6e9c02ea331df88cfe24a7558a997b27 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 27 Jun 2022 12:30:35 +0000
Subject: [PATCH 279/434] Bump pyiron-atomistics from 0.2.47 to 0.2.48

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.47 to 0.2.48.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.47...pyiron_atomistics-0.2.48)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index af487858c..4702f6cc4 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.47',
+            'pyiron_atomistics==0.2.48',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 96a30ada52c3c57150153d349d290714ec9151a2 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 27 Jun 2022 12:30:45 +0000
Subject: [PATCH 280/434] Bump boto3 from 1.24.12 to 1.24.17

Bumps [boto3](https://github.com/boto/boto3) from 1.24.12 to 1.24.17.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.12...1.24.17)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index af487858c..d7e83a731 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.12', 
+            'boto3==1.24.17', 
             'moto==3.1.15'
         ],
     },

From 66709d45b937498644f129357f0c7c005d3f33bd Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 27 Jun 2022 12:30:47 +0000
Subject: [PATCH 281/434] Bump numpy from 1.22.4 to 1.23.0

Bumps [numpy](https://github.com/numpy/numpy) from 1.22.4 to 1.23.0.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/HOWTO_RELEASE.rst)
- [Commits](https://github.com/numpy/numpy/compare/v1.22.4...v1.23.0)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index af487858c..8b9c0c194 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.2',
-        'numpy==1.22.4',
+        'numpy==1.23.0',
         'pyiron_base==0.5.14',
         'scipy==1.8.1',
         'seaborn==0.11.2',

From 8a38701bb17d309f0f9efb513f93cecbe3096d7a Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 27 Jun 2022 12:30:51 +0000
Subject: [PATCH 282/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 251019c56..8e1ff5699 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.22.4
 - pyiron_base =0.5.14
-- pyiron_atomistics =0.2.47
+- pyiron_atomistics =0.2.48
 - pyparsing =3.0.9
 - scipy =1.8.1
 - seaborn =0.11.2

From 682aa12f9e170dab52cfe04f2fb36ed00402f5c2 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 27 Jun 2022 12:32:04 +0000
Subject: [PATCH 283/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 251019c56..3c9769f08 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.12
+- boto3 =1.24.17
 - moto =3.1.15

From 1bbd381db60568aaf15b34d9b3be8873ecf685da Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 27 Jun 2022 12:38:55 +0000
Subject: [PATCH 284/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 251019c56..46344e905 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.5.2
-- numpy =1.22.4
+- numpy =1.23.0
 - pyiron_base =0.5.14
 - pyiron_atomistics =0.2.47
 - pyparsing =3.0.9

From 6e1ed8d4ea591bed3b9938193667a8701600734b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Jul 2022 11:10:05 +0000
Subject: [PATCH 285/434] Bump pyiron-base from 0.5.14 to 0.5.15

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.14 to 0.5.15.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.14...pyiron_base-0.5.15)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index efeb71526..da32ac798 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.0',
-        'pyiron_base==0.5.14',
+        'pyiron_base==0.5.15',
         'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From 139f848739ddfe9f5d7f50aa39c017a551fcbe90 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Jul 2022 11:10:12 +0000
Subject: [PATCH 286/434] Bump boto3 from 1.24.17 to 1.24.22

Bumps [boto3](https://github.com/boto/boto3) from 1.24.17 to 1.24.22.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.17...1.24.22)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index efeb71526..f3678fbe2 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.17', 
+            'boto3==1.24.22', 
             'moto==3.1.15'
         ],
     },

From 4a48903f4a49b6c2cb473caa0d57e64bcd2281eb Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Jul 2022 11:10:30 +0000
Subject: [PATCH 287/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index e95a33d85..6be3efea0 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.0
-- pyiron_base =0.5.14
+- pyiron_base =0.5.15
 - pyiron_atomistics =0.2.48
 - pyparsing =3.0.9
 - scipy =1.8.1

From 32fa9cccc2fe9384eb9091b445ba2658c28a4087 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Jul 2022 11:10:44 +0000
Subject: [PATCH 288/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index e95a33d85..d1ccd11a5 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.17
+- boto3 =1.24.22
 - moto =3.1.15

From 7aa3648108de76021c44e6a9ba3b22df97862b73 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 4 Jul 2022 11:52:17 +0000
Subject: [PATCH 289/434] Bump moto from 3.1.15 to 3.1.16

Bumps [moto](https://github.com/spulec/moto) from 3.1.15 to 3.1.16.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.15...3.1.16)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index de49b7fd2..47c187bc7 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.22', 
-            'moto==3.1.15'
+            'moto==3.1.16'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From cf4623ec683a8b47bedf6ef19cece73e18b272f8 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 4 Jul 2022 12:02:15 +0000
Subject: [PATCH 290/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 562fbfa78..a1d08d8fe 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.22
-- moto =3.1.15
+- moto =3.1.16

From 1838397c737844e0f328a35642fb72972d199f64 Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Thu, 7 Jul 2022 21:46:42 +0200
Subject: [PATCH 291/434] Add Docs workflow

---
 .github/workflows/docs.yml | 37 +++++++++++++++++++++++++++++++++++++
 1 file changed, 37 insertions(+)
 create mode 100644 .github/workflows/docs.yml

diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
new file mode 100644
index 000000000..97cfc21cf
--- /dev/null
+++ b/.github/workflows/docs.yml
@@ -0,0 +1,37 @@
+# This workflow is used to test, if the documentation can build
+
+name: Docs
+
+on:
+  push:
+    branches: [ master ]
+  pull_request:
+    branches: [ master ]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v2
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        python-version: "3.10"
+        mamba-version: "*"
+        channels: conda-forge
+        channel-priority: strict
+        auto-update-conda: true  
+        environment-file: .ci_support/environment.yml
+    - name: Setup
+      shell: bash -l {0}
+      run: |
+        python .ci_support/pyironconfig.py
+        pip install --no-deps .
+        conda env update --name test --file docs/environment.yml
+    - name: Documentation
+      shell: bash -l {0}
+      run: |
+        mkdir public_html; cd docs
+        sphinx-build -b html ./ ../public_html || exit 1;
+        cd ..

From 3a62f6b87d8d62755a17ecb3a4684cd089ca13be Mon Sep 17 00:00:00 2001
From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com>
Date: Fri, 8 Jul 2022 11:37:44 +0200
Subject: [PATCH 292/434] Update .readthedocs.yml

---
 .readthedocs.yml | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/.readthedocs.yml b/.readthedocs.yml
index 5cd4f83c6..cf20a64f1 100644
--- a/.readthedocs.yml
+++ b/.readthedocs.yml
@@ -5,20 +5,21 @@
 # Required
 version: 2
 
+build:
+  os: "ubuntu-20.04"
+  tools:
+    python: "mambaforge-4.10"
+    
 # Build documentation in the docs/ directory with Sphinx
 sphinx:
   configuration: docs/conf.py
 
-# Optionally build your docs in additional formats such as PDF and ePub
-formats: []
-
 # Install pyiron from conda 
 conda:
   environment: docs/environment.yml
 
 # Optionally set the version of Python and requirements required to build your docs
 python:
-  version: 3.7
   install:
     - method: pip
       path: .

From e298474e867b4af80f055f441778290943d3d46c Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Jul 2022 11:12:51 +0000
Subject: [PATCH 293/434] Bump boto3 from 1.24.22 to 1.24.26

Bumps [boto3](https://github.com/boto/boto3) from 1.24.22 to 1.24.26.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.22...1.24.26)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 47c187bc7..39f7cc260 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.22', 
+            'boto3==1.24.26', 
             'moto==3.1.16'
         ],
     },

From a94b1636d26d8a9c13ec86e9755f946bc7cf277b Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Jul 2022 11:13:08 +0000
Subject: [PATCH 294/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index a1d08d8fe..9ba94bf52 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.22
+- boto3 =1.24.26
 - moto =3.1.16

From 55b9210bf87f7a0a441693fb3500ca5b21c49968 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Jul 2022 11:13:11 +0000
Subject: [PATCH 295/434] Bump numpy from 1.23.0 to 1.23.1

Bumps [numpy](https://github.com/numpy/numpy) from 1.23.0 to 1.23.1.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/RELEASE_WALKTHROUGH.rst)
- [Commits](https://github.com/numpy/numpy/compare/v1.23.0...v1.23.1)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 47c187bc7..5825fe119 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.2',
-        'numpy==1.23.0',
+        'numpy==1.23.1',
         'pyiron_base==0.5.15',
         'scipy==1.8.1',
         'seaborn==0.11.2',

From 1288843fa6734865d42dc3ac04b1951e9b67525b Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Jul 2022 11:27:22 +0000
Subject: [PATCH 296/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index a1d08d8fe..a351c4a06 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.5.2
-- numpy =1.23.0
+- numpy =1.23.1
 - pyiron_base =0.5.15
 - pyiron_atomistics =0.2.48
 - pyparsing =3.0.9

From 7dff0fda3fbec4e5f72d09caabe2a09a625479f5 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Jul 2022 13:05:53 +0000
Subject: [PATCH 297/434] Bump pyiron-base from 0.5.15 to 0.5.16

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.15 to 0.5.16.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.15...pyiron_base-0.5.16)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 1d0a5015b..ec7052c8f 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.1',
-        'pyiron_base==0.5.15',
+        'pyiron_base==0.5.16',
         'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From a685eaeefa4bb842482c6a67062254e47b4ddfe2 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Jul 2022 13:12:36 +0000
Subject: [PATCH 298/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index d9eca7da1..d78856c45 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.1
-- pyiron_base =0.5.15
+- pyiron_base =0.5.16
 - pyiron_atomistics =0.2.48
 - pyparsing =3.0.9
 - scipy =1.8.1

From f32b2360e7accc91328b22d7912cf92f7773a37f Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 11 Jul 2022 13:22:36 +0000
Subject: [PATCH 299/434] Bump pyiron-atomistics from 0.2.48 to 0.2.49

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.48 to 0.2.49.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.48...pyiron_atomistics-0.2.49)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index ec7052c8f..90d38b6e6 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.48',
+            'pyiron_atomistics==0.2.49',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 38ae77aa83ef580c7aec01a5427f6b078b6865eb Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 11 Jul 2022 13:22:55 +0000
Subject: [PATCH 300/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index d78856c45..8484c6770 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.23.1
 - pyiron_base =0.5.16
-- pyiron_atomistics =0.2.48
+- pyiron_atomistics =0.2.49
 - pyparsing =3.0.9
 - scipy =1.8.1
 - seaborn =0.11.2

From 1a036e3a50a58a242ec6774097f70b3299168cc3 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 13 Jul 2022 22:29:49 +0200
Subject: [PATCH 301/434] Use private names for storages in PotentialPlots

---
 pyiron_contrib/atomistics/ml/potentialfit.py | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/pyiron_contrib/atomistics/ml/potentialfit.py b/pyiron_contrib/atomistics/ml/potentialfit.py
index fcb7f9cfb..49c5b6009 100644
--- a/pyiron_contrib/atomistics/ml/potentialfit.py
+++ b/pyiron_contrib/atomistics/ml/potentialfit.py
@@ -104,15 +104,15 @@ def get_lammps_potential(self) -> pd.DataFrame:
 
 class PotentialPlots:
     def __init__(self, training_data, predicted_data):
-        self.training_data = training_data
-        self.predicted_data = predicted_data
+        self._training_data = training_data
+        self._predicted_data = predicted_data
 
     def energy_scatter_histogram(self):
         """
         Plots correlation and (training) error histograms.
         """
-        energy_train = self.training_data["energy"] / self.training_data["length"]
-        energy_pred = self.predicted_data["energy"] / self.predicted_data["length"]
+        energy_train = self._training_data["energy"] / self._training_data["length"]
+        energy_pred = self._predicted_data["energy"] / self._predicted_data["length"]
         plt.subplot(1, 2, 1)
         plt.scatter(energy_train, energy_pred)
 
@@ -132,8 +132,8 @@ def force_scatter_histogram(self, axis=None):
             axis (None, int): Whether to plot for an axis or norm
 
         """
-        force_train = self.training_data["forces"]
-        force_pred = self.predicted_data["forces"]
+        force_train = self._training_data["forces"]
+        force_pred = self._predicted_data["forces"]
 
         if axis is None:
             ft = np.linalg.norm(force_train, axis=1)

From 1eeec0ffcd721c10fdf5c588f9a2d305022b3231 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Jul 2022 11:11:11 +0000
Subject: [PATCH 302/434] Bump boto3 from 1.24.26 to 1.24.31

Bumps [boto3](https://github.com/boto/boto3) from 1.24.26 to 1.24.31.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.26...1.24.31)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 90d38b6e6..50b3dfa8e 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.26', 
+            'boto3==1.24.31', 
             'moto==3.1.16'
         ],
     },

From 55b8e7bc665c617a3c0ce1b1cf77f883488ec3a3 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Jul 2022 11:11:23 +0000
Subject: [PATCH 303/434] Bump pyiron-base from 0.5.16 to 0.5.17

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.16 to 0.5.17.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.16...pyiron_base-0.5.17)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 90d38b6e6..480ddbc9a 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.1',
-        'pyiron_base==0.5.16',
+        'pyiron_base==0.5.17',
         'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From ad07bbc4f3e64d7e721ed62d2e7582e598e5b58c Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Jul 2022 11:14:55 +0000
Subject: [PATCH 304/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 8484c6770..0f3b4594e 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.26
+- boto3 =1.24.31
 - moto =3.1.16

From 841658521e5f892fe944a20336da1f81c74b7ef7 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Jul 2022 11:30:29 +0000
Subject: [PATCH 305/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 8484c6770..e14e16fa3 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.1
-- pyiron_base =0.5.16
+- pyiron_base =0.5.17
 - pyiron_atomistics =0.2.49
 - pyparsing =3.0.9
 - scipy =1.8.1

From 626474f5fe7b1b2170bef4f6a1bec8d94cb6ea76 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Jul 2022 12:27:37 +0000
Subject: [PATCH 306/434] Bump pyiron-atomistics from 0.2.49 to 0.2.50

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.49 to 0.2.50.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.49...pyiron_atomistics-0.2.50)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index b07d9616f..1851b03e3 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.49',
+            'pyiron_atomistics==0.2.50',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 12f98859658d9f6d026f4abd0b8cd0b0ae6fb9dd Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 18 Jul 2022 12:34:30 +0000
Subject: [PATCH 307/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 66e090dbf..1d914f54d 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.23.1
 - pyiron_base =0.5.17
-- pyiron_atomistics =0.2.49
+- pyiron_atomistics =0.2.50
 - pyparsing =3.0.9
 - scipy =1.8.1
 - seaborn =0.11.2

From 56a0747335beb9ee49d2edb0d73ef36db594cf8d Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan.janssen@outlook.com>
Date: Thu, 21 Jul 2022 22:29:46 -0600
Subject: [PATCH 308/434] Import only from pyiron_base directly

---
 pyiron_contrib/RDM/storagejob.py                   | 2 +-
 pyiron_contrib/atomistics/atomicrex/interactive.py | 2 +-
 pyiron_contrib/atomistics/runner/job.py            | 2 +-
 pyiron_contrib/atomistics/runner/storageclasses.py | 2 +-
 pyiron_contrib/generic/s3io.py                     | 4 ++--
 tests/RDM/test_storagejob.py                       | 2 +-
 6 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/pyiron_contrib/RDM/storagejob.py b/pyiron_contrib/RDM/storagejob.py
index e9b40c8e8..c10a7bd81 100644
--- a/pyiron_contrib/RDM/storagejob.py
+++ b/pyiron_contrib/RDM/storagejob.py
@@ -3,7 +3,7 @@
 import shutil
 
 from pyiron_base import GenericJob, DataContainer
-from pyiron_base.generic.filedata import FileData
+from pyiron_base import FileData
 from pyiron_contrib.generic.s3io import FileS3IO
 
 
diff --git a/pyiron_contrib/atomistics/atomicrex/interactive.py b/pyiron_contrib/atomistics/atomicrex/interactive.py
index d77df05c9..936b936ee 100644
--- a/pyiron_contrib/atomistics/atomicrex/interactive.py
+++ b/pyiron_contrib/atomistics/atomicrex/interactive.py
@@ -1,7 +1,7 @@
 import posixpath, os, time
 
 from scipy import optimize
-from pyiron_base.job.interactive import InteractiveBase
+from pyiron_base import InteractiveBase
 
 from pyiron_contrib.atomistics.atomicrex.general_input import ScipyAlgorithm
 from pyiron_contrib.atomistics.atomicrex.base import AtomicrexBase
diff --git a/pyiron_contrib/atomistics/runner/job.py b/pyiron_contrib/atomistics/runner/job.py
index d3ec3d5ce..254399f0a 100644
--- a/pyiron_contrib/atomistics/runner/job.py
+++ b/pyiron_contrib/atomistics/runner/job.py
@@ -33,7 +33,7 @@
 from pyiron import Project
 from pyiron_base import ProjectHDFio, FlattenedStorage
 from pyiron_base import state, Executable, GenericJob, DataContainer
-from pyiron_base.generic.object import HasStorage
+from pyiron_base import HasStorage
 
 from pyiron_contrib.atomistics.ml.potentialfit import PotentialFit
 from pyiron_contrib.atomistics.atomistics.job import (TrainingContainer,
diff --git a/pyiron_contrib/atomistics/runner/storageclasses.py b/pyiron_contrib/atomistics/runner/storageclasses.py
index 40237e38c..5daaff5fc 100644
--- a/pyiron_contrib/atomistics/runner/storageclasses.py
+++ b/pyiron_contrib/atomistics/runner/storageclasses.py
@@ -42,7 +42,7 @@
                                       RunnerFitResults,
                                       RunnerWeights, RunnerScaling)
 from pyiron_base import ProjectHDFio
-from pyiron_base.interfaces.has_hdf import HasHDF
+from pyiron_base import HasHDF
 from pyiron_base import FlattenedStorage
 
 from .utils import pad, unpad
diff --git a/pyiron_contrib/generic/s3io.py b/pyiron_contrib/generic/s3io.py
index 973e1bf54..35d77e69a 100644
--- a/pyiron_contrib/generic/s3io.py
+++ b/pyiron_contrib/generic/s3io.py
@@ -8,8 +8,8 @@
 import boto3
 from botocore.client import Config
 
-from pyiron_base.interfaces.has_groups import HasGroups
-from pyiron_base.generic.filedata import load_file, FileDataTemplate
+from pyiron_base import HasGroups
+from pyiron_base import load_file, FileDataTemplate
 
 
 class S3FileData(FileDataTemplate):
diff --git a/tests/RDM/test_storagejob.py b/tests/RDM/test_storagejob.py
index ef98ab19d..4252a616c 100644
--- a/tests/RDM/test_storagejob.py
+++ b/tests/RDM/test_storagejob.py
@@ -8,7 +8,7 @@
 from pyiron_contrib.RDM.storagejob import StorageJob
 from pyiron_contrib.generic.s3io import FileS3IO
 from pyiron_base._tests import TestWithCleanProject
-from pyiron_base.generic.filedata import FileDataTemplate
+from pyiron_base import FileDataTemplate
 
 full_bucket = "full_bucket"
 io_bucket = "io_bucket"

From 2bf6a80dc74cc7793c875babad95c62a1c3e646a Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Fri, 22 Jul 2022 06:49:38 -0600
Subject: [PATCH 309/434] Update environment.yml

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 1d914f54d..e395ae992 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.1
-- pyiron_base =0.5.17
+- pyiron_base =0.5.19
 - pyiron_atomistics =0.2.50
 - pyparsing =3.0.9
 - scipy =1.8.1

From d231804520a85d4c63954c34420e3cfb16a4454d Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Fri, 22 Jul 2022 06:49:57 -0600
Subject: [PATCH 310/434] Update setup.py

---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 1851b03e3..c8cbb9390 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.1',
-        'pyiron_base==0.5.17',
+        'pyiron_base==0.5.19',
         'scipy==1.8.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From 5cf085f43539a5072bafbf69e9625eb24b115861 Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Fri, 22 Jul 2022 08:32:33 -0600
Subject: [PATCH 311/434] Update environment.yml

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index e395ae992..2db23c9ab 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.23.1
 - pyiron_base =0.5.19
-- pyiron_atomistics =0.2.50
+- pyiron_atomistics =0.2.51
 - pyparsing =3.0.9
 - scipy =1.8.1
 - seaborn =0.11.2

From 0f9f2923f7bcf2674ff79e7f848ca0875365185d Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Fri, 22 Jul 2022 08:32:49 -0600
Subject: [PATCH 312/434] Update setup.py

---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c8cbb9390..5b6fe5126 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.50',
+            'pyiron_atomistics==0.2.51',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 93b31db8bee80982767e50e633a99234d1e5b143 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 25 Jul 2022 11:15:55 +0000
Subject: [PATCH 313/434] Bump boto3 from 1.24.31 to 1.24.36

Bumps [boto3](https://github.com/boto/boto3) from 1.24.31 to 1.24.36.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.31...1.24.36)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 5b6fe5126..a0646b337 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.31', 
+            'boto3==1.24.36', 
             'moto==3.1.16'
         ],
     },

From af680af2c25f6452cb76ce6e55fd83cc67ee8361 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 25 Jul 2022 11:16:11 +0000
Subject: [PATCH 314/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 2db23c9ab..b77162931 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.31
+- boto3 =1.24.36
 - moto =3.1.16

From a0233e88c244809121f52f4e7defa8563e142359 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 1 Aug 2022 11:10:14 +0000
Subject: [PATCH 315/434] Bump scipy from 1.8.1 to 1.9.0

Bumps [scipy](https://github.com/scipy/scipy) from 1.8.1 to 1.9.0.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](https://github.com/scipy/scipy/compare/v1.8.1...v1.9.0)

---
updated-dependencies:
- dependency-name: scipy
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index a0646b337..39810dfe6 100644
--- a/setup.py
+++ b/setup.py
@@ -34,7 +34,7 @@
         'matplotlib==3.5.2',
         'numpy==1.23.1',
         'pyiron_base==0.5.19',
-        'scipy==1.8.1',
+        'scipy==1.9.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'
     ],

From c06ef7ff7f97cf9d1d142cc5e045a4ae7a591d33 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 1 Aug 2022 11:11:22 +0000
Subject: [PATCH 316/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index b77162931..a5b6d684f 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -10,7 +10,7 @@ dependencies:
 - pyiron_base =0.5.19
 - pyiron_atomistics =0.2.51
 - pyparsing =3.0.9
-- scipy =1.8.1
+- scipy =1.9.0
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1

From 632a322f89ef70d32b150f755af512e144bc36c5 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 8 Aug 2022 11:06:02 +0000
Subject: [PATCH 317/434] Bump boto3 from 1.24.36 to 1.24.46

Bumps [boto3](https://github.com/boto/boto3) from 1.24.36 to 1.24.46.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.36...1.24.46)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 39810dfe6..3ca06ef53 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.36', 
+            'boto3==1.24.46', 
             'moto==3.1.16'
         ],
     },

From b5e14e00b92d88840eb2dbf5b35547ebdf2fff9e Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 8 Aug 2022 11:06:07 +0000
Subject: [PATCH 318/434] Bump pyiron-base from 0.5.19 to 0.5.20

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.19 to 0.5.20.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.19...pyiron_base-0.5.20)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 39810dfe6..b61b6619c 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.1',
-        'pyiron_base==0.5.19',
+        'pyiron_base==0.5.20',
         'scipy==1.9.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From d0b4ee51c8a80ec795b5aec2c79128235715d45c Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 8 Aug 2022 11:06:22 +0000
Subject: [PATCH 319/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index a5b6d684f..3d40e5c4f 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.36
+- boto3 =1.24.46
 - moto =3.1.16

From 0a956e467cc3080d6b165f7dc88a07c115fa854a Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 8 Aug 2022 11:07:04 +0000
Subject: [PATCH 320/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index a5b6d684f..d4e2521af 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.1
-- pyiron_base =0.5.19
+- pyiron_base =0.5.20
 - pyiron_atomistics =0.2.51
 - pyparsing =3.0.9
 - scipy =1.9.0

From c1d9ec3052843257bae212fad8e51bf91eee26ba Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 8 Aug 2022 11:56:40 +0000
Subject: [PATCH 321/434] Bump moto from 3.1.16 to 3.1.17

Bumps [moto](https://github.com/spulec/moto) from 3.1.16 to 3.1.17.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.16...3.1.17)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 3ca06ef53..0c314232b 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.46', 
-            'moto==3.1.16'
+            'moto==3.1.17'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 9d1b46748b0166065f87610509daefebaa304092 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 8 Aug 2022 11:56:58 +0000
Subject: [PATCH 322/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3d40e5c4f..31f947f81 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.46
-- moto =3.1.16
+- moto =3.1.17

From a6d60f0ca7b8844bb9b003500bd0cd30bf815756 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 8 Aug 2022 12:27:49 +0000
Subject: [PATCH 323/434] Bump pyiron-atomistics from 0.2.51 to 0.2.52

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.51 to 0.2.52.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.51...pyiron_atomistics-0.2.52)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 36d2b698a..22873a170 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.51',
+            'pyiron_atomistics==0.2.52',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 7e52db76dbfcb1c0bedeac6acbd28dad025d8cad Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 8 Aug 2022 12:33:42 +0000
Subject: [PATCH 324/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4232b7e1f..29e2cb9a3 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.23.1
 - pyiron_base =0.5.20
-- pyiron_atomistics =0.2.51
+- pyiron_atomistics =0.2.52
 - pyparsing =3.0.9
 - scipy =1.9.0
 - seaborn =0.11.2

From 333d0b4f3f93f457ce01cc3839b93a86ca98639a Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 15 Aug 2022 11:06:05 +0000
Subject: [PATCH 325/434] Bump pyiron-base from 0.5.20 to 0.5.21

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.20 to 0.5.21.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.20...pyiron_base-0.5.21)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 22873a170..248e835e7 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.1',
-        'pyiron_base==0.5.20',
+        'pyiron_base==0.5.21',
         'scipy==1.9.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From 3a16b04262c7e2f11dbc9c9c9d4ff00cff1078e7 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 15 Aug 2022 11:06:16 +0000
Subject: [PATCH 326/434] Bump boto3 from 1.24.46 to 1.24.51

Bumps [boto3](https://github.com/boto/boto3) from 1.24.46 to 1.24.51.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.46...1.24.51)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 22873a170..97ecb456b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.46', 
+            'boto3==1.24.51', 
             'moto==3.1.17'
         ],
     },

From da511b704c8b631238e80f0b5c47dc8309126a94 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 15 Aug 2022 11:13:29 +0000
Subject: [PATCH 327/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 29e2cb9a3..f076d9a79 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.1
-- pyiron_base =0.5.20
+- pyiron_base =0.5.21
 - pyiron_atomistics =0.2.52
 - pyparsing =3.0.9
 - scipy =1.9.0

From 1c7ad6090652f793c1bb15d7fddfe4a24f54c9d5 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 15 Aug 2022 11:19:40 +0000
Subject: [PATCH 328/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 29e2cb9a3..ae572e091 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.46
+- boto3 =1.24.51
 - moto =3.1.17

From 1c1463d5de60adecb520ec1648ab6cde83de22e7 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 15 Aug 2022 12:34:26 +0000
Subject: [PATCH 329/434] Bump moto from 3.1.17 to 3.1.18

Bumps [moto](https://github.com/spulec/moto) from 3.1.17 to 3.1.18.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.17...3.1.18)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 5fe422f1c..141a7e36e 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.51', 
-            'moto==3.1.17'
+            'moto==3.1.18'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From cf3df56e6bbd50443f036d6cb9042d0761cced37 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 15 Aug 2022 12:41:06 +0000
Subject: [PATCH 330/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index dff71e8a2..3904d7a97 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.51
-- moto =3.1.17
+- moto =3.1.18

From d28b8f81eac5cb085d1c535642a5cf55412261e9 Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Tue, 16 Aug 2022 12:50:06 +0200
Subject: [PATCH 331/434] basic i-pi from my directory

---
 pyiron_contrib/__init__.py    |   1 +
 pyiron_contrib/pimd/piglet.py | 226 ++++++++++++++++++++++++++++++++++
 2 files changed, 227 insertions(+)
 create mode 100644 pyiron_contrib/pimd/piglet.py

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index e4842e156..b811d0f6f 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -45,6 +45,7 @@
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
 JOB_CLASS_DICT['PacemakerJob'] = 'pyiron_contrib.atomistics.pacemaker.job'
+JOB_CLASS_DICT['Piglet'] = 'pyiron_contrib.pimd.piglet'
 
 from ._version import get_versions
 
diff --git a/pyiron_contrib/pimd/piglet.py b/pyiron_contrib/pimd/piglet.py
new file mode 100644
index 000000000..531173c4f
--- /dev/null
+++ b/pyiron_contrib/pimd/piglet.py
@@ -0,0 +1,226 @@
+# coding: utf-8
+# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+
+from pyiron_atomistics.atomistics.job.atomistic import AtomisticGenericJob
+from pyiron_base.storage.datacontainer import DataContainer
+from pyiron_atomistics.lammps.potential import LammpsPotentialFile
+from pyiron_atomistics.lammps.base import Input
+
+import numpy as np
+import xml.etree.ElementTree as ET
+import subprocess
+import os
+import shutil
+
+__author__ = "Raynol Dsouza"
+__copyright__ = "Copyright 2022, Max-Planck-Institut für Eisenforschung GmbH " \
+                "- Computational Materials Design (CM) Department"
+__version__ = "0.0"
+__maintainer__ = "Raynol Dsouza"
+__email__ = "dsouza@mpie.de"
+__status__ = "development"
+__date__ = "Aug 16, 2022"
+
+
+class Piglet(AtomisticGenericJob):
+    
+    def __init__(self, project, job_name):
+        super(Piglet, self).__init__(project, job_name)
+        self.potential_input = Input()
+        self.input = DataContainer(table_name='inp')
+        self.output = DataContainer(table_name='out')
+        self._templates_directory = None
+        
+    @property
+    def templates_directory(self):
+        return self._templates_directory
+    
+    @templates_directory.setter
+    def templates_directory(self, templates_directory):
+        self._templates_directory = templates_directory
+    
+    @property
+    def potential(self):
+        return self.potential_input.potential.df
+        
+    @potential.setter
+    def potential(self, potential_filename):
+        stringtypes = str
+        if isinstance(potential_filename, stringtypes):
+            if ".lmp" in potential_filename:
+                potential_filename = potential_filename.split(".lmp")[0]
+            potential_db = LammpsPotentialFile()
+            potential = potential_db.find_by_name(potential_filename)
+        elif isinstance(potential_filename, pd.DataFrame):
+            potential = potential_filename
+        else:
+            raise TypeError("Potentials have to be strings or pandas dataframes.")
+        self.potential_input.potential.df = potential
+        
+    def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=1., damping_timescale=100., 
+                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None, rdf_r_min=2., rdf_r_max=5.,
+                    rdf_bins=100, rdf_thermalize=50):
+        self.input.temperature = temperature
+        self.input.pressure = pressure
+        self.input.n_beads = n_beads
+        self.input.timestep = timestep
+        self.input.damping_timescale = damping_timescale
+        self.input.n_ionic_steps = n_ionic_steps
+        self.input.n_print = n_print
+        self.input.seed = seed
+        self.input.port = port
+        self.input.A = A
+        self.input.C = C
+        self.input.rdf_r_min = rdf_r_min
+        self.input.rdf_r_max = rdf_r_max
+        self.input.rdf_bins = rdf_bins
+        self.input.rdf_thermalize = rdf_thermalize
+        
+    def write_potential(self):
+        self.potential_input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
+        self.potential_input.potential.copy_pot_files(self.working_directory)
+        
+    def write_init_xyz(self):
+        filepath = self.working_directory + '/init.xyz'
+        self.structure.write(filename=filepath, format='xyz')
+        cell = self.structure.cell.array.diagonal()
+        angle = self.structure.cell.angles()
+        with open(filepath, 'r') as file:
+            data = file.readlines()
+            data[1] = "# CELL(abcABC): " \
+                      + str(cell[0]) + " " + str(cell[1]) + " " + str(cell[2]) + " " \
+                      + str(angle[0]) + " " + str(angle[1]) + " "+str(angle[2]) + \
+                      " positions{angstrom} cell{angstrom}\n"
+        with open(filepath, 'w') as file:
+            file.writelines(data)
+            
+    def write_data_lmp(self):
+        filepath = self.working_directory + '/data.lmp'
+        self.structure.write(filename=filepath, format='lammps-data')
+        
+    def write_input_lmp(self):
+        filepath = self.working_directory + '/input.lmp'
+        mass = self.structure.get_masses()[0]
+        data = "# LAMMPS input file\n\n" + \
+               "atom_style \t atomic\n" + \
+               "units \t metal\n" + \
+               "dimension \t 3\n" + \
+               "boundary \t p p p\n" + \
+               "\n" + \
+               "read_data \t data.lmp\n" + \
+               "mass \t 1 " + str(mass) + "\n\n" + \
+               "include potential.inp\n\n" + \
+               "fix \t 1 all ipi " + self.job_name + " " + str(self.input.port) + " unix\n" + \
+               "run \t 5000000"
+        with open(filepath, 'w') as file:
+            file.writelines(data)
+            
+    def write_ipi_xml(self):
+        tree = ET.parse(self._templates_directory+ '/piglet_template.xml')
+        root = tree.getroot()
+        filepath = self.working_directory + '/ipi_input.xml'
+        for i in range(3):
+            root[0][i].attrib['stride'] = str(self.input.n_print)
+        root[1].text = str(self.input.n_ionic_steps)
+        root[2][0].text = str(self.input.seed)
+        root[3][0].text = self.job_name
+        root[4][0].attrib['nbeads'] = str(self.input.n_beads)
+        root[4][0][0].text = 'init.xyz'
+        root[4][0][1].text = str(self.input.temperature)
+        root[4][2][0][0][0].text = str(self.input.damping_timescale)
+        for i in range(2):
+            root[4][2][0][1][i].attrib['shape'] = str((self.input.n_beads,9,9))
+        root[4][2][0][1][0].text = str(self.input.A)
+        root[4][2][0][1][1].text = str(self.input.C)
+        root[4][2][0][2].text = str(self.input.timestep)
+        root[4][3][0].text = str(self.input.temperature)
+        root[4][3][1].text = str(self.input.pressure)
+        tree.write(filepath)
+        
+    @staticmethod
+    def copy_file(src, dst):
+        shutil.copy(src, dst)
+        
+    def write_shell_scripts(self):
+        self.copy_file(self._templates_directory + '/run_ipi.sh', self.working_directory + '/run_ipi.sh')
+        self.copy_file(self._templates_directory + '/run_rdf.sh', self.working_directory + '/run_rdf.sh')
+        
+    def write_input(self):
+        if not os.path.isdir(self.working_directory): 
+            self.project_hdf5.create_working_directory()
+        self.write_potential()
+        self.write_init_xyz()
+        self.write_data_lmp()
+        self.write_input_lmp()
+        self.write_ipi_xml()
+        self.write_shell_scripts()
+        
+    def collect_rdf(self):
+        f=open(self.working_directory + '/ipi_out.AlAl.rdf.dat', "r")
+        lines=f.readlines()
+        self.output.rdf_r = []
+        self.output.rdf_g_r = []
+        for x in lines:
+            self.output.rdf_r.append(x.split()[0])
+            self.output.rdf_g_r.append(x.split()[1])
+        f.close()
+        self.output.rdf_r = np.array([float(i) for i in self.output.rdf_r])
+        self.output.rdf_g_r = np.array([float(i) for i in self.output.rdf_g_r])
+        
+    def collect_props(self):
+        f=open(self.working_directory + '/ipi_out.out', "r")
+        lines=f.readlines()
+        self.output.time=[]
+        self.output.kinetic=[]
+        self.output.potential=[]
+        self.output.temperature=[]
+        self.output.pressure=[]
+        self.output.volume=[]
+        for x in lines:
+            if not x.startswith('#'):
+                self.output.time.append(x.split()[1])
+                self.output.temperature.append(x.split()[2])
+                self.output.kinetic.append(x.split()[3])
+                self.output.potential.append(x.split()[4])
+                self.output.volume.append(x.split()[5])
+                self.output.pressure.append(x.split()[6])
+        f.close()
+        self.output.time = np.array([float(i) for i in self.output.time])
+        self.output.kinetic = np.array([float(i) for i in self.output.kinetic])
+        self.output.potential = np.array([float(i) for i in self.output.potential])
+        self.output.temperature = np.array([float(i) for i in self.output.temperature])
+        self.output.volume = np.array([float(i) for i in self.output.volume])
+        self.output.pressure = np.array([float(i) for i in self.output.pressure]) 
+        
+    def collect_output(self):
+        self.collect_props()
+        self.collect_rdf()
+        self.compress()
+                        
+    def run_static(self):
+        subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
+        rdf_list = [self.working_directory + '/./run_rdf.sh', 
+                    self.working_directory,
+                    str(self.input.temperature),
+                    self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
+                    str(self.input.rdf_bins),
+                    str(self.input.rdf_r_min), str(self.input.rdf_r_max),
+                    str(self.input.rdf_thermalize)]
+        subprocess.check_call(rdf_list)            
+        self.collect_output()
+        self.to_hdf()
+        
+    def to_hdf(self, hdf=None, group_name=None):
+        super(Piglet, self).to_hdf(hdf=hdf, group_name=group_name)
+        self._structure_to_hdf()
+        self.input.templates_directory = self._templates_directory
+        self.input.to_hdf(self._hdf5)
+        self.output.to_hdf(self._hdf5)
+
+    def from_hdf(self, hdf=None, group_name=None):
+        super(Piglet, self).from_hdf(hdf=hdf, group_name=group_name)
+        self._structure_from_hdf()
+        self.input.from_hdf(self._hdf5)
+        self._templates_directory = self.input.templates_directory
+        self.output.from_hdf(self._hdf5)
\ No newline at end of file

From 74ed7b065a9bbd2bf5e52d1c55cfbe01dbef58ae Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Tue, 16 Aug 2022 19:16:20 +0200
Subject: [PATCH 332/434] seperate rdf method

---
 pyiron_contrib/pimd/piglet.py | 58 +++++++++++++++++------------------
 1 file changed, 29 insertions(+), 29 deletions(-)

diff --git a/pyiron_contrib/pimd/piglet.py b/pyiron_contrib/pimd/piglet.py
index 531173c4f..04b5419e8 100644
--- a/pyiron_contrib/pimd/piglet.py
+++ b/pyiron_contrib/pimd/piglet.py
@@ -59,8 +59,7 @@ def potential(self, potential_filename):
         self.potential_input.potential.df = potential
         
     def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=1., damping_timescale=100., 
-                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None, rdf_r_min=2., rdf_r_max=5.,
-                    rdf_bins=100, rdf_thermalize=50):
+                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
         self.input.temperature = temperature
         self.input.pressure = pressure
         self.input.n_beads = n_beads
@@ -72,10 +71,6 @@ def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=
         self.input.port = port
         self.input.A = A
         self.input.C = C
-        self.input.rdf_r_min = rdf_r_min
-        self.input.rdf_r_max = rdf_r_max
-        self.input.rdf_bins = rdf_bins
-        self.input.rdf_thermalize = rdf_thermalize
         
     def write_potential(self):
         self.potential_input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
@@ -120,7 +115,7 @@ def write_ipi_xml(self):
         tree = ET.parse(self._templates_directory+ '/piglet_template.xml')
         root = tree.getroot()
         filepath = self.working_directory + '/ipi_input.xml'
-        for i in range(3):
+        for i in range(4):
             root[0][i].attrib['stride'] = str(self.input.n_print)
         root[1].text = str(self.input.n_ionic_steps)
         root[2][0].text = str(self.input.seed)
@@ -159,55 +154,60 @@ def write_input(self):
     def collect_rdf(self):
         f=open(self.working_directory + '/ipi_out.AlAl.rdf.dat', "r")
         lines=f.readlines()
-        self.output.rdf_r = []
-        self.output.rdf_g_r = []
+        rdf_r = []
+        rdf_g_r = []
         for x in lines:
-            self.output.rdf_r.append(x.split()[0])
-            self.output.rdf_g_r.append(x.split()[1])
+            rdf_r.append(x.split()[0])
+            rdf_g_r.append(x.split()[1])
         f.close()
-        self.output.rdf_r = np.array([float(i) for i in self.output.rdf_r])
-        self.output.rdf_g_r = np.array([float(i) for i in self.output.rdf_g_r])
+        return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
         
     def collect_props(self):
         f=open(self.working_directory + '/ipi_out.out', "r")
         lines=f.readlines()
         self.output.time=[]
-        self.output.kinetic=[]
-        self.output.potential=[]
         self.output.temperature=[]
-        self.output.pressure=[]
+        self.output.en_kin=[]
+        self.output.en_pot=[]
         self.output.volume=[]
+        self.output.pressure=[]
         for x in lines:
             if not x.startswith('#'):
                 self.output.time.append(x.split()[1])
                 self.output.temperature.append(x.split()[2])
-                self.output.kinetic.append(x.split()[3])
-                self.output.potential.append(x.split()[4])
+                self.output.en_kin.append(x.split()[3])
+                self.output.en_pot.append(x.split()[4])
                 self.output.volume.append(x.split()[5])
                 self.output.pressure.append(x.split()[6])
         f.close()
         self.output.time = np.array([float(i) for i in self.output.time])
-        self.output.kinetic = np.array([float(i) for i in self.output.kinetic])
-        self.output.potential = np.array([float(i) for i in self.output.potential])
         self.output.temperature = np.array([float(i) for i in self.output.temperature])
+        self.output.en_kin = np.array([float(i) for i in self.output.en_kin])
+        self.output.en_pot = np.array([float(i) for i in self.output.en_pot])
         self.output.volume = np.array([float(i) for i in self.output.volume])
-        self.output.pressure = np.array([float(i) for i in self.output.pressure]) 
+        self.output.pressure = np.array([float(i) for i in self.output.pressure])
+        self.output.en_tot = self.output.en_pot + self.output.en_kin
         
     def collect_output(self):
         self.collect_props()
-        self.collect_rdf()
         self.compress()
-                        
-    def run_static(self):
-        subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
+        
+    def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
+        self.decompress()
         rdf_list = [self.working_directory + '/./run_rdf.sh', 
                     self.working_directory,
                     str(self.input.temperature),
                     self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
-                    str(self.input.rdf_bins),
-                    str(self.input.rdf_r_min), str(self.input.rdf_r_max),
-                    str(self.input.rdf_thermalize)]
-        subprocess.check_call(rdf_list)            
+                    str(bins),
+                    str(r_min), str(r_max),
+                    str(thermalize)]
+        subprocess.check_call(rdf_list)
+        rdf_r, rdf_g_r = self.collect_rdf()
+        self.compress()
+        return rdf_r, rdf_g_r
+                        
+    def run_static(self):
+        subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
         self.collect_output()
         self.to_hdf()
         

From 34f04228cc8a21ed5ee7144799999cde4881d17b Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Fri, 19 Aug 2022 23:01:38 +0200
Subject: [PATCH 333/434] create a separate job to run mlips

---
 pyiron_contrib/__init__.py                    |   3 +-
 .../{ => atomistics}/pimd/piglet.py           | 139 +++++-----
 pyiron_contrib/atomistics/pimd/piglet_mlip.py | 243 ++++++++++++++++++
 3 files changed, 323 insertions(+), 62 deletions(-)
 rename pyiron_contrib/{ => atomistics}/pimd/piglet.py (62%)
 create mode 100644 pyiron_contrib/atomistics/pimd/piglet_mlip.py

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index b811d0f6f..f48d29cde 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -45,7 +45,8 @@
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
 JOB_CLASS_DICT['PacemakerJob'] = 'pyiron_contrib.atomistics.pacemaker.job'
-JOB_CLASS_DICT['Piglet'] = 'pyiron_contrib.pimd.piglet'
+JOB_CLASS_DICT['Piglet'] = 'pyiron_contrib.atomistics.pimd.piglet'
+JOB_CLASS_DICT['PigletMlip'] = 'pyiron_contrib.atomistics.pimd.piglet_mlip'
 
 from ._version import get_versions
 
diff --git a/pyiron_contrib/pimd/piglet.py b/pyiron_contrib/atomistics/pimd/piglet.py
similarity index 62%
rename from pyiron_contrib/pimd/piglet.py
rename to pyiron_contrib/atomistics/pimd/piglet.py
index 04b5419e8..b28a554eb 100644
--- a/pyiron_contrib/pimd/piglet.py
+++ b/pyiron_contrib/atomistics/pimd/piglet.py
@@ -8,6 +8,7 @@
 from pyiron_atomistics.lammps.base import Input
 
 import numpy as np
+import pandas as pd
 import xml.etree.ElementTree as ET
 import subprocess
 import os
@@ -27,9 +28,9 @@ class Piglet(AtomisticGenericJob):
     
     def __init__(self, project, job_name):
         super(Piglet, self).__init__(project, job_name)
-        self.potential_input = Input()
-        self.input = DataContainer(table_name='inp')
-        self.output = DataContainer(table_name='out')
+        self.input = Input()
+        self.custom_input = DataContainer(table_name='custom_inp')
+        self.custom_output = DataContainer(table_name='custom_out')
         self._templates_directory = None
         
     @property
@@ -42,7 +43,7 @@ def templates_directory(self, templates_directory):
     
     @property
     def potential(self):
-        return self.potential_input.potential.df
+        return self.input.potential.df
         
     @potential.setter
     def potential(self, potential_filename):
@@ -56,25 +57,25 @@ def potential(self, potential_filename):
             potential = potential_filename
         else:
             raise TypeError("Potentials have to be strings or pandas dataframes.")
-        self.potential_input.potential.df = potential
+        self.input.potential.df = potential
         
     def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=1., damping_timescale=100., 
                     n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
-        self.input.temperature = temperature
-        self.input.pressure = pressure
-        self.input.n_beads = n_beads
-        self.input.timestep = timestep
-        self.input.damping_timescale = damping_timescale
-        self.input.n_ionic_steps = n_ionic_steps
-        self.input.n_print = n_print
-        self.input.seed = seed
-        self.input.port = port
-        self.input.A = A
-        self.input.C = C
+        self.custom_input.temperature = temperature
+        self.custom_input.pressure = pressure
+        self.custom_input.n_beads = n_beads
+        self.custom_input.timestep = timestep
+        self.custom_input.damping_timescale = damping_timescale
+        self.custom_input.n_ionic_steps = n_ionic_steps
+        self.custom_input.n_print = n_print
+        self.custom_input.seed = seed
+        self.custom_input.port = port
+        self.custom_input.A = A
+        self.custom_input.C = C
         
     def write_potential(self):
-        self.potential_input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
-        self.potential_input.potential.copy_pot_files(self.working_directory)
+        self.input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
+        self.input.potential.copy_pot_files(self.working_directory)
         
     def write_init_xyz(self):
         filepath = self.working_directory + '/init.xyz'
@@ -106,7 +107,7 @@ def write_input_lmp(self):
                "read_data \t data.lmp\n" + \
                "mass \t 1 " + str(mass) + "\n\n" + \
                "include potential.inp\n\n" + \
-               "fix \t 1 all ipi " + self.job_name + " " + str(self.input.port) + " unix\n" + \
+               "fix \t 1 all ipi " + self.job_name + " " + str(self.custom_input.port) + " unix\n" + \
                "run \t 5000000"
         with open(filepath, 'w') as file:
             file.writelines(data)
@@ -116,21 +117,21 @@ def write_ipi_xml(self):
         root = tree.getroot()
         filepath = self.working_directory + '/ipi_input.xml'
         for i in range(4):
-            root[0][i].attrib['stride'] = str(self.input.n_print)
-        root[1].text = str(self.input.n_ionic_steps)
-        root[2][0].text = str(self.input.seed)
+            root[0][i].attrib['stride'] = str(self.custom_input.n_print)
+        root[1].text = str(self.custom_input.n_ionic_steps)
+        root[2][0].text = str(self.custom_input.seed)
         root[3][0].text = self.job_name
-        root[4][0].attrib['nbeads'] = str(self.input.n_beads)
+        root[4][0].attrib['nbeads'] = str(self.custom_input.n_beads)
         root[4][0][0].text = 'init.xyz'
-        root[4][0][1].text = str(self.input.temperature)
-        root[4][2][0][0][0].text = str(self.input.damping_timescale)
+        root[4][0][1].text = str(self.custom_input.temperature)
+        root[4][2][0][0][0].text = str(self.custom_input.damping_timescale)
         for i in range(2):
-            root[4][2][0][1][i].attrib['shape'] = str((self.input.n_beads,9,9))
-        root[4][2][0][1][0].text = str(self.input.A)
-        root[4][2][0][1][1].text = str(self.input.C)
-        root[4][2][0][2].text = str(self.input.timestep)
-        root[4][3][0].text = str(self.input.temperature)
-        root[4][3][1].text = str(self.input.pressure)
+            root[4][2][0][1][i].attrib['shape'] = str((self.custom_input.n_beads,9,9))
+        root[4][2][0][1][0].text = str(self.custom_input.A)
+        root[4][2][0][1][1].text = str(self.custom_input.C)
+        root[4][2][0][2].text = str(self.custom_input.timestep)
+        root[4][3][0].text = str(self.custom_input.temperature)
+        root[4][3][1].text = str(self.custom_input.pressure)
         tree.write(filepath)
         
     @staticmethod
@@ -144,6 +145,7 @@ def write_shell_scripts(self):
     def write_input(self):
         if not os.path.isdir(self.working_directory): 
             self.project_hdf5.create_working_directory()
+        super(Piglet, self).write_input()
         self.write_potential()
         self.write_init_xyz()
         self.write_data_lmp()
@@ -163,44 +165,59 @@ def collect_rdf(self):
         return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
         
     def collect_props(self):
-        f=open(self.working_directory + '/ipi_out.out', "r")
+        f = open(self.working_directory + '/ipi_out.out', "r")
         lines=f.readlines()
-        self.output.time=[]
-        self.output.temperature=[]
-        self.output.en_kin=[]
-        self.output.en_pot=[]
-        self.output.volume=[]
-        self.output.pressure=[]
+        time=[]
+        temperature=[]
+        en_kin=[]
+        en_pot=[]
+        volume=[]
+        pressure=[]
         for x in lines:
             if not x.startswith('#'):
-                self.output.time.append(x.split()[1])
-                self.output.temperature.append(x.split()[2])
-                self.output.en_kin.append(x.split()[3])
-                self.output.en_pot.append(x.split()[4])
-                self.output.volume.append(x.split()[5])
-                self.output.pressure.append(x.split()[6])
+                time.append(x.split()[1])
+                temperature.append(x.split()[2])
+                en_kin.append(x.split()[3])
+                en_pot.append(x.split()[4])
+                volume.append(x.split()[5])
+                pressure.append(x.split()[6])
         f.close()
-        self.output.time = np.array([float(i) for i in self.output.time])
-        self.output.temperature = np.array([float(i) for i in self.output.temperature])
-        self.output.en_kin = np.array([float(i) for i in self.output.en_kin])
-        self.output.en_pot = np.array([float(i) for i in self.output.en_pot])
-        self.output.volume = np.array([float(i) for i in self.output.volume])
-        self.output.pressure = np.array([float(i) for i in self.output.pressure])
-        self.output.en_tot = self.output.en_pot + self.output.en_kin
+        self.custom_output.time = np.array([float(i) for i in time])
+        self.custom_output.temperature = np.array([float(i) for i in temperature])
+        self.custom_output.en_kin = np.array([float(i) for i in en_kin])
+        self.custom_output.en_pot = np.array([float(i) for i in en_pot])
+        self.custom_output.volume = np.array([float(i) for i in volume])
+        self.custom_output.pressure = np.array([float(i) for i in pressure])
+        self.custom_output.en_tot = self.custom_output.en_pot + self.custom_output.en_kin
+        
+    def collect_cells(self):
+        f = open(self.working_directory + '/ipi_out.pos_0.xyz')
+        lines=f.readlines()
+        abc = []
+        ABC = []
+        for x in lines:
+            if x.startswith("#"):
+                split_line = x.split()
+                abc.append([float(i) for i in split_line[2:5]])
+                ABC.append([float(i) for i in split_line[5:8]])
+        f.close()
+        self.custom_output.cell_abc = np.array(abc)
+        self.custom_output.cell_ABC = np.array(ABC)
         
     def collect_output(self):
         self.collect_props()
+        self.collect_cells()
         self.compress()
         
     def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
         self.decompress()
         rdf_list = [self.working_directory + '/./run_rdf.sh', 
                     self.working_directory,
-                    str(self.input.temperature),
+                    str(self.custom_input.temperature),
                     self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
-                    str(bins),
-                    str(r_min), str(r_max),
-                    str(thermalize)]
+                    str(rdf_bins),
+                    str(rdf_r_min), str(rdf_r_max),
+                    str(rdf_thermalize)]
         subprocess.check_call(rdf_list)
         rdf_r, rdf_g_r = self.collect_rdf()
         self.compress()
@@ -214,13 +231,13 @@ def run_static(self):
     def to_hdf(self, hdf=None, group_name=None):
         super(Piglet, self).to_hdf(hdf=hdf, group_name=group_name)
         self._structure_to_hdf()
-        self.input.templates_directory = self._templates_directory
-        self.input.to_hdf(self._hdf5)
-        self.output.to_hdf(self._hdf5)
+        self.custom_input.templates_directory = self._templates_directory
+        self.custom_input.to_hdf(self._hdf5)
+        self.custom_output.to_hdf(self._hdf5)
 
     def from_hdf(self, hdf=None, group_name=None):
         super(Piglet, self).from_hdf(hdf=hdf, group_name=group_name)
         self._structure_from_hdf()
-        self.input.from_hdf(self._hdf5)
-        self._templates_directory = self.input.templates_directory
-        self.output.from_hdf(self._hdf5)
\ No newline at end of file
+        self.custom_input.from_hdf(self._hdf5)
+        self._templates_directory = self.custom_input.templates_directory
+        self.custom_output.from_hdf(self._hdf5)
\ No newline at end of file
diff --git a/pyiron_contrib/atomistics/pimd/piglet_mlip.py b/pyiron_contrib/atomistics/pimd/piglet_mlip.py
new file mode 100644
index 000000000..37e8956d7
--- /dev/null
+++ b/pyiron_contrib/atomistics/pimd/piglet_mlip.py
@@ -0,0 +1,243 @@
+# coding: utf-8
+# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+
+from pyiron_atomistics.atomistics.job.atomistic import AtomisticGenericJob
+from pyiron_base.storage.datacontainer import DataContainer
+from pyiron_atomistics.lammps.potential import LammpsPotentialFile
+from pyiron_contrib.atomistics.mlip.lammps import LammpsMlip, MlipInput
+
+import numpy as np
+import pandas as pd
+import xml.etree.ElementTree as ET
+import subprocess
+import os
+import shutil
+
+__author__ = "Raynol Dsouza"
+__copyright__ = "Copyright 2022, Max-Planck-Institut für Eisenforschung GmbH " \
+                "- Computational Materials Design (CM) Department"
+__version__ = "0.0"
+__maintainer__ = "Raynol Dsouza"
+__email__ = "dsouza@mpie.de"
+__status__ = "development"
+__date__ = "Aug 19, 2022"
+
+
+class PigletMlip(LammpsMlip):
+    
+    def __init__(self, project, job_name):
+        super(PigletMlip, self).__init__(project, job_name)
+        self.input = MlipInput()
+        self.custom_input = DataContainer(table_name='custom_inp')
+        self.custom_output = DataContainer(table_name='custom_out')
+        self._templates_directory = None
+        
+    @property
+    def templates_directory(self):
+        return self._templates_directory
+    
+    @templates_directory.setter
+    def templates_directory(self, templates_directory):
+        self._templates_directory = templates_directory
+    
+    @property
+    def potential(self):
+        return self.input.potential.df
+        
+    @potential.setter
+    def potential(self, potential_filename):
+        stringtypes = str
+        if isinstance(potential_filename, stringtypes):
+            if ".lmp" in potential_filename:
+                potential_filename = potential_filename.split(".lmp")[0]
+            potential_db = LammpsPotentialFile()
+            potential = potential_db.find_by_name(potential_filename)
+        elif isinstance(potential_filename, pd.DataFrame):
+            potential = potential_filename
+        else:
+            raise TypeError("Potentials have to be strings or pandas dataframes.")
+        self.input.potential.df = potential
+        
+    def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=1., damping_timescale=100., 
+                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
+        self.custom_input.temperature = temperature
+        self.custom_input.pressure = pressure
+        self.custom_input.n_beads = n_beads
+        self.custom_input.timestep = timestep
+        self.custom_input.damping_timescale = damping_timescale
+        self.custom_input.n_ionic_steps = n_ionic_steps
+        self.custom_input.n_print = n_print
+        self.custom_input.seed = seed
+        self.custom_input.port = port
+        self.custom_input.A = A
+        self.custom_input.C = C
+        
+    def write_potential(self):
+        self.input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
+        self.input.potential.copy_pot_files(self.working_directory)
+        
+    def write_init_xyz(self):
+        filepath = self.working_directory + '/init.xyz'
+        self.structure.write(filename=filepath, format='xyz')
+        cell = self.structure.cell.array.diagonal()
+        angle = self.structure.cell.angles()
+        with open(filepath, 'r') as file:
+            data = file.readlines()
+            data[1] = "# CELL(abcABC): " \
+                      + str(cell[0]) + " " + str(cell[1]) + " " + str(cell[2]) + " " \
+                      + str(angle[0]) + " " + str(angle[1]) + " "+str(angle[2]) + \
+                      " positions{angstrom} cell{angstrom}\n"
+        with open(filepath, 'w') as file:
+            file.writelines(data)
+            
+    def write_data_lmp(self):
+        filepath = self.working_directory + '/data.lmp'
+        self.structure.write(filename=filepath, format='lammps-data')
+        
+    def write_input_lmp(self):
+        filepath = self.working_directory + '/input.lmp'
+        mass = self.structure.get_masses()[0]
+        data = "# LAMMPS input file\n\n" + \
+               "atom_style \t atomic\n" + \
+               "units \t metal\n" + \
+               "dimension \t 3\n" + \
+               "boundary \t p p p\n" + \
+               "\n" + \
+               "read_data \t data.lmp\n" + \
+               "mass \t 1 " + str(mass) + "\n\n" + \
+               "include potential.inp\n\n" + \
+               "fix \t 1 all ipi " + self.job_name + " " + str(self.custom_input.port) + " unix\n" + \
+               "run \t 5000000"
+        with open(filepath, 'w') as file:
+            file.writelines(data)
+            
+    def write_ipi_xml(self):
+        tree = ET.parse(self._templates_directory+ '/piglet_template.xml')
+        root = tree.getroot()
+        filepath = self.working_directory + '/ipi_input.xml'
+        for i in range(4):
+            root[0][i].attrib['stride'] = str(self.custom_input.n_print)
+        root[1].text = str(self.custom_input.n_ionic_steps)
+        root[2][0].text = str(self.custom_input.seed)
+        root[3][0].text = self.job_name
+        root[4][0].attrib['nbeads'] = str(self.custom_input.n_beads)
+        root[4][0][0].text = 'init.xyz'
+        root[4][0][1].text = str(self.custom_input.temperature)
+        root[4][2][0][0][0].text = str(self.custom_input.damping_timescale)
+        for i in range(2):
+            root[4][2][0][1][i].attrib['shape'] = str((self.custom_input.n_beads,9,9))
+        root[4][2][0][1][0].text = str(self.custom_input.A)
+        root[4][2][0][1][1].text = str(self.custom_input.C)
+        root[4][2][0][2].text = str(self.custom_input.timestep)
+        root[4][3][0].text = str(self.custom_input.temperature)
+        root[4][3][1].text = str(self.custom_input.pressure)
+        tree.write(filepath)
+        
+    @staticmethod
+    def copy_file(src, dst):
+        shutil.copy(src, dst)
+        
+    def write_shell_scripts(self):
+        self.copy_file(self._templates_directory + '/run_ipi.sh', self.working_directory + '/run_ipi.sh')
+        self.copy_file(self._templates_directory + '/run_rdf.sh', self.working_directory + '/run_rdf.sh')
+        
+    def write_input(self):
+        if not os.path.isdir(self.working_directory): 
+            self.project_hdf5.create_working_directory()
+        super(PigletMlip, self).write_input()
+        self.write_potential()
+        self.write_init_xyz()
+        self.write_data_lmp()
+        self.write_input_lmp()
+        self.write_ipi_xml()
+        self.write_shell_scripts()
+        
+    def collect_rdf(self):
+        f=open(self.working_directory + '/ipi_out.AlAl.rdf.dat', "r")
+        lines=f.readlines()
+        rdf_r = []
+        rdf_g_r = []
+        for x in lines:
+            rdf_r.append(x.split()[0])
+            rdf_g_r.append(x.split()[1])
+        f.close()
+        return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
+        
+    def collect_props(self):
+        f = open(self.working_directory + '/ipi_out.out', "r")
+        lines=f.readlines()
+        time=[]
+        temperature=[]
+        en_kin=[]
+        en_pot=[]
+        volume=[]
+        pressure=[]
+        for x in lines:
+            if not x.startswith('#'):
+                time.append(x.split()[1])
+                temperature.append(x.split()[2])
+                en_kin.append(x.split()[3])
+                en_pot.append(x.split()[4])
+                volume.append(x.split()[5])
+                pressure.append(x.split()[6])
+        f.close()
+        self.custom_output.time = np.array([float(i) for i in time])
+        self.custom_output.temperature = np.array([float(i) for i in temperature])
+        self.custom_output.en_kin = np.array([float(i) for i in en_kin])
+        self.custom_output.en_pot = np.array([float(i) for i in en_pot])
+        self.custom_output.volume = np.array([float(i) for i in volume])
+        self.custom_output.pressure = np.array([float(i) for i in pressure])
+        self.custom_output.en_tot = self.custom_output.en_pot + self.custom_output.en_kin
+        
+    def collect_cells(self):
+        f = open(self.working_directory + '/ipi_out.pos_0.xyz')
+        lines=f.readlines()
+        abc = []
+        ABC = []
+        for x in lines:
+            if x.startswith("#"):
+                split_line = x.split()
+                abc.append([float(i) for i in split_line[2:5]])
+                ABC.append([float(i) for i in split_line[5:8]])
+        f.close()
+        self.custom_output.cell_abc = np.array(abc)
+        self.custom_output.cell_ABC = np.array(ABC)
+        
+    def collect_output(self):
+        self.collect_props()
+        self.collect_cells()
+        self.compress()
+        
+    def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
+        self.decompress()
+        rdf_list = [self.working_directory + '/./run_rdf.sh', 
+                    self.working_directory,
+                    str(self.custom_input.temperature),
+                    self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
+                    str(rdf_bins),
+                    str(rdf_r_min), str(rdf_r_max),
+                    str(rdf_thermalize)]
+        subprocess.check_call(rdf_list)
+        rdf_r, rdf_g_r = self.collect_rdf()
+        self.compress()
+        return rdf_r, rdf_g_r
+                        
+    def run_static(self):
+        subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
+        self.collect_output()
+        self.to_hdf()
+        
+    def to_hdf(self, hdf=None, group_name=None):
+        super(PigletMlip, self).to_hdf(hdf=hdf, group_name=group_name)
+        self._structure_to_hdf()
+        self.custom_input.templates_directory = self._templates_directory
+        self.custom_input.to_hdf(self._hdf5)
+        self.custom_output.to_hdf(self._hdf5)
+
+    def from_hdf(self, hdf=None, group_name=None):
+        super(PigletMlip, self).from_hdf(hdf=hdf, group_name=group_name)
+        self._structure_from_hdf()
+        self.custom_input.from_hdf(self._hdf5)
+        self._templates_directory = self.custom_input.templates_directory
+        self.custom_output.from_hdf(self._hdf5)
\ No newline at end of file

From 09fc62648f6eba1c070005de0c534ed4efdcd5a9 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 22 Aug 2022 11:10:27 +0000
Subject: [PATCH 334/434] Bump pyiron-base from 0.5.21 to 0.5.22

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.21 to 0.5.22.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.21...pyiron_base-0.5.22)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 141a7e36e..1d1ee766a 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.2',
         'numpy==1.23.1',
-        'pyiron_base==0.5.21',
+        'pyiron_base==0.5.22',
         'scipy==1.9.0',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From 733bef9313cc00f85d14709523512b6874dff3cb Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 22 Aug 2022 11:10:41 +0000
Subject: [PATCH 335/434] Bump boto3 from 1.24.51 to 1.24.56

Bumps [boto3](https://github.com/boto/boto3) from 1.24.51 to 1.24.56.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.51...1.24.56)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 141a7e36e..60f9021e5 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.51', 
+            'boto3==1.24.56', 
             'moto==3.1.18'
         ],
     },

From 51249d6be81d5f0a41927b9a8d760184faea572b Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 22 Aug 2022 11:10:45 +0000
Subject: [PATCH 336/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3904d7a97..10d00c9a4 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.2
 - numpy =1.23.1
-- pyiron_base =0.5.21
+- pyiron_base =0.5.22
 - pyiron_atomistics =0.2.52
 - pyparsing =3.0.9
 - scipy =1.9.0

From 4e6c4ec784fca762db0d16df24139f5491197e1c Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 22 Aug 2022 11:12:28 +0000
Subject: [PATCH 337/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3904d7a97..6e5ea2f85 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.51
+- boto3 =1.24.56
 - moto =3.1.18

From e8f67d49aeb567cbc8d96d438569c2ccdfb7166d Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 22 Aug 2022 13:10:37 +0000
Subject: [PATCH 338/434] Bump numpy from 1.23.1 to 1.23.2

Bumps [numpy](https://github.com/numpy/numpy) from 1.23.1 to 1.23.2.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/RELEASE_WALKTHROUGH.rst)
- [Commits](https://github.com/numpy/numpy/compare/v1.23.1...v1.23.2)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 1d1ee766a..fd9f226d8 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.2',
-        'numpy==1.23.1',
+        'numpy==1.23.2',
         'pyiron_base==0.5.22',
         'scipy==1.9.0',
         'seaborn==0.11.2',

From 5d35644ec3b4153bf42ab177521540671c1abe43 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 22 Aug 2022 13:10:56 +0000
Subject: [PATCH 339/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 10d00c9a4..f02e95998 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.5.2
-- numpy =1.23.1
+- numpy =1.23.2
 - pyiron_base =0.5.22
 - pyiron_atomistics =0.2.52
 - pyparsing =3.0.9

From e7a779fd697c764f722f1a1975644957dc7cf005 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 22 Aug 2022 13:12:16 +0000
Subject: [PATCH 340/434] Bump moto from 3.1.18 to 4.0.0

Bumps [moto](https://github.com/spulec/moto) from 3.1.18 to 4.0.0.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/3.1.18...4.0.0)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 385eb28b4..8d5b9fd15 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.56', 
-            'moto==3.1.18'
+            'moto==4.0.0'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 62b7213fa76bd9349739aaaad87490b5439657ed Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 22 Aug 2022 13:17:43 +0000
Subject: [PATCH 341/434] Bump pyiron-atomistics from 0.2.52 to 0.2.54

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.52 to 0.2.54.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.52...pyiron_atomistics-0.2.54)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 385eb28b4..c1d60bd85 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.52',
+            'pyiron_atomistics==0.2.54',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 8f14f38f4e71dc63b8d1b92008995741da205508 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 22 Aug 2022 13:29:41 +0000
Subject: [PATCH 342/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index b9b549f06..b3e0a9aa7 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.56
-- moto =3.1.18
+- moto =4.0.0

From 14cef2f2783a16016409e45d1ef9302f3faf636e Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 22 Aug 2022 13:33:08 +0000
Subject: [PATCH 343/434] Bump matplotlib from 3.5.2 to 3.5.3

Bumps [matplotlib](https://github.com/matplotlib/matplotlib) from 3.5.2 to 3.5.3.
- [Release notes](https://github.com/matplotlib/matplotlib/releases)
- [Commits](https://github.com/matplotlib/matplotlib/compare/v3.5.2...v3.5.3)

---
updated-dependencies:
- dependency-name: matplotlib
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 61354bee5..660ae4ee2 100644
--- a/setup.py
+++ b/setup.py
@@ -31,7 +31,7 @@
     keywords='pyiron',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
-        'matplotlib==3.5.2',
+        'matplotlib==3.5.3',
         'numpy==1.23.2',
         'pyiron_base==0.5.22',
         'scipy==1.9.0',

From efa89f321e4ba99b21e014f98f7c5066d835a2bc Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 22 Aug 2022 13:33:48 +0000
Subject: [PATCH 344/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index b9b549f06..801cd6d75 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.2
 - numpy =1.23.1
 - pyiron_base =0.5.22
-- pyiron_atomistics =0.2.52
+- pyiron_atomistics =0.2.54
 - pyparsing =3.0.9
 - scipy =1.9.0
 - seaborn =0.11.2

From bea08d79d9a8b9b13ea5bc3d25c2d3d2f4836dfd Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 22 Aug 2022 13:42:39 +0000
Subject: [PATCH 345/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index e1ff7db9a..765e89745 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -5,7 +5,7 @@ dependencies:
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib =3.5.2
+- matplotlib =3.5.3
 - numpy =1.23.2
 - pyiron_base =0.5.22
 - pyiron_atomistics =0.2.52

From 07c63c3dac6d2e4d5e105dc18c7bc2f3800017cb Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 10 Aug 2022 10:52:07 +0200
Subject: [PATCH 346/434] Adapt to StructurePlots from atomistics

---
 .../atomistics/job/trainingcontainer.py       | 224 +-----------------
 1 file changed, 10 insertions(+), 214 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 7f189fd66..0eccddaa8 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -39,7 +39,7 @@
 
 from ase.atoms import Atoms as ASEAtoms
 
-from pyiron_contrib.atomistics.atomistics.job.structurestorage import StructureStorage
+from pyiron_contrib.atomistics.atomistics.job.structurestorage import StructureStorage, StructurePlots
 from pyiron_atomistics.atomistics.structure.atoms import Atoms
 from pyiron_atomistics.atomistics.structure.has_structure import HasStructure
 from pyiron_atomistics.atomistics.structure.neighbors import NeighborsTrajectory
@@ -273,7 +273,7 @@ def plot(self):
         """
         :class:`.TrainingPlots`: plotting interface
         """
-        return TrainingPlots(self._container)
+        return self._container.plot
 
     def iter(self, *arrays, wrap_atoms=True):
         """
@@ -290,160 +290,11 @@ def iter(self, *arrays, wrap_atoms=True):
         yield from self._container.iter(*arrays, wrap_atoms=wrap_atoms)
 
 
-class TrainingPlots:
+class TrainingPlots(StructurePlots):
     """
     Simple interface to plot various properties of the structures inside the given :class:`.TrainingContainer`.
     """
 
-    __slots__ = "_train"
-
-    def __init__(self, train):
-        self._train = train
-
-    def _calc_spacegroups(self, symprec=1e-3):
-        """
-        Calculate space groups of all structures.
-
-        Args:
-            symprec (float): symmetry precision given to spglib
-
-        Returns:
-            DataFrame: contains columns 'crystal_system' (str) and 'space_group' (int) for each structure
-        """
-
-        def get_crystal_system(num):
-            if num in range(1, 3):
-                return "triclinic"
-            elif num in range(3, 16):
-                return "monoclinic"
-            elif num in range(16, 75):
-                return "orthorombic"
-            elif num in range(75, 143):
-                return "trigonal"
-            elif num in range(143, 168):
-                return "tetragonal"
-            elif num in range(168, 195):
-                return "hexagonal"
-            elif num in range(195, 230):
-                return "cubic"
-
-        def extract(s):
-            spg = s.get_symmetry(symprec=symprec).spacegroup["Number"]
-            return {"space_group": spg, "crystal_system": get_crystal_system(spg)}
-
-        return pd.DataFrame(map(extract, self._train.iter_structures()))
-
-    def cell(self, angle_in_degrees=True):
-        """
-        Plot histograms of cell parameters.
-
-        Plotted are atomic volume, density, cell vector lengths and cell vector angles in separate subplots all on a
-        log-scale.
-
-        Args:
-            angle_in_degrees (bool): whether unit for angles is degree or radians
-
-        Returns:
-            `DataFrame`: contains the plotted information in the columns:
-                            - a: length of first vector
-                            - b: length of second vector
-                            - c: length of third vector
-                            - alpha: angle between first and second vector
-                            - beta: angle between second and third vector
-                            - gamma: angle between third and first vector
-                            - V: volume of the cell
-                            - N: number of atoms in the cell
-        """
-        N = self._train.get_array("length")
-        C = self._train.get_array("cell")
-
-        def get_angle(cell, idx=0):
-            return np.arccos(
-                np.dot(cell[idx], cell[(idx + 1) % 3])
-                / np.linalg.norm(cell[idx])
-                / np.linalg.norm(cell[(idx + 1) % 3])
-            )
-
-        def extract(n, c):
-            return {
-                "a": np.linalg.norm(c[0]),
-                "b": np.linalg.norm(c[1]),
-                "c": np.linalg.norm(c[2]),
-                "alpha": get_angle(c, 0),
-                "beta": get_angle(c, 1),
-                "gamma": get_angle(c, 2),
-            }
-
-        df = pd.DataFrame([extract(n, c) for n, c in zip(N, C)])
-        df["V"] = np.linalg.det(C)
-        df["N"] = N
-        if angle_in_degrees:
-            df["alpha"] = np.rad2deg(df["alpha"])
-            df["beta"] = np.rad2deg(df["beta"])
-            df["gamma"] = np.rad2deg(df["gamma"])
-
-        plt.subplot(1, 4, 1)
-        plt.title("Atomic Volume")
-        plt.hist(df.V / df.N, bins=20, log=True)
-        plt.xlabel(r"$V$ [$\AA^3$]")
-
-        plt.subplot(1, 4, 2)
-        plt.title("Density")
-        plt.hist(df.N / df.V, bins=20, log=True)
-        plt.xlabel(r"$\rho$ [$\AA^{-3}$]")
-
-        plt.subplot(1, 4, 3)
-        plt.title("Lattice Vector Lengths")
-        plt.hist([df.a, df.b, df.c], log=True)
-        plt.xlabel(r"$a,b,c$ [$\AA$]")
-
-        plt.subplot(1, 4, 4)
-        plt.title("Lattice Vector Angles")
-        plt.hist([df.alpha, df.beta, df.gamma], log=True)
-        if angle_in_degrees:
-            label = r"$\alpha,\beta,\gamma$ [°]"
-        else:
-            label = r"$\alpha,\beta,\gamma$ [rad]"
-        plt.xlabel(label)
-
-        return df
-
-    def spacegroups(self, symprec=1e-3):
-        """
-        Plot histograms of space groups and crystal systems.
-
-        Spacegroups and crystal systems are plotted in separate subplots.
-
-        Args:
-            symprec (float): precision of the symmetry search (passed to spglib)
-
-        Returns:
-            DataFrame: contains two columns "space_group", "crystal_system"
-                       for each structure in `train`
-        """
-
-        df = self._calc_spacegroups(symprec=symprec)
-        plt.subplot(1, 2, 1)
-        plt.hist(df.space_group, bins=230)
-        plt.xlabel("Space Group")
-
-        plt.subplot(1, 2, 2)
-        l, h = np.unique(df.crystal_system, return_counts=True)
-        sort_key = {
-            "triclinic": 1,
-            "monoclinic": 3,
-            "orthorombic": 16,
-            "trigonal": 75,
-            "tetragonal": 143,
-            "hexagonal": 168,
-            "cubic": 195,
-        }
-        I = np.argsort([sort_key[ll] for ll in l])
-        plt.bar(l[I], h[I])
-        plt.xlabel("Crystal System")
-        plt.xticks(rotation=35)
-        return df
-
     def energy_volume(self, crystal_systems=False):
         """
         Plot volume vs. energy.
@@ -458,9 +309,9 @@ def energy_volume(self, crystal_systems=False):
                        also contain space groups and crystal systems of each structure
         """
 
-        N = self._train.get_array("length")
-        E = self._train.get_array("energy") / N
-        C = self._train.get_array("cell")
+        N = self._store.get_array("length")
+        E = self._store.get_array("energy") / N
+        C = self._store.get_array("cell")
         V = np.linalg.det(C) / N
 
         df = pd.DataFrame({"V": V, "E": E})
@@ -478,63 +329,6 @@ def energy_volume(self, crystal_systems=False):
 
         return df
 
-    def coordination(self, num_shells=4, log=True):
-        """
-        Plot histogram of coordination in neighbor shells.
-
-        Computes one histogram of the number of neighbors in each neighbor shell up to `num_shells` and then plots them
-        together.
-
-        Args:
-            num_shells (int): maximum shell to plot
-            log (float): plot histogram values on a log scale
-        """
-        if not self._train.has_array("shells"):
-            raise ValueError(
-                "TrainingContainer contains no neighbor information, call TrainingContainer.get_neighbors first!"
-            )
-        shells = self._train.get_array("shells")
-        shell_index = (
-            shells[np.newaxis, :, :]
-            == np.arange(1, num_shells + 1)[:, np.newaxis, np.newaxis]
-        )
-        neigh_count = shell_index.sum(axis=-1)
-        ticks = np.arange(neigh_count.min(), neigh_count.max() + 1)
-        plt.hist(
-            neigh_count.T,
-            bins=ticks - 0.5,
-            log=True,
-            label=[f"{i}." for i in range(1, num_shells + 1)],
-        )
-        plt.xticks(ticks)
-        plt.xlabel("Number of Neighbors")
-        plt.legend(title="Shell")
-        plt.title("Neighbor Coordination in Shells")
-
-    def shell_distances(self, num_shells=4):
-        """
-        Plot a violin plot of the neighbor distances in shells up to `num_shells`.
-
-        Args:
-            num_shells (int): maximum shell to plot
-        """
-        if not self._train.has_array("shells") or not self._train.has_array(
-            "distances"
-        ):
-            raise ValueError(
-                "TrainingContainer contains no neighbor information, call TrainingContainer.get_neighbors first!"
-            )
-        dists = self._train.get_array("distances")
-        R = dists.flatten()
-        shells = self._train.get_array("shells")
-        S = shells.ravel()
-        d = pd.DataFrame(
-            {"distance": R[S < num_shells + 1], "shells": S[S < num_shells + 1]}
-        )
-        sns.violinplot(y=d.shells, x=d.distance, scale="width", orient="h")
-        plt.xlabel(r"Distance [$\AA$]")
-        plt.ylabel("Shell")
-
     def forces(self, axis: Optional[int] = None):
         """
         Plot a histogram of all forces.
@@ -542,7 +336,7 @@ def forces(self, axis: Optional[int] = None):
         Args:
             axis (int, optional): plot only forces along this axis, if not given plot all forces
         """
-        f = self._train.get_array("forces")
+        f = self._store.get_array("forces")
         if axis is not None:
             f = f[:, axis]
         else:
@@ -766,4 +560,6 @@ def plot(self):
         """
         :class:`.TrainingPlots`: plotting interface
         """
-        return TrainingPlots(self)
+        if self._plot is None:
+            self._plot = TrainingPlots(self)
+        return self._plot

From 038b8072ec20d5f59c44f615aa8319515b4e03b4 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 10 Aug 2022 11:13:49 +0200
Subject: [PATCH 347/434] Correct import

---
 .../atomistics/atomistics/job/structurestorage.py          | 7 -------
 .../atomistics/atomistics/job/trainingcontainer.py         | 2 +-
 2 files changed, 1 insertion(+), 8 deletions(-)
 delete mode 100644 pyiron_contrib/atomistics/atomistics/job/structurestorage.py

diff --git a/pyiron_contrib/atomistics/atomistics/job/structurestorage.py b/pyiron_contrib/atomistics/atomistics/job/structurestorage.py
deleted file mode 100644
index 22b11ccbf..000000000
--- a/pyiron_contrib/atomistics/atomistics/job/structurestorage.py
+++ /dev/null
@@ -1,7 +0,0 @@
-from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage as StructureStorageBase
-from pyiron_base import deprecate
-
-class StructureStorage(StructureStorageBase):
-    @deprecate("import from pyiron_atomistics.atomistics.structure.structurestorage instead")
-    def __init__(self, *args, **kwargs):
-        super().__init__(*args, **kwargs)
diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index 0eccddaa8..ad9e6581b 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -39,9 +39,9 @@
 
 from ase.atoms import Atoms as ASEAtoms
 
-from pyiron_contrib.atomistics.atomistics.job.structurestorage import StructureStorage, StructurePlots
 from pyiron_atomistics.atomistics.structure.atoms import Atoms
 from pyiron_atomistics.atomistics.structure.has_structure import HasStructure
+from pyiron_atomistics.atomistics.structure.structurestorage import StructureStorage, StructurePlots
 from pyiron_atomistics.atomistics.structure.neighbors import NeighborsTrajectory
 from pyiron_base import GenericJob, DataContainer, deprecate
 

From a9c14f0719491db181ba93e7ec9fe601645550b8 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Wed, 10 Aug 2022 11:37:23 +0200
Subject: [PATCH 348/434] Fix typo

---
 .../atomistics/atomistics/job/trainingcontainer.py          | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index ad9e6581b..ac54aeb32 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -560,6 +560,6 @@ def plot(self):
         """
         :class:`.TrainingPlots`: plotting interface
         """
-        if self._plot is None:
-            self._plot = TrainingPlots(self)
-        return self._plot
+        if self._plots is None:
+            self._plots = TrainingPlots(self)
+        return self._plots

From 351d284991c78a64ec38a50b564878400d08e178 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 29 Aug 2022 11:07:53 +0000
Subject: [PATCH 349/434] Bump moto from 4.0.0 to 4.0.1

Bumps [moto](https://github.com/spulec/moto) from 4.0.0 to 4.0.1.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.0...4.0.1)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index df1d5f40e..9ae584b95 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.56', 
-            'moto==4.0.0'
+            'moto==4.0.1'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From faf805b7bbccc578c0b0821e19592d7c5b38d565 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 29 Aug 2022 11:07:59 +0000
Subject: [PATCH 350/434] Bump scipy from 1.9.0 to 1.9.1

Bumps [scipy](https://github.com/scipy/scipy) from 1.9.0 to 1.9.1.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](https://github.com/scipy/scipy/compare/v1.9.0...v1.9.1)

---
updated-dependencies:
- dependency-name: scipy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index df1d5f40e..06a15ded6 100644
--- a/setup.py
+++ b/setup.py
@@ -34,7 +34,7 @@
         'matplotlib==3.5.3',
         'numpy==1.23.2',
         'pyiron_base==0.5.22',
-        'scipy==1.9.0',
+        'scipy==1.9.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'
     ],

From 4b9ff6f84833a65f936ac7e082d48f45bcca2bc5 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 29 Aug 2022 11:08:14 +0000
Subject: [PATCH 351/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 9aafcf639..8582ccef9 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.56
-- moto =4.0.0
+- moto =4.0.1

From e9b39f522993323ab7c37fc00595fa1dd7cf3090 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 29 Aug 2022 11:08:48 +0000
Subject: [PATCH 352/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 9aafcf639..8d65a7320 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -10,7 +10,7 @@ dependencies:
 - pyiron_base =0.5.22
 - pyiron_atomistics =0.2.54
 - pyparsing =3.0.9
-- scipy =1.9.0
+- scipy =1.9.1
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1

From 130e00ac823bb8922142bcb782470cd09394ed6b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 29 Aug 2022 13:34:56 +0000
Subject: [PATCH 353/434] Bump boto3 from 1.24.56 to 1.24.61

Bumps [boto3](https://github.com/boto/boto3) from 1.24.56 to 1.24.61.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.56...1.24.61)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 9ae584b95..b939f4694 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.56', 
+            'boto3==1.24.61', 
             'moto==4.0.1'
         ],
     },

From 2f85d29444ccaaea45eb11cfdafe6bd9e7368568 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 29 Aug 2022 13:35:19 +0000
Subject: [PATCH 354/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 8582ccef9..c3d58dd8d 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.56
+- boto3 =1.24.61
 - moto =4.0.1

From b3f7195abd470260dcb28098a767f47c26da79ca Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 5 Sep 2022 15:35:34 +0000
Subject: [PATCH 355/434] Bump moto from 4.0.1 to 4.0.2

Bumps [moto](https://github.com/spulec/moto) from 4.0.1 to 4.0.2.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.1...4.0.2)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 4471fd603..7b9e4ff02 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.61', 
-            'moto==4.0.1'
+            'moto==4.0.2'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From a8f74134ba997169938cd41f6b0223fed10affaf Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 5 Sep 2022 15:35:55 +0000
Subject: [PATCH 356/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4feb9bf06..9d1614820 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.61
-- moto =4.0.1
+- moto =4.0.2

From fc8a6940bf02fe14be3dabea7fb5b5c3feeae903 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Tue, 6 Sep 2022 04:15:28 +0000
Subject: [PATCH 357/434] Bump boto3 from 1.24.61 to 1.24.66

Bumps [boto3](https://github.com/boto/boto3) from 1.24.61 to 1.24.66.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.61...1.24.66)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 7b9e4ff02..52c6924e8 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.61', 
+            'boto3==1.24.66', 
             'moto==4.0.2'
         ],
     },

From 095e0cebed8773eefa0a0be0854677a6b6134825 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Tue, 6 Sep 2022 04:16:26 +0000
Subject: [PATCH 358/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 9d1614820..89413a80b 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.61
+- boto3 =1.24.66
 - moto =4.0.2

From 9c3115fecfab3c2f43317ab31bc8183a1680f40d Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 12 Sep 2022 08:12:58 +0000
Subject: [PATCH 359/434] Only load job once when copying input

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index e07f9649a..b93c139e4 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -161,11 +161,12 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
 
     def _copy_vasprun_xml(self, cwd=None):
         for job_id in self._calculation_dataframe.index:
-            self.project.load(job_id).decompress()
+            job = self.project.load(job_id)
+            job.decompress()
             working_directory = self.project.get_job_working_directory(int(job_id))
             shutil.copyfile(posixpath.join(working_directory, 'vasprun.xml'),
                             posixpath.join(cwd, 'vasprun_' + str(int(job_id)) + '.xml'))
-            self.project.load(job_id).compress()
+            job.compress()
 
     @staticmethod
     def _write_calc_db(calculation_dataframe, file_name="fitdbse", cwd=None):

From b42356610549470b82f83b62c940acffda42c714 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 12 Sep 2022 08:13:30 +0000
Subject: [PATCH 360/434] Expand doc string when adding training data

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index b93c139e4..b3c5b56aa 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -123,6 +123,7 @@ def write_input(self):
     def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_step_delta=10, quantity='E0',
                            weight=[1.0, 0.0, 0.0]):
         """
+        Add output of VASP jobs to training data.
 
         Args:
             job_id (int): job_id of the vasp MD job you want to use for potential fitting.
@@ -139,8 +140,8 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
             
             More information on these parameters are available in the MeamFit user manual- https://www.scd.stfc.ac.uk/Pages/MEAMfit-v2.aspx
 
-        Returns:
-
+        Raises:
+            ValueError: if given job is a not a Vasp job
         """
         if time_step_end == -1:
             time_step_end = np.shape(self.project.inspect(int(job_id))['output/generic/cells'])[0]-1

From 86c8d0eb7b3985f9a1b08eac14b2e1fa6470fec9 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 12 Sep 2022 08:13:48 +0000
Subject: [PATCH 361/434] Add error message

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index b3c5b56aa..e9d679950 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -103,7 +103,7 @@ def set_input_to_read_only(self):
 
     def validate_ready_to_run(self):
         if self._calculation_dataframe.empty:
-            raise ValueError()   
+            raise ValueError("No training data added yet!")   
           
     def write_input(self):
         """

From 2c587f0d8e3e866264da8293cae0013b11fd8d42 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Mon, 12 Sep 2022 08:14:16 +0000
Subject: [PATCH 362/434] Raise error when training job is not Vasp

---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index e9d679950..f4c187894 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -143,6 +143,9 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
         Raises:
             ValueError: if given job is a not a Vasp job
         """
+        job = self.project.load(job_id)
+        if job.__name__ != "Vasp":
+            raise ValueError("Training data must be from VASP jobs!")
         if time_step_end == -1:
             time_step_end = np.shape(self.project.inspect(int(job_id))['output/generic/cells'])[0]-1
         if int(job_id) in [int(job) for job in self._calculation_dataframe.index]:

From e8659bf9d5a04db0c18b26f4e39ff23b0694dd46 Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Mon, 12 Sep 2022 11:10:54 +0200
Subject: [PATCH 363/434] remove link and add reference

remove link to manual as it is not available publicly and add reference to MeamFit paper.
---
 pyiron_contrib/atomistics/meamfit/meamfit.py | 21 +++++++++++++++++---
 1 file changed, 18 insertions(+), 3 deletions(-)

diff --git a/pyiron_contrib/atomistics/meamfit/meamfit.py b/pyiron_contrib/atomistics/meamfit/meamfit.py
index f4c187894..1732b9b4f 100644
--- a/pyiron_contrib/atomistics/meamfit/meamfit.py
+++ b/pyiron_contrib/atomistics/meamfit/meamfit.py
@@ -93,7 +93,24 @@ def random_seed(self):
     @random_seed.setter
     def random_seed(self, seed):
         self.input['SEED'] = seed
-
+        
+    @property
+    def publication(self):
+        return {
+            "MeamFit": [
+                {
+                    "title": "MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code",
+                    "journal": "Computer Physics Communications",
+                    "volume": "196",
+                    "year": "2015",
+                    "doi": "10.1016/j.cpc.2015.05.016",
+                    "url": "https://doi.org/10.1016/j.cpc.2015.05.016",
+                    "author": ["Andrew Ian Duff", "M.W. Finnis", "Philippe Maugis", "Barend J. Thijsse", "Marcel H.F. Sluiter"],
+                },
+            ]
+        }
+      
+      
     def set_input_to_read_only(self):
         """
         This function enforces read-only mode for the input classes, but it has to be implement in the individual
@@ -137,8 +154,6 @@ def add_job_to_fitting(self, job_id, time_step_start=0, time_step_end=-1, time_s
                              Note that only the first two letters are in fact read in by MEAMfit, so that it is sufficient to
                              write ‘Fr’ or ‘Fo’ for the second and third cases respectively.  
             weight (list): default is [1.0, 0.0, 0.0].
-            
-            More information on these parameters are available in the MeamFit user manual- https://www.scd.stfc.ac.uk/Pages/MEAMfit-v2.aspx
 
         Raises:
             ValueError: if given job is a not a Vasp job

From be21084f4bc5789159efa0f6f9bdeebed1e9f50e Mon Sep 17 00:00:00 2001
From: usaikia <76955804+usaikia@users.noreply.github.com>
Date: Mon, 12 Sep 2022 11:15:46 +0200
Subject: [PATCH 364/434] Update __init__.py

---
 pyiron_contrib/__init__.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index 7f2d3d6f7..84d1f99e5 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -44,6 +44,7 @@
 JOB_CLASS_DICT['Atomicrex'] = 'pyiron_contrib.atomistics.atomicrex.atomicrex_job'
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
+JOB_CLASS_DICT['PacemakerJob'] = 'pyiron_contrib.atomistics.pacemaker.job'
 JOB_CLASS_DICT['MeamFit'] = 'pyiron_contrib.atomistics.meamfit.meamfit'
 
 

From 6becaf8338425425755c1c3996d290cd9a8a7a84 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 12 Sep 2022 11:06:10 +0000
Subject: [PATCH 365/434] Bump boto3 from 1.24.66 to 1.24.70

Bumps [boto3](https://github.com/boto/boto3) from 1.24.66 to 1.24.70.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.66...1.24.70)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 52c6924e8..848859a53 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.66', 
+            'boto3==1.24.70', 
             'moto==4.0.2'
         ],
     },

From 40594ff728723c5fcf48fbdfadead83ac4161a6f Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 12 Sep 2022 11:06:18 +0000
Subject: [PATCH 366/434] Bump pyiron-base from 0.5.22 to 0.5.23

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.22 to 0.5.23.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.22...pyiron_base-0.5.23)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 52c6924e8..4dea23e87 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.5.3',
         'numpy==1.23.2',
-        'pyiron_base==0.5.22',
+        'pyiron_base==0.5.23',
         'scipy==1.9.1',
         'seaborn==0.11.2',
         'pyparsing==3.0.9'

From aebd16e6c5eef2729e9fe480098591ce10f5183e Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 12 Sep 2022 11:06:32 +0000
Subject: [PATCH 367/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 89413a80b..d785ab30e 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.11.2
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.66
+- boto3 =1.24.70
 - moto =4.0.2

From 48e279c1e05228a96e8e7cda09615e5e80e62ccf Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 12 Sep 2022 11:07:01 +0000
Subject: [PATCH 368/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 89413a80b..7546bfb27 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.5.3
 - numpy =1.23.2
-- pyiron_base =0.5.22
+- pyiron_base =0.5.23
 - pyiron_atomistics =0.2.54
 - pyparsing =3.0.9
 - scipy =1.9.1

From 83b1fef24f598d50445069a497764902dd32a60b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 12 Sep 2022 14:54:56 +0000
Subject: [PATCH 369/434] Bump seaborn from 0.11.2 to 0.12.0

Bumps [seaborn](https://github.com/mwaskom/seaborn) from 0.11.2 to 0.12.0.
- [Release notes](https://github.com/mwaskom/seaborn/releases)
- [Commits](https://github.com/mwaskom/seaborn/compare/v0.11.2...v0.12.0)

---
updated-dependencies:
- dependency-name: seaborn
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 4dea23e87..32e3ebb04 100644
--- a/setup.py
+++ b/setup.py
@@ -35,7 +35,7 @@
         'numpy==1.23.2',
         'pyiron_base==0.5.23',
         'scipy==1.9.1',
-        'seaborn==0.11.2',
+        'seaborn==0.12.0',
         'pyparsing==3.0.9'
     ],
     extras_require={

From 51d70448f9a75928cc1c15b5495c4bdf1802769a Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 12 Sep 2022 14:54:57 +0000
Subject: [PATCH 370/434] Bump pyiron-atomistics from 0.2.54 to 0.2.55

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.54 to 0.2.55.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.54...pyiron_atomistics-0.2.55)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 4dea23e87..1bfb59bba 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.54',
+            'pyiron_atomistics==0.2.55',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 65057c51a8d7fa1cedb7a990a1cc58e793d901b8 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 12 Sep 2022 14:54:58 +0000
Subject: [PATCH 371/434] Bump numpy from 1.23.2 to 1.23.3

Bumps [numpy](https://github.com/numpy/numpy) from 1.23.2 to 1.23.3.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/RELEASE_WALKTHROUGH.rst)
- [Commits](https://github.com/numpy/numpy/compare/v1.23.2...v1.23.3)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 4dea23e87..0c5977542 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.5.3',
-        'numpy==1.23.2',
+        'numpy==1.23.3',
         'pyiron_base==0.5.23',
         'scipy==1.9.1',
         'seaborn==0.11.2',

From 786f99122a0c0ce266c8104f6212cd581107d7b3 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 12 Sep 2022 14:55:19 +0000
Subject: [PATCH 372/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 7546bfb27..979838828 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -11,7 +11,7 @@ dependencies:
 - pyiron_atomistics =0.2.54
 - pyparsing =3.0.9
 - scipy =1.9.1
-- seaborn =0.11.2
+- seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.66

From 0eefb4067ce40a81802a9dc4b6fe3226efda8b51 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 12 Sep 2022 14:55:19 +0000
Subject: [PATCH 373/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 7546bfb27..88f987579 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.5.3
-- numpy =1.23.2
+- numpy =1.23.3
 - pyiron_base =0.5.23
 - pyiron_atomistics =0.2.54
 - pyparsing =3.0.9

From 372a9a9464df43031e2dfaa84c54ee4b82de1d83 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 12 Sep 2022 14:56:13 +0000
Subject: [PATCH 374/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 7546bfb27..7c5e6f734 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.3
 - numpy =1.23.2
 - pyiron_base =0.5.23
-- pyiron_atomistics =0.2.54
+- pyiron_atomistics =0.2.55
 - pyparsing =3.0.9
 - scipy =1.9.1
 - seaborn =0.11.2

From 71bdfa0e248908bac1a9ea1af232844b07b2409b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Sun, 18 Sep 2022 14:56:04 +0000
Subject: [PATCH 375/434] Bump moto from 4.0.2 to 4.0.3

Bumps [moto](https://github.com/spulec/moto) from 4.0.2 to 4.0.3.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.2...4.0.3)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 3fbf0d24e..c9f58edbf 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.70', 
-            'moto==4.0.2'
+            'moto==4.0.3'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 6d6dc33e283167a91009d8295fcf5c3cffefb109 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Sun, 18 Sep 2022 15:28:18 +0000
Subject: [PATCH 376/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 891f9e574..6aead2422 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.70
-- moto =4.0.2
+- moto =4.0.3

From 2e7c0819a507d9de995cbb9cd75aadb850295a09 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 19 Sep 2022 11:10:36 +0000
Subject: [PATCH 377/434] Bump matplotlib from 3.5.3 to 3.6.0

Bumps [matplotlib](https://github.com/matplotlib/matplotlib) from 3.5.3 to 3.6.0.
- [Release notes](https://github.com/matplotlib/matplotlib/releases)
- [Commits](https://github.com/matplotlib/matplotlib/compare/v3.5.3...v3.6.0)

---
updated-dependencies:
- dependency-name: matplotlib
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c9f58edbf..99c7e2f30 100644
--- a/setup.py
+++ b/setup.py
@@ -31,7 +31,7 @@
     keywords='pyiron',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
-        'matplotlib==3.5.3',
+        'matplotlib==3.6.0',
         'numpy==1.23.3',
         'pyiron_base==0.5.23',
         'scipy==1.9.1',

From d58c666a444074202c2542f55c8e92388fcca3a4 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 19 Sep 2022 11:10:46 +0000
Subject: [PATCH 378/434] Bump pyiron-atomistics from 0.2.55 to 0.2.56

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.55 to 0.2.56.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.55...pyiron_atomistics-0.2.56)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c9f58edbf..9d9849e49 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.55',
+            'pyiron_atomistics==0.2.56',
         ],
         'fenics': [
             'fenics==2019.1.0',

From 7352a6366df46b14bf88cf27b1b0b1e6ef0d49cc Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 19 Sep 2022 11:10:52 +0000
Subject: [PATCH 379/434] Bump boto3 from 1.24.70 to 1.24.75

Bumps [boto3](https://github.com/boto/boto3) from 1.24.70 to 1.24.75.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.70...1.24.75)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index c9f58edbf..88d009e58 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.70', 
+            'boto3==1.24.75', 
             'moto==4.0.3'
         ],
     },

From 0d7c9b16919b4f1e6dbc50277e8dd79cdd8a9281 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 19 Sep 2022 11:10:56 +0000
Subject: [PATCH 380/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 6aead2422..787150ef1 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -5,7 +5,7 @@ dependencies:
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib =3.5.3
+- matplotlib =3.6.0
 - numpy =1.23.3
 - pyiron_base =0.5.23
 - pyiron_atomistics =0.2.55

From a0747e2b3c67159e3b62154aa220c6f299041529 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 19 Sep 2022 11:11:07 +0000
Subject: [PATCH 381/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 6aead2422..5a0c73b24 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.5.3
 - numpy =1.23.3
 - pyiron_base =0.5.23
-- pyiron_atomistics =0.2.55
+- pyiron_atomistics =0.2.56
 - pyparsing =3.0.9
 - scipy =1.9.1
 - seaborn =0.12.0

From 65c183ef930761adf16b7cdb81956146242649d7 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 19 Sep 2022 11:12:37 +0000
Subject: [PATCH 382/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 6aead2422..3369fff56 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.70
+- boto3 =1.24.75
 - moto =4.0.3

From 5c4886c7e86335dcdae05c6212b8885b9d3abcc1 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 22 Sep 2022 11:37:58 +0200
Subject: [PATCH 383/434] Mlip: Raise error when accessing potential on
 unfinished job

---
 pyiron_contrib/atomistics/mlip/mlip.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pyiron_contrib/atomistics/mlip/mlip.py b/pyiron_contrib/atomistics/mlip/mlip.py
index 9af8cb5b4..72e26670d 100644
--- a/pyiron_contrib/atomistics/mlip/mlip.py
+++ b/pyiron_contrib/atomistics/mlip/mlip.py
@@ -112,6 +112,8 @@ def potential_dataframe(self, elements=None):
                                     "pair_coeff * *\n"
                         ]]
             })
+        else:
+            raise ValueError(f"Potential only available after job is finished, not {self.status}!")
 
     @property
     def potential(self):

From 0d28e1688065df066b91d2c51effa1eb6171e423 Mon Sep 17 00:00:00 2001
From: Marvin Poul <ponder@creshal.de>
Date: Thu, 22 Sep 2022 11:40:07 +0200
Subject: [PATCH 384/434] TrainingContainer: Check for empty pressures

---
 pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
index ac54aeb32..017eaab0a 100644
--- a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
+++ b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -403,7 +403,7 @@ def include_job(self, job, iteration_step=-1):
         pp = job["output/generic/stresses"]
         if pp is None:
             pp = job.output.pressures
-        if pp is not None:
+        if pp is not None and len(pp) > 0:
             stress = pp[iteration_step]
         else:
             stress = None

From 294ef56f021c98ab598ecf693400de6d9ad8971b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 26 Sep 2022 11:08:31 +0000
Subject: [PATCH 385/434] Bump boto3 from 1.24.75 to 1.24.80

Bumps [boto3](https://github.com/boto/boto3) from 1.24.75 to 1.24.80.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.75...1.24.80)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 3a497e449..9d7cfacb1 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.75', 
+            'boto3==1.24.80', 
             'moto==4.0.3'
         ],
     },

From 20942c18dbdb5d35e758920aee86b43896c73280 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 26 Sep 2022 11:09:31 +0000
Subject: [PATCH 386/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index c1a777326..6d56e4b72 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.75
+- boto3 =1.24.80
 - moto =4.0.3

From 3e4952264d497d9a730249f8bf6c5b2064a680ea Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 26 Sep 2022 13:06:48 +0000
Subject: [PATCH 387/434] Bump moto from 4.0.3 to 4.0.5

Bumps [moto](https://github.com/spulec/moto) from 4.0.3 to 4.0.5.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.3...4.0.5)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 9d7cfacb1..1a7a9f4e5 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.80', 
-            'moto==4.0.3'
+            'moto==4.0.5'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From b9b3b58da1df2836ffcf51d5cb11ed5359678436 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 26 Sep 2022 13:07:10 +0000
Subject: [PATCH 388/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 6d56e4b72..4f8c4bbbd 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.80
-- moto =4.0.3
+- moto =4.0.5

From c976010c376fae01c1aaf94c0b4b85e1b902bdc2 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 3 Oct 2022 11:08:21 +0000
Subject: [PATCH 389/434] Bump moto from 4.0.5 to 4.0.6

Bumps [moto](https://github.com/spulec/moto) from 4.0.5 to 4.0.6.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.5...4.0.6)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 1a7a9f4e5..7ef2899f2 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.80', 
-            'moto==4.0.5'
+            'moto==4.0.6'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 99be5a2a481310e41f4b26683124190c6757b8a6 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 3 Oct 2022 11:08:28 +0000
Subject: [PATCH 390/434] Bump pyiron-base from 0.5.23 to 0.5.24

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.23 to 0.5.24.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.23...pyiron_base-0.5.24)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 1a7a9f4e5..9a844bc65 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.6.0',
         'numpy==1.23.3',
-        'pyiron_base==0.5.23',
+        'pyiron_base==0.5.24',
         'scipy==1.9.1',
         'seaborn==0.12.0',
         'pyparsing==3.0.9'

From 7066aff3c8a6c8653a8a23627ecb70e7da01aeeb Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 3 Oct 2022 11:22:03 +0000
Subject: [PATCH 391/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4f8c4bbbd..cf46ea53c 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.80
-- moto =4.0.5
+- moto =4.0.6

From de9d36285ec43880cd045b67537f16406fe03853 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 3 Oct 2022 11:23:24 +0000
Subject: [PATCH 392/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4f8c4bbbd..07bb4fb74 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.6.0
 - numpy =1.23.3
-- pyiron_base =0.5.23
+- pyiron_base =0.5.24
 - pyiron_atomistics =0.2.56
 - pyparsing =3.0.9
 - scipy =1.9.1

From 3bf0a13b655bb9a975eb968341bfde62f448d3ab Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 3 Oct 2022 12:57:05 +0000
Subject: [PATCH 393/434] Bump pyiron-atomistics from 0.2.56 to 0.2.57

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.56 to 0.2.57.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.56...pyiron_atomistics-0.2.57)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 9a844bc65..383870511 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.56',
+            'pyiron_atomistics==0.2.57',
         ],
         'fenics': [
             'fenics==2019.1.0',

From f6538a4abd1bda1df5c39d283ccb2f573a75fe75 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 3 Oct 2022 13:03:48 +0000
Subject: [PATCH 394/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 07bb4fb74..c8655ace4 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.6.0
 - numpy =1.23.3
 - pyiron_base =0.5.24
-- pyiron_atomistics =0.2.56
+- pyiron_atomistics =0.2.57
 - pyparsing =3.0.9
 - scipy =1.9.1
 - seaborn =0.12.0

From 17a692d0f0d9e1dc452d61591fda16fa370285ba Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 3 Oct 2022 21:00:31 +0000
Subject: [PATCH 395/434] Bump boto3 from 1.24.80 to 1.24.84

Bumps [boto3](https://github.com/boto/boto3) from 1.24.80 to 1.24.84.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.80...1.24.84)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 6a5bce164..bcab41abd 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.80', 
+            'boto3==1.24.85', 
             'moto==4.0.6'
         ],
     },

From 39c2a1125b40929851a5c44d780c18a42c9df07f Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 3 Oct 2022 21:01:29 +0000
Subject: [PATCH 396/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 93d6a5ce4..cece2aa5d 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.80
+- boto3 =1.24.84
 - moto =4.0.6

From 34db09c0b32930475703d6fe2003718e61bf400e Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 10 Oct 2022 11:06:37 +0000
Subject: [PATCH 397/434] Bump moto from 4.0.6 to 4.0.7

Bumps [moto](https://github.com/spulec/moto) from 4.0.6 to 4.0.7.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.6...4.0.7)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index bcab41abd..9c78ed4c9 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.85', 
-            'moto==4.0.6'
+            'moto==4.0.7'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From c612c25613da33cc74f5045b8c7c67aed7989c4d Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 10 Oct 2022 11:06:53 +0000
Subject: [PATCH 398/434] Bump pyiron-base from 0.5.24 to 0.5.25

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.24 to 0.5.25.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.24...pyiron_base-0.5.25)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index bcab41abd..dcc95043d 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.6.0',
         'numpy==1.23.3',
-        'pyiron_base==0.5.24',
+        'pyiron_base==0.5.25',
         'scipy==1.9.1',
         'seaborn==0.12.0',
         'pyparsing==3.0.9'

From 5ad3f72310bd640c78c5e09fe6f7b24c20c4d72c Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 10 Oct 2022 11:06:59 +0000
Subject: [PATCH 399/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index cece2aa5d..3fc6ac0d0 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.84
-- moto =4.0.6
+- moto =4.0.7

From cf7931334b6c0bcc87d645af6601da64ea310b0d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 10 Oct 2022 11:14:05 +0000
Subject: [PATCH 400/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index cece2aa5d..8aabc17a7 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.6.0
 - numpy =1.23.3
-- pyiron_base =0.5.24
+- pyiron_base =0.5.25
 - pyiron_atomistics =0.2.57
 - pyparsing =3.0.9
 - scipy =1.9.1

From 893f18aac80fe4a2743712f13536b473988fd6f8 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 10 Oct 2022 13:10:33 +0000
Subject: [PATCH 401/434] Bump boto3 from 1.24.85 to 1.24.89

Bumps [boto3](https://github.com/boto/boto3) from 1.24.85 to 1.24.89.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.85...1.24.89)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 4f80f46e0..7df69fccc 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.85', 
+            'boto3==1.24.89', 
             'moto==4.0.7'
         ],
     },

From fa019f73be0a585c291ddf72b07cb339e1f9b979 Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Mon, 10 Oct 2022 07:17:43 -0600
Subject: [PATCH 402/434] Update environment.yml

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index c4ca1f373..3d08a5701 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.84
+- boto3 =1.24.89
 - moto =4.0.7

From 0e8f779520f070f2a8ebc885a139f6949c7c0490 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Tue, 11 Oct 2022 14:51:05 +0000
Subject: [PATCH 403/434] Bump matplotlib from 3.6.0 to 3.6.1

Bumps [matplotlib](https://github.com/matplotlib/matplotlib) from 3.6.0 to 3.6.1.
- [Release notes](https://github.com/matplotlib/matplotlib/releases)
- [Commits](https://github.com/matplotlib/matplotlib/compare/v3.6.0...v3.6.1)

---
updated-dependencies:
- dependency-name: matplotlib
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 7df69fccc..03a7f2ea0 100644
--- a/setup.py
+++ b/setup.py
@@ -31,7 +31,7 @@
     keywords='pyiron',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
-        'matplotlib==3.6.0',
+        'matplotlib==3.6.1',
         'numpy==1.23.3',
         'pyiron_base==0.5.25',
         'scipy==1.9.1',

From d4cc8b497537630569bcfd1839566bb8c4bc3b3e Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Tue, 11 Oct 2022 14:51:52 +0000
Subject: [PATCH 404/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3d08a5701..a08a9e26a 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -5,7 +5,7 @@ dependencies:
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib =3.6.0
+- matplotlib =3.6.1
 - numpy =1.23.3
 - pyiron_base =0.5.25
 - pyiron_atomistics =0.2.57

From f6edb6a5f7edae418d77cf868b6695be5a46add0 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 17 Oct 2022 11:15:27 +0000
Subject: [PATCH 405/434] Bump boto3 from 1.24.89 to 1.24.91

Bumps [boto3](https://github.com/boto/boto3) from 1.24.89 to 1.24.91.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.89...1.24.91)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 03a7f2ea0..0810d940b 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.89', 
+            'boto3==1.24.91', 
             'moto==4.0.7'
         ],
     },

From a383139082d332b7b6c8ee142fbec1c0c6a36ebe Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 17 Oct 2022 11:15:44 +0000
Subject: [PATCH 406/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index a08a9e26a..cbdc2f355 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.89
+- boto3 =1.24.91
 - moto =4.0.7

From e5ac413b6f2c0afc959e7e393f2c7666a4409efc Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 17 Oct 2022 11:15:45 +0000
Subject: [PATCH 407/434] Bump pyiron-base from 0.5.25 to 0.5.26

Bumps [pyiron-base](https://github.com/pyiron/pyiron_base) from 0.5.25 to 0.5.26.
- [Release notes](https://github.com/pyiron/pyiron_base/releases)
- [Changelog](https://github.com/pyiron/pyiron_base/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_base/compare/pyiron_base-0.5.25...pyiron_base-0.5.26)

---
updated-dependencies:
- dependency-name: pyiron-base
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 03a7f2ea0..64d5a0698 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     install_requires=[        
         'matplotlib==3.6.1',
         'numpy==1.23.3',
-        'pyiron_base==0.5.25',
+        'pyiron_base==0.5.26',
         'scipy==1.9.1',
         'seaborn==0.12.0',
         'pyparsing==3.0.9'

From 37c1a09c3a6fb8f0d064097c30878c0ea5c90659 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 17 Oct 2022 11:23:27 +0000
Subject: [PATCH 408/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index a08a9e26a..fad8e9d36 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -7,7 +7,7 @@ dependencies:
 - codacy-coverage
 - matplotlib =3.6.1
 - numpy =1.23.3
-- pyiron_base =0.5.25
+- pyiron_base =0.5.26
 - pyiron_atomistics =0.2.57
 - pyparsing =3.0.9
 - scipy =1.9.1

From 5004af65b345d6dcec2fee9014bbcc8f27cc2804 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 17 Oct 2022 12:39:08 +0000
Subject: [PATCH 409/434] Bump pyiron-atomistics from 0.2.57 to 0.2.58

Bumps [pyiron-atomistics](https://github.com/pyiron/pyiron_atomistics) from 0.2.57 to 0.2.58.
- [Release notes](https://github.com/pyiron/pyiron_atomistics/releases)
- [Changelog](https://github.com/pyiron/pyiron_atomistics/blob/master/CHANGELOG.md)
- [Commits](https://github.com/pyiron/pyiron_atomistics/compare/pyiron_atomistics-0.2.57...pyiron_atomistics-0.2.58)

---
updated-dependencies:
- dependency-name: pyiron-atomistics
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index d14cb8fac..782b638ff 100644
--- a/setup.py
+++ b/setup.py
@@ -41,7 +41,7 @@
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.57',
+            'pyiron_atomistics==0.2.58',
         ],
         'fenics': [
             'fenics==2019.1.0',

From f52168f30e5641376c9e09b19079817089c65f7d Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 17 Oct 2022 12:53:48 +0000
Subject: [PATCH 410/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 0a1859856..9fb78690b 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -8,7 +8,7 @@ dependencies:
 - matplotlib =3.6.1
 - numpy =1.23.3
 - pyiron_base =0.5.26
-- pyiron_atomistics =0.2.57
+- pyiron_atomistics =0.2.58
 - pyparsing =3.0.9
 - scipy =1.9.1
 - seaborn =0.12.0

From a98594684603405a0a2d37d15841dd6b2d4aa7c0 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 17 Oct 2022 13:20:09 +0000
Subject: [PATCH 411/434] Bump numpy from 1.23.3 to 1.23.4

Bumps [numpy](https://github.com/numpy/numpy) from 1.23.3 to 1.23.4.
- [Release notes](https://github.com/numpy/numpy/releases)
- [Changelog](https://github.com/numpy/numpy/blob/main/doc/RELEASE_WALKTHROUGH.rst)
- [Commits](https://github.com/numpy/numpy/compare/v1.23.3...v1.23.4)

---
updated-dependencies:
- dependency-name: numpy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 782b638ff..e43284017 100644
--- a/setup.py
+++ b/setup.py
@@ -32,7 +32,7 @@
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
         'matplotlib==3.6.1',
-        'numpy==1.23.3',
+        'numpy==1.23.4',
         'pyiron_base==0.5.26',
         'scipy==1.9.1',
         'seaborn==0.12.0',

From d5f7969d87dc9f58b24d56d32d59818fd35539ce Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 17 Oct 2022 13:20:24 +0000
Subject: [PATCH 412/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 9fb78690b..3473683aa 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -6,7 +6,7 @@ dependencies:
 - coverage
 - codacy-coverage
 - matplotlib =3.6.1
-- numpy =1.23.3
+- numpy =1.23.4
 - pyiron_base =0.5.26
 - pyiron_atomistics =0.2.58
 - pyparsing =3.0.9

From 30ced5a50a0b48e45194bd2854f41c64d97f52ae Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Tue, 18 Oct 2022 14:38:14 +0000
Subject: [PATCH 413/434] Bump scipy from 1.9.1 to 1.9.2

Bumps [scipy](https://github.com/scipy/scipy) from 1.9.1 to 1.9.2.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](https://github.com/scipy/scipy/compare/v1.9.1...v1.9.2)

---
updated-dependencies:
- dependency-name: scipy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index e43284017..72bd2afb5 100644
--- a/setup.py
+++ b/setup.py
@@ -34,7 +34,7 @@
         'matplotlib==3.6.1',
         'numpy==1.23.4',
         'pyiron_base==0.5.26',
-        'scipy==1.9.1',
+        'scipy==1.9.2',
         'seaborn==0.12.0',
         'pyparsing==3.0.9'
     ],

From 721b68ab9d076238791871ec58175e3c876f5b1c Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Tue, 18 Oct 2022 14:59:42 +0000
Subject: [PATCH 414/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 3473683aa..4ab2b2085 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -10,7 +10,7 @@ dependencies:
 - pyiron_base =0.5.26
 - pyiron_atomistics =0.2.58
 - pyparsing =3.0.9
-- scipy =1.9.1
+- scipy =1.9.2
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1

From 8ef995ced3fe410c0bd4c0da52b150be1e56b117 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 24 Oct 2022 11:06:00 +0000
Subject: [PATCH 415/434] Bump moto from 4.0.7 to 4.0.8

Bumps [moto](https://github.com/spulec/moto) from 4.0.7 to 4.0.8.
- [Release notes](https://github.com/spulec/moto/releases)
- [Changelog](https://github.com/spulec/moto/blob/master/CHANGELOG.md)
- [Commits](https://github.com/spulec/moto/compare/4.0.7...4.0.8)

---
updated-dependencies:
- dependency-name: moto
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 72bd2afb5..931303487 100644
--- a/setup.py
+++ b/setup.py
@@ -50,7 +50,7 @@
         'image': ['scikit-image==0.19.3'],
         'generic': [
             'boto3==1.24.91', 
-            'moto==4.0.7'
+            'moto==4.0.8'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),

From 53f8d6e7241ae95190ea225235932ddc2c1ceb0b Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 24 Oct 2022 11:06:14 +0000
Subject: [PATCH 416/434] Bump scipy from 1.9.2 to 1.9.3

Bumps [scipy](https://github.com/scipy/scipy) from 1.9.2 to 1.9.3.
- [Release notes](https://github.com/scipy/scipy/releases)
- [Commits](https://github.com/scipy/scipy/compare/v1.9.2...v1.9.3)

---
updated-dependencies:
- dependency-name: scipy
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index 72bd2afb5..5e3bf6d89 100644
--- a/setup.py
+++ b/setup.py
@@ -34,7 +34,7 @@
         'matplotlib==3.6.1',
         'numpy==1.23.4',
         'pyiron_base==0.5.26',
-        'scipy==1.9.2',
+        'scipy==1.9.3',
         'seaborn==0.12.0',
         'pyparsing==3.0.9'
     ],

From 0279e1da226380fe780b177e1ddbd2fc4d61fd97 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 24 Oct 2022 11:06:59 +0000
Subject: [PATCH 417/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4ab2b2085..e4bb49eec 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -15,4 +15,4 @@ dependencies:
 - scikit-image =0.19.3
 - randspg =0.0.1
 - boto3 =1.24.91
-- moto =4.0.7
+- moto =4.0.8

From c4e161626ae3c973a3d098f20a15f360c05a5a94 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 24 Oct 2022 11:17:15 +0000
Subject: [PATCH 418/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 4ab2b2085..a1058c38c 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -10,7 +10,7 @@ dependencies:
 - pyiron_base =0.5.26
 - pyiron_atomistics =0.2.58
 - pyparsing =3.0.9
-- scipy =1.9.2
+- scipy =1.9.3
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1

From d96021f7a5ed661a010a71af1e7c02202c713387 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 24 Oct 2022 12:39:10 +0000
Subject: [PATCH 419/434] Bump boto3 from 1.24.91 to 1.24.96

Bumps [boto3](https://github.com/boto/boto3) from 1.24.91 to 1.24.96.
- [Release notes](https://github.com/boto/boto3/releases)
- [Changelog](https://github.com/boto/boto3/blob/develop/CHANGELOG.rst)
- [Commits](https://github.com/boto/boto3/compare/1.24.91...1.24.96)

---
updated-dependencies:
- dependency-name: boto3
  dependency-type: direct:development
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index faca39782..70a336f06 100644
--- a/setup.py
+++ b/setup.py
@@ -49,7 +49,7 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.91', 
+            'boto3==1.24.96', 
             'moto==4.0.8'
         ],
     },

From 595ea0d07a5e3f38dce5d7e33d2e54b2f7da5456 Mon Sep 17 00:00:00 2001
From: pyiron-runner <pyiron@mpie.de>
Date: Mon, 24 Oct 2022 13:04:06 +0000
Subject: [PATCH 420/434] [dependabot skip] Update environment

---
 .ci_support/environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 37b8c2b64..1b67b20fc 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -14,5 +14,5 @@ dependencies:
 - seaborn =0.12.0
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.91
+- boto3 =1.24.96
 - moto =4.0.8

From 2d4ae43b51ec7caa1318058e3cb13d109d17225d Mon Sep 17 00:00:00 2001
From: Sam Waseda <o.waseda@mpie.de>
Date: Tue, 29 Nov 2022 18:21:07 +0100
Subject: [PATCH 421/434] create folder

---
 pyiron_contrib/atomistics/fitsnap/__init__.py | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 pyiron_contrib/atomistics/fitsnap/__init__.py

diff --git a/pyiron_contrib/atomistics/fitsnap/__init__.py b/pyiron_contrib/atomistics/fitsnap/__init__.py
new file mode 100644
index 000000000..e69de29bb

From 5565bc8e671dbfa0f51826e0231fb00307adbf9b Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Wed, 30 Nov 2022 07:49:44 +0100
Subject: [PATCH 422/434] modify gle_mlip

---
 pyiron_contrib/atomistics/pimd/gle_mlip.py | 254 +++++++++++++++++++++
 1 file changed, 254 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/pimd/gle_mlip.py

diff --git a/pyiron_contrib/atomistics/pimd/gle_mlip.py b/pyiron_contrib/atomistics/pimd/gle_mlip.py
new file mode 100644
index 000000000..46f4270db
--- /dev/null
+++ b/pyiron_contrib/atomistics/pimd/gle_mlip.py
@@ -0,0 +1,254 @@
+# coding: utf-8
+# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+
+from pyiron_base.storage.datacontainer import DataContainer
+from pyiron_atomistics.lammps.potential import LammpsPotentialFile
+from pyiron_contrib.atomistics.mlip.lammps import LammpsMlip, MlipInput
+
+import numpy as np
+import pandas as pd
+import xml.etree.ElementTree as ET
+import subprocess
+import os
+import shutil
+
+__author__ = "Raynol Dsouza"
+__copyright__ = "Copyright 2022, Max-Planck-Institut für Eisenforschung GmbH " \
+                "- Computational Materials Design (CM) Department"
+__version__ = "0.0"
+__maintainer__ = "Raynol Dsouza"
+__email__ = "dsouza@mpie.de"
+__status__ = "development"
+__date__ = "Aug 19, 2022"
+
+
+class GleMlip(LammpsMlip):
+    
+    def __init__(self, project, job_name):
+        super(GleMlip, self).__init__(project, job_name)
+        self.input = MlipInput()
+        self.custom_input = DataContainer(table_name='custom_inp')
+        self.custom_output = DataContainer(table_name='custom_out')
+        self._templates_directory = None
+        
+    @property
+    def templates_directory(self):
+        return self._templates_directory
+    
+    @templates_directory.setter
+    def templates_directory(self, templates_directory):
+        self._templates_directory = templates_directory
+    
+    @property
+    def potential(self):
+        return self.input.potential.df
+        
+    @potential.setter
+    def potential(self, potential_filename):
+        stringtypes = str
+        if isinstance(potential_filename, stringtypes):
+            if ".lmp" in potential_filename:
+                potential_filename = potential_filename.split(".lmp")[0]
+            potential_db = LammpsPotentialFile()
+            potential = potential_db.find_by_name(potential_filename)
+        elif isinstance(potential_filename, pd.DataFrame):
+            potential = potential_filename
+        else:
+            raise TypeError("Potentials have to be strings or pandas dataframes.")
+        self.input.potential.df = potential
+        
+    def calc_npt_md(self, temperature=300., stress_tensor=None, n_beads=4, timestep=1., damping_timescale=100., 
+                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
+        if np.array(stress_tensor).shape != np.eye(3).shape:
+            raise ValueError("stress_tensor must be an array of shape (3,3)")
+        self.custom_input.temperature = temperature
+        self.custom_input.stress_tensor = stress_tensor.flatten().tolist()
+        self.custom_input.n_beads = n_beads
+        self.custom_input.timestep = timestep
+        self.custom_input.damping_timescale = damping_timescale
+        self.custom_input.n_ionic_steps = n_ionic_steps
+        self.custom_input.n_print = n_print
+        self.custom_input.seed = seed
+        self.custom_input.port = port
+        self.custom_input.A = A
+        self.custom_input.C = C
+        
+    def write_potential(self):
+        self.input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
+        self.input.potential.copy_pot_files(self.working_directory)
+        
+    def write_init_xyz(self):
+        filepath = self.working_directory + '/init.xyz'
+        self.structure.write(filename=filepath, format='xyz')
+        cell = self.structure.cell.array.diagonal()
+        angle = self.structure.cell.angles()
+        with open(filepath, 'r') as file:
+            data = file.readlines()
+            data[1] = "# CELL(abcABC): " \
+                      + str(cell[0]) + " " + str(cell[1]) + " " + str(cell[2]) + " " \
+                      + str(angle[0]) + " " + str(angle[1]) + " "+str(angle[2]) + \
+                      " positions{angstrom} cell{angstrom}\n"
+        with open(filepath, 'w') as file:
+            file.writelines(data)
+            
+    def write_data_lmp(self):
+        filepath = self.working_directory + '/data.lmp'
+        self.structure.write(filename=filepath, format='lammps-data')
+        
+    def write_input_lmp(self):
+        filepath = self.working_directory + '/input.lmp'
+        mass = self.structure.get_masses()[0]
+        data = "# LAMMPS input file\n\n" + \
+               "atom_style \t atomic\n" + \
+               "units \t metal\n" + \
+               "dimension \t 3\n" + \
+               "boundary \t p p p\n" + \
+               "\n" + \
+               "read_data \t data.lmp\n" + \
+               "mass \t 1 " + str(mass) + "\n\n" + \
+               "include potential.inp\n\n" + \
+               "fix \t 1 all ipi " + self.job_name + " " + str(self.custom_input.port) + " unix\n" + \
+               "run \t 5000000"
+        with open(filepath, 'w') as file:
+            file.writelines(data)
+            
+    def write_ipi_xml(self):
+        tree = ET.parse(self._templates_directory+ '/gle_template_aniso.xml')
+        root = tree.getroot()
+        filepath = self.working_directory + '/ipi_input.xml'
+        for i in range(4):
+            root[0][i].attrib['stride'] = str(self.custom_input.n_print)
+        root[1].text = str(self.custom_input.n_ionic_steps)
+        root[2][0].text = str(self.custom_input.seed)
+        root[3][0].text = self.job_name
+        root[4][0].attrib['nbeads'] = str(self.custom_input.n_beads)
+        root[4][0][0].text = 'init.xyz'
+        root[4][0][1].text = str(self.custom_input.temperature)
+        root[4][2][0][0][0].text = str(self.custom_input.damping_timescale)
+        root[4][2][0][0][2].text = str((self.structure.cell.array.flatten()).tolist())
+        root[4][2][0][1][0].text = str(self.custom_input.A)
+        root[4][2][0][1][1].text = str(self.custom_input.C)
+        root[4][2][0][2].text = str(self.custom_input.timestep)
+        root[4][3][0].text = str(self.custom_input.temperature)
+        root[4][3][1].text = str(self.custom_input.stress_tensor)
+        tree.write(filepath)
+        
+    @staticmethod
+    def copy_file(src, dst):
+        shutil.copy(src, dst)
+        
+    def write_shell_scripts(self):
+        self.copy_file(self._templates_directory + '/run_ipi.sh', self.working_directory + '/run_ipi.sh')
+        self.copy_file(self._templates_directory + '/run_rdf.sh', self.working_directory + '/run_rdf.sh')
+        
+    def write_input(self):
+        if not os.path.isdir(self.working_directory): 
+            self.project_hdf5.create_working_directory()
+        super(GleMlip, self).write_input()
+        self.write_potential()
+        self.write_init_xyz()
+        self.write_data_lmp()
+        self.write_input_lmp()
+        self.write_ipi_xml()
+        self.write_shell_scripts()
+        
+    def collect_rdf(self):
+        f=open(self.working_directory + '/ipi_out.' + self.structure.get_chemical_symbols()[0] + self.structure.get_chemical_symbols()[0] + '.rdf.dat', "r")
+        lines=f.readlines()
+        rdf_r = []
+        rdf_g_r = []
+        for x in lines:
+            rdf_r.append(x.split()[0])
+            rdf_g_r.append(x.split()[1])
+        f.close()
+        return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
+        
+    def collect_props(self):
+        f = open(self.working_directory + '/ipi_out.out', "r")
+        lines=f.readlines()
+        time=[]
+        temperature=[]
+        en_kin=[]
+        en_pot=[]
+        volume=[]
+        pressure=[]
+        for x in lines:
+            if not x.startswith('#'):
+                time.append(x.split()[1])
+                temperature.append(x.split()[2])
+                en_kin.append(x.split()[3])
+                en_pot.append(x.split()[4])
+                volume.append(x.split()[5])
+                pressure.append(x.split()[6])
+        f.close()
+        self.custom_output.time = np.array([float(i) for i in time])
+        self.custom_output.temperature = np.array([float(i) for i in temperature])
+        self.custom_output.en_kin = np.array([float(i) for i in en_kin])
+        self.custom_output.en_pot = np.array([float(i) for i in en_pot])
+        self.custom_output.volume = np.array([float(i) for i in volume])
+        self.custom_output.pressure = np.array([float(i) for i in pressure])
+        self.custom_output.en_tot = self.custom_output.en_pot + self.custom_output.en_kin
+        
+    def collect_cells(self):
+        f = open(self.working_directory + '/ipi_out.pos_0.xyz')
+        lines=f.readlines()
+        abc = []
+        ABC = []
+        for x in lines:
+            if x.startswith("#"):
+                split_line = x.split()
+                abc.append([float(i) for i in split_line[2:5]])
+                ABC.append([float(i) for i in split_line[5:8]])
+        f.close()
+        self.custom_output.cell_abc = np.array(abc)
+        self.custom_output.cell_ABC = np.array(ABC)
+        
+    def collect_output(self):
+        self.collect_props()
+        self.collect_cells()
+        self.compress()
+        
+    def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
+        self.decompress()
+        rdf_list = [self.working_directory + '/./run_rdf.sh', 
+                    self.working_directory,
+                    str(self.custom_input.temperature),
+                    self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
+                    str(bins),
+                    str(r_min), str(r_max),
+                    str(thermalize)]
+        subprocess.check_call(rdf_list)
+        rdf_r, rdf_g_r = self.collect_rdf()
+        self.compress()
+        return rdf_r, rdf_g_r
+                        
+    def run_static(self):
+        try:
+            self.status.running = True
+            subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
+        except Exception:
+            self.status.aborted = True
+        if self.status.running:
+            self.status.collect = True
+            self.collect_output()
+            self.to_hdf()
+            if self.job_id is not None:
+                self.project.db.item_update(self._runtime(), self.job_id)
+            self.send_to_database()
+            self.update_master()
+            self.status.finished = True
+        
+    def to_hdf(self, hdf=None, group_name=None):
+        super(GleMlip, self).to_hdf(hdf=hdf, group_name=group_name)
+        self._structure_to_hdf()
+        self.custom_input.templates_directory = self._templates_directory
+        self.custom_input.to_hdf(self._hdf5)
+        self.custom_output.to_hdf(self._hdf5)
+
+    def from_hdf(self, hdf=None, group_name=None):
+        super(GleMlip, self).from_hdf(hdf=hdf, group_name=group_name)
+        self._structure_from_hdf()
+        self.custom_input.from_hdf(self._hdf5)
+        self._templates_directory = self.custom_input.templates_directory
+        self.custom_output.from_hdf(self._hdf5)
\ No newline at end of file

From 894e9ef9d8f1dbc35c3728965d64def4ba4ab814 Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Wed, 30 Nov 2022 07:53:48 +0100
Subject: [PATCH 423/434] add bond analysis

---
 .../mean_field/core/bond_analysis.py          | 702 ++++++++++++++++++
 1 file changed, 702 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/mean_field/core/bond_analysis.py

diff --git a/pyiron_contrib/atomistics/mean_field/core/bond_analysis.py b/pyiron_contrib/atomistics/mean_field/core/bond_analysis.py
new file mode 100644
index 000000000..e635dbb42
--- /dev/null
+++ b/pyiron_contrib/atomistics/mean_field/core/bond_analysis.py
@@ -0,0 +1,702 @@
+# coding: utf-8
+# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+# Distributed under the terms of "New BSD License", see the LICENSE file.
+
+import numpy as np
+from scipy import stats
+from scipy.constants import physical_constants
+
+from pyiron_base.jobs.job.generic import GenericJob
+from pyiron_base.storage.datacontainer import DataContainer
+from pyiron_atomistics.atomistics.structure.atoms import Atoms
+
+from matplotlib.colors import LinearSegmentedColormap
+import matplotlib.pyplot as plt
+
+KB = physical_constants['Boltzmann constant in eV/K'][0]
+myc = {'r': (1.0, 0.0, 44. / 255.), 'b': (71. / 255., 0.0, 167. / 255.), 'o': (1.0, 180. / 255., 7. / 255.),
+       'g': (0.0 / 255.0, 180. / 255., 7. / 255.)}
+
+
+class _BAInput(DataContainer):
+    """
+    Class to store input parameters for the Bond Analysis classes.
+    """
+
+    def __init__(self, **kwargs):
+        super().__init__(**kwargs)
+        self._structure = None
+        self._n_shells = None
+        self._cutoff_radius = None
+
+    @property
+    def structure(self) -> Atoms:
+        return self._structure
+
+    @structure.setter
+    def structure(self, atoms: Atoms):
+        if not isinstance(atoms, Atoms):
+            raise TypeError(f'structure must be of type Atoms but got {type(atoms)}')
+        self._structure = atoms
+
+    @property
+    def n_shells(self):
+        return self._n_shells
+
+    @n_shells.setter
+    def n_shells(self, n):
+        if not isinstance(n, int):
+            raise TypeError(f"n_shells must be an integer but got {type(n)}")
+        self._n_shells = n
+
+    @property
+    def cutoff_radius(self):
+        return self._cutoff_radius
+
+    @cutoff_radius.setter
+    def cutoff_radius(self, r):
+        if not isinstance(r, (int, float)):
+            raise TypeError(f"n_shells must be an integer/float but got {type(r)}")
+        self._cutoff_radius = r
+
+
+class _BondAnalysisParent(GenericJob):
+    def __init__(self, project, job_name):
+        super(_BondAnalysisParent, self).__init__(project, job_name)
+        self._python_only_job = True
+        self.input = _BAInput(table_name="job_input")
+        self.output = DataContainer(table_name="job_output")
+        self._nn = None
+        self._n_bonds_per_shell = None
+        self._all_nn_bond_vectors = None
+        self.histogram = _Histograms()
+
+    def validate_ready_to_run(self):
+        """
+        Check if necessary inputs are provided, and everything is in order for the computation to run.
+        """
+        if self.input.structure is None:
+            raise AttributeError('<job>.input.structure must be set')
+        if (self.input.n_shells is None) and (self.input.cutoff_radius is None):
+            raise AttributeError('either <job>.input.n_shells or <job>.input.cutoff_radius must be set')
+
+    def to_hdf(self, hdf=None, group_name=None):
+        """
+        Store the StructureToBonds object in the HDF5 File.
+
+        Args:
+            hdf (ProjectHDFio): HDF5 group object - optional
+            group_name (str): HDF5 subgroup name - optional
+        """
+        super(_BondAnalysisParent, self).to_hdf()
+        self.input.to_hdf(self.project_hdf5)
+        self.output.to_hdf(self.project_hdf5)
+
+    def from_hdf(self, hdf=None, group_name=None):
+        """
+        Restore the StructureToBonds object from the HDF5 File.
+
+        Args:
+            hdf (ProjectHDFio): HDF5 group object - optional
+            group_name (str): HDF5 subgroup name - optional
+        """
+        super(_BondAnalysisParent, self).from_hdf()
+        self.input.from_hdf(self.project_hdf5)
+        self.output.from_hdf(self.project_hdf5)
+
+
+class StaticBondAnalysis(_BondAnalysisParent):
+    """
+    A job that analyzes the bond relations in a minimized structure.
+    """
+
+    def __init__(self, project, job_name):
+        super(StaticBondAnalysis, self).__init__(project, job_name)
+
+    @staticmethod
+    def _set_cutoff_radius(structure, n_shells, cutoff_radius=None, eps=1e-5):
+        """
+        If cutoff radius is not specified as an input, set it based off of the n_shells.
+        Args:
+            structure:
+            n_shells:
+            cutoff_radius:
+            eps:
+
+        Returns:
+            cutoff_radius
+        """
+        if cutoff_radius is None:
+            nn = structure.get_neighbors(num_neighbors=1000)
+            all_shells = nn.shells[0]
+            needed_dists = len(all_shells[all_shells < n_shells + 1])
+            cutoff_radius = nn.distances[0][:needed_dists][-1] + eps
+        return cutoff_radius
+
+    @staticmethod
+    def _get_nn(structure, cutoff_radius):
+        """
+        Return the neighbors object.
+        Args:
+            structure:
+            cutoff_radius:
+
+        Returns:
+            neighbors
+            n_bonds_per_shell
+        """
+        neighbors = structure.get_neighbors(num_neighbors=None, cutoff_radius=cutoff_radius)
+        nn_distances = np.around(neighbors.distances, decimals=5)
+        _, _, n_bonds_per_shell = np.unique(np.around(nn_distances[0], decimals=5), return_inverse=True,
+                                            return_counts=True)
+        return neighbors, n_bonds_per_shell
+
+    @staticmethod
+    def _set_n_shells(nn_distances, n_shells=None):
+        """
+        If n_shells is not specified as an input, set it based off of the cutoff radius.
+        Args:
+            nn_distances:
+            n_shells:
+
+        Returns:
+            n_shells
+        """
+        if n_shells is None:
+            nn_dists = np.around(nn_distances[0], decimals=5)
+            n_shells = int(np.unique(nn_dists, return_index=True)[1][-1] + 1)
+        return n_shells
+
+    @staticmethod
+    def _populate_shells(n_bonds_per_shell, vectors, indices):
+        """
+        Arrange data according to shells.
+        Args:
+            n_bonds_per_shell:
+            vectors:
+            indices:
+
+        Returns:
+            vectors_per_shell
+        """
+        vectors_per_shell = []
+        sums = 0
+        for n in n_bonds_per_shell:
+            sorted_indices = np.argsort(indices[sums:sums + n])
+            vectors_per_shell.append(vectors[sums:sums + n][sorted_indices])
+            sums += n
+        return vectors_per_shell
+
+    @staticmethod
+    def _rotation_matrix_from_vectors(vec_1, vec_2):
+        """
+        Find the rotation matrix that aligns vec_1 to vec_2.
+        Args:
+            vec_1: A 3d "source" vector
+            vec_2: A 3d "destination" vector
+
+        Returns:
+            A transformation matrix (3x3) which when applied to vec1, aligns it with vec2.
+        """
+        a, b = (vec_1 / np.linalg.norm(vec_1)).reshape(3), (vec_2 / np.linalg.norm(vec_2)).reshape(3)
+        v = np.cross(a, b)
+        c = np.dot(a, b)
+        if np.any(v):  # if not all zeros then
+            s = np.linalg.norm(v)
+            kmat = np.array([[0, -v[2], v[1]], [v[2], 0, -v[0]], [-v[1], v[0], 0]])
+            return np.eye(3) + kmat + kmat.dot(kmat) * ((1 - c) / (s ** 2))
+        elif not np.any(v) and c < 0.:
+            return np.eye(3) * -1  # for opposite directions
+        else:
+            return np.eye(3)  # for identical directions
+
+    def _get_irreducible_bond_vector_per_shell(self, nn, n_bonds_per_shell):
+        """
+        Get one irreducible bond vector per nearest neighbor shell. If symmetries are known, this irreducible bond can
+            be used to generate all other bonds for the corresponding shell.
+        """
+        # arrange bond vectors according to their shells
+        bond_vectors_per_shell = self._populate_shells(vectors=np.around(nn.vecs[0], decimals=5),
+                                                       indices=nn.indices[0],
+                                                       n_bonds_per_shell=n_bonds_per_shell)
+        # save 1 irreducible bond vector per shell
+        per_shell_irreducible_bond_vectors = np.array([b[0] for b in bond_vectors_per_shell])
+        # get all the rotations from spglib
+        data = self.input.structure.get_symmetry()
+        # account for only 0 translation rotations
+        all_rotations = data['rotations'][np.argwhere(data['translations'][:48].sum(-1) < 1e-10).flatten()]
+        # and sort them doing the following:
+        per_shell_0K_rotations = []
+        all_nn_bond_vectors_list = []
+        for b in enumerate(per_shell_irreducible_bond_vectors):
+            # get 'unique bonds' from the spglib data
+            unique_bonds = np.unique(np.dot(b[1], all_rotations), axis=0)
+            args_list = []
+            for bond in unique_bonds:
+                # collect the arguments of the rotations that that give the unique bonds
+                args = []
+                for i, bd in enumerate(np.dot(b[1], all_rotations)):
+                    if np.array_equal(np.round(bd, decimals=5), np.round(bond, decimals=5)):
+                        args.append(i)
+                args_list.append(args[0])
+            # sort the arguments and append the rotations to a list...
+            per_shell_0K_rotations.append(all_rotations[np.sort(args_list)])
+            # and the unique bonds also, to another list...
+            all_nn_bond_vectors_list.append(np.dot(b[1], per_shell_0K_rotations[-1]))
+        # and clump the unique bonds into a single array
+        all_nn_bond_vectors_list = np.array([bonds for per_shell_bonds in all_nn_bond_vectors_list
+                                             for bonds in per_shell_bonds])
+        return per_shell_irreducible_bond_vectors, per_shell_0K_rotations, all_nn_bond_vectors_list
+
+    def _get_transformations(self, n_bonds_per_shell, all_nn_bond_vectors):
+        """
+        Get the transformation matrices that take the bond vectors of each shell from cartesian [x, y, z] axes to
+            [longitudinal, transverse1 and transverse2] axes.
+        Args:
+            n_bonds_per_shell:
+            all_nn_bond_vectors:
+
+        Returns:
+            per_shell_transformations
+        """
+        sums = 0
+        per_shell_transformation_matrices = []
+        for i in n_bonds_per_shell:
+            bonds = all_nn_bond_vectors[sums:sums + i].copy()
+            sums += i
+            # normalize the bonds
+            bonds /= np.linalg.norm(bonds, axis=1)[:, np.newaxis]
+            transformation_matrices = []
+            for b in bonds:
+                b1 = b.copy()  # first bond is the longitudinal bond
+                # second bond is normal to the first (transverse1). If multiple normal bonds, select 1
+                b2 = bonds[np.argwhere(np.round(bonds@b1, decimals=5) == 0.).flatten()[0]]
+                # third bond is then  normal to both the first and second bonds (transverse2)
+                b3 = np.cross(b1, b2)
+                if b1.dot(np.cross(b2, b3)) < 0.:  # if this condition is not met
+                    b2, b3 = b3, b2  # reverse b2 and b3
+                transformation_matrices.append(np.array([b1, b2, b3]))
+            per_shell_transformation_matrices.append(transformation_matrices)
+        return per_shell_transformation_matrices
+
+    @staticmethod
+    def _get_bond_indexed_neighbor_list(nn, n_bonds_per_shell, all_nn_bond_vectors, structure):
+        """
+        For each atom with index i, obtain the index of another atom M[i][j],
+            the difference between which gives bond vector index j.
+
+        If M_ij is the matrix, i belongs to [1,N], j belongs to [1,m], where,
+            i = index of atom 1
+            M_ij = index of atom 2
+            j = index of the unique bond vector between atoms 1 and 2
+            N = number of atoms
+            m = number of unique bonds
+        Args:
+            nn:
+            n_bonds_per_shell:
+            all_nn_bond_vectors:
+            structure:
+
+        Returns:
+            per_shell_bond_indexed_neighbor_list
+        """
+        nn_vecs = np.around(nn.vecs, decimals=5)
+        nn_indices = nn.indices
+        sums = 0
+        per_shell_bond_indexed_neighbor_list = []
+        for n in n_bonds_per_shell:
+            nn_vecs_per_shell = nn_vecs[:, sums:sums + n].copy()
+            nn_indices_per_shell = nn_indices[:, sums:sums + n].copy()
+            bond_vectors_list = all_nn_bond_vectors[sums:sums + n].copy()
+            sums += n
+            # initialize the M_ij matrix with shape [atoms x unique_bonds]
+            x_0 = np.around(structure.positions, decimals=5)  # zero Kelvin positions
+            M_ij = np.zeros([len(x_0), len(nn_vecs_per_shell[0])]).astype(int)
+            # populate the M_ij matrix
+            for i, per_atom_nn in enumerate(nn_vecs_per_shell):
+                for vec, ind in zip(per_atom_nn, nn_indices_per_shell[i]):
+                    try:
+                        j = np.argwhere(np.all(np.isclose(vec, bond_vectors_list), axis=1))[0, 0]
+                    except IndexError:  # this is an exception for HCP!
+                        j = np.argwhere(np.all(np.isclose(-vec, bond_vectors_list), axis=1))[0, 0]
+                    M_ij[i][j] = ind
+            per_shell_bond_indexed_neighbor_list.append(M_ij)
+        return per_shell_bond_indexed_neighbor_list
+
+    @staticmethod
+    def _get_bond_relations_list(per_shell_bond_indexed_neighbor_list):
+        """
+        Use the per_shell_bond_indexed_neighbor_list for each shell to generate a 'bond relations' list of the form [[i, m_ij, j], ...]
+            connecting every atom (with index i) in the structure to its nearest neighbor atom/s (with index m_ij),
+            giving a bond vector/s, which can be transformed to the direction of the irreducible bond vector of that
+            shell using a symmetry operation (with index j).
+        Args:
+            per_shell_bond_indexed_neighbor_list:
+
+        Returns:
+            per_shell_bond_relations
+        """
+        per_shell_bond_relations = []
+        for M_ij in per_shell_bond_indexed_neighbor_list:  # enumerate over shells
+            per_shell = []
+            for j, row in enumerate(M_ij.T):  # enumerate over bonds
+                per_bond = []
+                for i, m_ij in enumerate(row):  # enumerate over atoms
+                    per_bond.append([i+1, m_ij+1, j+1])  # atom_1_index, atom_2_index, symmetry_op_index
+                per_shell.append(per_bond)
+            per_shell_bond_relations.append(np.array(per_shell))
+        return per_shell_bond_relations
+
+    def analyze_bonds(self):
+        # set cutoff radius, if not already set
+        self.input.cutoff_radius = self._set_cutoff_radius(structure=self.input.structure,
+                                                           n_shells=self.input.n_shells,
+                                                           cutoff_radius=self.input.cutoff_radius,
+                                                           eps=1e-5)
+        # run get_neighbors
+        self._nn, self._n_bonds_per_shell = self._get_nn(structure=self.input.structure,
+                                                         cutoff_radius=self.input.cutoff_radius)
+        # if n_shells is not set in the input, make sure it is now
+        self.input.n_shells = self._set_n_shells(nn_distances=self._nn.distances,
+                                                 n_shells=self.input.n_shells)
+
+        # get irreducible bond vectors and 0K rotations
+        irr_bvs = self._get_irreducible_bond_vector_per_shell(nn=self._nn,
+                                                              n_bonds_per_shell=self._n_bonds_per_shell)
+        self.output.per_shell_irreducible_bond_vectors, self.output.per_shell_0K_rotations, \
+        self._all_nn_bond_vectors = irr_bvs
+        # get transformations
+        self.output.per_shell_transformation_matrices = self._get_transformations(
+            n_bonds_per_shell=self._n_bonds_per_shell,
+            all_nn_bond_vectors=self._all_nn_bond_vectors)
+        # get per_shell_bond_indexed_neighbor_list
+        self.output.per_shell_bond_indexed_neighbor_list = \
+            self._get_bond_indexed_neighbor_list(nn=self._nn, n_bonds_per_shell=self._n_bonds_per_shell,
+                                                 all_nn_bond_vectors=self._all_nn_bond_vectors,
+                                                 structure=self.input.structure)
+        # get bond relations
+        self.output.per_shell_bond_relations = \
+            self._get_bond_relations_list(per_shell_bond_indexed_neighbor_list=
+                                          self.output.per_shell_bond_indexed_neighbor_list)
+
+    def run_static(self):
+        self.analyze_bonds()
+        self.to_hdf()
+
+
+class MDBondAnalysis(_BondAnalysisParent):
+    """
+    A job which, given an MD trajectory, gives 'bond data' based off of the bond relations of the minimized structure.
+    """
+
+    def __init__(self, project, job_name):
+        super(MDBondAnalysis, self).__init__(project, job_name)
+        self.input.md_job = None
+        self.input.thermalize_snapshots = 20
+        self.input.md_trajectory = None
+        self.input.md_cells = None
+        self._structure = None
+        self._md_trajectory = None
+        self._md_cells = None
+        
+    @staticmethod
+    def _find_mic(cell, vectors, pbc=[True, True, True]):
+        """
+        Find vectors following minimum image convention (mic).
+            cell: The cell in reference to which the vectors are expressed.
+            vectors (list/numpy.ndarray): 3d vector or a list/array of 3d vectors.
+            pbc: Periodic bondary condition along each coordinate axis.
+        Returns: numpy.ndarray of the same shape as input with mic
+        """
+        vecs = np.asarray(vectors).reshape(-1, 3)
+        if any(pbc):
+            vecs = np.einsum('ji,nj->ni', np.linalg.inv(cell), vecs)
+            vecs[:, pbc] -= np.rint(vecs)[:, pbc]
+            vecs = np.einsum('ji,nj->ni', cell, vecs)
+        return vecs.reshape(np.asarray(vectors).shape)
+
+    def validate_ready_to_run(self):
+        """
+        Check if necessary inputs are provided, and everything is in order for the computation to run.
+        """          
+        if self.input.md_job is not None:
+            self._md_trajectory = self.input.md_job.output.unwrapped_positions[self.input.thermalize_snapshots:]
+            self._md_cells = self.input.md_job.output.cells[self.input.thermalize_snapshots:]
+        elif self.input.md_trajectory is not None:
+            self._md_trajectory = self.input.md_trajectory
+            if self.input.md_cells is None:
+                self._md_cells = np.array([self.input.structure.cell.array]*len(self._md_trajectory))
+        else:
+            raise AttributeError('Either <job>.input.md_job or <job>.input.md_trajectory must be set')
+            
+        static = StaticBondAnalysis(project=self.project_hdf5, job_name=self.job_name + '_static')
+        static.input = self.input
+        static.analyze_bonds()
+        self.output = static.output
+
+    def _get_xyz_bond_vectors(self, per_atom=False, return_out=False):
+        """
+        Use the 'bond relations' list to obtain the MD bond vectors for each shell.
+        """
+        self.output.per_shell_xyz_bond_vectors = []
+        for i, br_per_s in enumerate(self.output.per_shell_bond_relations):
+            per_shell = []
+            for bond in br_per_s:
+                bond_vectors = self._md_trajectory[:, bond[:, 1] - 1] - self._md_trajectory[:, bond[:, 0] - 1]
+                bond_vectors_mic = []
+                for j, snapshot in enumerate(bond_vectors):
+                    bond_vectors_mic.append(self._find_mic(self._md_cells[j], snapshot))
+                if per_atom:
+                    per_shell.append(np.array(bond_vectors_mic))
+                else:
+                    per_shell.append(np.array(bond_vectors_mic).reshape(-1, 3))
+            self.output.per_shell_xyz_bond_vectors.append(np.array(per_shell))
+        if return_out:
+            return self.output.per_shell_xyz_bond_vectors
+
+    def _get_long_t1_t2_bond_vectors(self):
+        """
+        Convert the MD bond vectors from cartesian [x, y, z] axes to [longitudinal, transverse1 and transverse2] axes,
+            using the transformation matrices for each bond in each shell.
+        """
+        self.output.per_shell_long_t1_t2_bond_vectors = []
+        for shell in np.arange(self.input.n_shells):
+            per_shell = []
+            for i, transform in enumerate(self.output.per_shell_transformation_matrices[shell]):
+                bond_vectors = self.output.per_shell_xyz_bond_vectors[shell][i]
+                transformed_vectors = np.dot(bond_vectors, transform.T)
+                transformed_vectors[:, 0] = np.linalg.norm(bond_vectors, axis=-1)
+                # the next 4 lines are an exception for HCP!
+                if np.any(transformed_vectors[:, 0] < 0.):
+                    for j, vec in enumerate(transformed_vectors):
+                        if vec[0] < 0.:
+                            transformed_vectors[j] = -vec
+                per_shell.append(transformed_vectors)
+            self.output.per_shell_long_t1_t2_bond_vectors.append(np.array(per_shell))
+
+    @staticmethod
+    def _cartesian_to_cylindrical(vector):
+        """
+        Helper method for get_md_cylindrical_long_t1_t2.
+        """
+        if len(vector.shape) == 1:
+            vector = np.array([vector])
+        r = np.linalg.norm(vector[:, -2:], axis=1)
+        phi = np.arctan2(vector[:, 2], vector[:, 1])
+        return np.array([vector[:, 0], r, phi]).T
+
+    def _get_long_r_phi_bond_vectors(self):
+        """
+        Convert the [longitudinal, transverse1 and transverse2] which are cartesian axes to cylindrical axes
+            [longitudinal, r and phi].
+        """
+        self.output.per_shell_long_r_phi_bond_vectors = []
+        for shell in self.output.per_shell_long_t1_t2_bond_vectors:
+            per_bond = []
+            for bond in shell:
+                per_bond.append(self._cartesian_to_cylindrical(bond))
+            self.output.per_shell_long_r_phi_bond_vectors.append(np.array(per_bond))
+
+    def run_static(self):
+        self._get_xyz_bond_vectors()
+        self._get_long_t1_t2_bond_vectors()
+        #self._get_long_r_phi_bond_vectors()
+        self.to_hdf()
+
+    def get_1d_histogram_xyz(self, shell=0, bond=None, n_bins=20, d_range=None, density=True, axis=0,
+                             moment=True):
+        return self.histogram.get_per_shell_1d_histogram(self.output.per_shell_xyz_bond_vectors, shell=shell, bond=bond,
+                                                         n_bins=n_bins, d_range=d_range, density=density, axis=axis,
+                                                         moment=moment)
+
+    def get_1d_histogram_long_t1_t2(self, shell=0, bond=None, n_bins=20, d_range=None, density=True, axis=0,
+                                    moment=True):
+        return self.histogram.get_per_shell_1d_histogram(self.output.per_shell_long_t1_t2_bond_vectors, shell=shell,
+                                                         bond=bond, n_bins=n_bins, d_range=d_range, density=density,
+                                                         axis=axis, moment=moment)
+
+    def get_1d_histogram_long_r_phi(self, shell=0, bond=None, n_bins=20, d_range=None, density=True, axis=0,
+                                    moment=True):
+        return self.histogram.get_per_shell_1d_histogram(self.output.per_shell_long_r_phi_bond_vectors, shell=shell,
+                                                         bond=bond, n_bins=n_bins, d_range=d_range, density=density,
+                                                         axis=axis, moment=moment)
+
+    def get_3d_histogram_xyz(self, shell=0, bond=None, n_bins=20, d_range=None, density=True):
+        return self.histogram.get_per_shell_3d_histogram(self.output.per_shell_xyz_bond_vectors, supp_data=None, shell=shell, bond=bond,
+                                                         n_bins=n_bins, d_range=d_range, density=density)
+
+    def get_3d_histogram_long_t1_t2(self, shell=0, bond=None, n_bins=20, d_range=None, density=True):
+        return self.histogram.get_per_shell_3d_histogram(self.output.per_shell_long_t1_t2_bond_vectors, 
+                                                         supp_data=self.output.per_shell_xyz_bond_vectors, shell=shell,
+                                                         bond=bond, n_bins=n_bins, d_range=d_range, density=density)
+
+    def get_3d_histogram_long_r_phi(self, shell=0, bond=None, n_bins=20, d_range=None, density=True):
+        return self.histogram.get_per_shell_3d_histogram(self.output.per_shell_long_r_phi_bond_vectors, shell=shell, supp_data=None,
+                                                         bond=bond, n_bins=n_bins, d_range=d_range, density=density)
+
+    def get_potential_long_r_phi(self, temperature=300., shell=0, bond=None, n_bins=20, d_range=None, density=True):
+        pd, bins = self.get_3d_histogram_long_r_phi(shell=shell, bond=bond, n_bins=n_bins, d_range=d_range,
+                                                    density=density)
+        r_bins = bins[1][0, :, 0]
+        delta_r = (r_bins[1] - r_bins[0]) / 2
+        mean_over_phi_pd = pd.mean(axis=-1)
+        # since in cylindrical coordinates, the pd of r needs to be divided by the bins,
+        mean_over_phi_pd /= np.outer(np.ones(n_bins), r_bins + delta_r)
+        mean_over_phi_pd /= mean_over_phi_pd.sum()
+        potential = -KB * temperature * np.log(mean_over_phi_pd + 1e-10)
+        potential = potential.T
+        return potential - potential.min(), np.meshgrid(bins[0][:, 0, 0], bins[1][0, :, 0])
+
+    def get_potential_long_t1_t2(self, temperature=300., shell=0, bond=None, n_bins=20, d_range=None, density=True,
+                                 mean_over_final_axis=False):
+        pd, bins = self.get_3d_histogram_long_t1_t2(shell=shell, bond=bond, n_bins=n_bins, d_range=d_range,
+                                                    density=density)
+        if mean_over_final_axis:
+            pd = pd.mean(axis=-1)
+        pd /= pd.sum()
+        potential = -KB * temperature * np.log(pd + 1e-10)
+        if mean_over_final_axis:
+            return (potential - potential.min()).T, np.meshgrid(bins[0][:, 0, 0], bins[1][0, :, 0])
+        else:
+            return potential - potential.min(), bins
+
+
+    @staticmethod
+    def _get_rho_corr_and_uncorr(x_data, y_data, n_bins=101):
+        rho_corr, x_edges, y_edges = np.histogram2d(x_data, y_data, (n_bins, n_bins), density=True)
+        rho_uncorr = np.outer(rho_corr.sum(axis=1), rho_corr.sum(axis=0))
+        return rho_corr / rho_corr.sum(), rho_uncorr / rho_uncorr.sum(), x_edges, y_edges
+
+    @staticmethod
+    def _get_corr_column_value(axis):
+        if axis == 'long':
+            return 0
+        elif axis == 't1':
+            return 1
+        elif axis == 't2':
+            return 2
+        else:
+            raise ValueError("choose between long, t1, and t2")
+
+    def _get_correlations(self, shell, bond_x, bond_y, axis_x, axis_y, n_bins):
+        all_bonds = self.output.per_shell_long_t1_t2_bond_vectors[shell]
+        n_bonds = len(all_bonds)
+        if (bond_x >= n_bonds) or (bond_y >= n_bonds):
+            raise ValueError("there are only {} bonds in shell {}".format(n_bonds, shell))
+        axis_0 = self._get_corr_column_value(axis_x)
+        axis_1 = self._get_corr_column_value(axis_y)
+        return self._get_rho_corr_and_uncorr(x_data=all_bonds[bond_y, :, axis_0], y_data=all_bonds[bond_x, :, axis_1],
+                                             n_bins=n_bins)
+
+    def get_mutual_information(self, shell=0, bond_x=0, bond_y=0, axis_x='long', axis_y='long', n_bins=101):
+        rho_corr, rho_uncorr, _, _ = self._get_correlations(shell=shell, bond_x=bond_x, bond_y=bond_y, axis_x=axis_x,
+                                                            axis_y=axis_y, n_bins=n_bins)
+        sel = (rho_uncorr > 0.0) * (rho_corr > 0.0)
+        return -(np.log((rho_corr[sel]) / rho_uncorr[sel]) * rho_uncorr[sel]).sum()
+
+    def plot_correlations(self, shell=0, bond_x=0, bond_y=0, axis_x='long', axis_y='long', n_bins=101):
+        rho_corr, rho_uncorr, x_edges, y_edges = self._get_correlations(shell=shell, bond_x=bond_x,
+                                                                        bond_y=bond_y, axis_x=axis_x,
+                                                                        axis_y=axis_y, n_bins=n_bins)
+        rho_diff = rho_corr - rho_uncorr
+        cm = LinearSegmentedColormap.from_list('my_spec', [myc['b'], (1, 1, 1), myc['o']], N=n_bins)
+        plims = x_edges.min(), x_edges.max(), y_edges.min(), y_edges.max()  # plot limits
+        plt.imshow(rho_diff[::-1, :], cmap=cm, extent=plims)
+        plt.xticks(np.around(np.linspace(plims[0], plims[1], 5), decimals=2))
+        plt.yticks(np.around(np.linspace(plims[2], plims[3], 5), decimals=2))
+        plt.xlabel(axis_x + '_' + str(bond_x))
+        plt.ylabel(axis_y + '_' + str(bond_y))
+        plt.show()
+
+
+class _Histograms(object):
+    """
+    A helper class which gives histograms of the input 'bond_representation', which is bond data of a single bond in a
+        shell or all the bonds in the shell, represented in either [x, y, z] coordinates, [longitudinal, transverse1,
+        transverse2] coordinates or [longitudinal, r, phi] coordinates.
+    """
+
+    @staticmethod
+    def _get_bin_centers(bins):
+        if len(bins) == 3:
+            x_bins, y_bins, z_bins = bins
+            return [(x_bins[1:] + x_bins[:-1]) / 2, (y_bins[1:] + y_bins[:-1]) / 2, (z_bins[1:] + z_bins[:-1]) / 2]
+        else:
+            return (bins[1:] + bins[:-1]) / 2
+
+    @staticmethod
+    def _check_histogram_bonds(required_data, bond, shell):
+        """
+        Helper method to get_per_shell_3d_histogram and get_per_shell_1d_histogram
+        Args:
+            required_data:
+            bond:
+            shell:
+
+        Returns:
+            required_data
+        """
+        if bond is None:
+            required_data = required_data.reshape(-1, 3)  # flatten over all bonds in the shell
+        else:
+            n_bonds = len(required_data)
+            if bond >= n_bonds:
+                raise ValueError("there are only {} bonds in shell {}".format(n_bonds, shell))
+            required_data = required_data[bond]
+        return required_data
+
+    def get_per_shell_1d_histogram(self, bond_representation, shell=0, bond=None, n_bins=20, d_range=None,
+                                   density=True, axis=0, moment=True):
+        """
+        Get the 1d-histograms of data:
+        Args:
+            bond_representation: Histogram of which data to be obtained. 'bond_vectors' or 'long_t1_t2' or 'cyl_long_t1_t2'
+                (Default is 'bond_vectors')
+            shell: The shell (Default is 0, the 0th shell)
+            bond: The bond whose 3D histogram is to be obtained (Default is None, flatten over all the bonds)
+            n_bins: Number of bins along each axis (Default is 20 bins)
+            d_range: The range of the bins along each axis (Default is None, set range to the min/max of the bins)
+            density: If True, returns the probability densities, else returns counts (Default is True)
+            axis: Along which axis to get the histogram (Default is 0, the 0th axis)
+            moment: If True, returns the moments 1-4 of the distribution (Default is True)
+
+        Returns:
+            rho (bins): The counts/probability densities
+            centered_bins (list[x-bins, y-bins, z-bins]): The center values of the bins
+        """
+        if axis not in [0, 1, 2, -1, -2, -3]:
+            raise ValueError("axis can only take values 0, 1, 2, -1, -2, -3")
+        required_data = bond_representation[shell]
+        required_data = self._check_histogram_bonds(required_data=required_data, bond=bond, shell=shell)
+        rho, bins = np.histogram(required_data[:, axis], bins=n_bins, range=d_range, density=density)
+        if moment:
+            moments = [np.mean(required_data[:, axis])]
+            moments += [stats.moment(a=required_data[:, axis], moment=i) for i in np.arange(2, 5)]
+            return rho/rho.sum(), self._get_bin_centers(bins=bins), moments
+        else:
+            return rho/rho.sum(), self._get_bin_centers(bins=bins)
+
+    def get_per_shell_3d_histogram(self, bond_representation, supp_data=None, shell=0, bond=None, n_bins=20, d_range=True,
+                                   density=True):
+        """
+        Get the 3d-histograms of data:
+        Args:
+            bond_representation: Histogram of which data to be obtained. 'bond_vectors' or 'long_t1_t2' or 'cyl_long_t1_t2'
+                (Default is 'bond_vectors')
+            shell: The shell (Default is 0, the 0th shell)
+            bond: The bond whose 3D histogram is to be obtained (Default is None, flatten over all the bonds)
+            n_bins: Number of bins along each axis (Default is 20 bins)
+            d_range: The range of the bins along each axis (Default is None, set range to the min/max of the bins)
+            density: If True, returns the probability densities, else returns counts (Default is True)
+
+        Returns:
+            rho (bins x bins x bins): The counts/probability densities
+            centered_bins (list[x-bins, y-bins, z-bins]): The center values of the bins
+        """
+        required_data = bond_representation[shell]
+        required_data = self._check_histogram_bonds(required_data=required_data, bond=bond, shell=shell)
+        rho, bins = np.histogramdd(required_data, bins=n_bins, density=density)
+        rho /= rho.sum()
+        bins = self._get_bin_centers(bins=bins)
+        bins_3d = np.meshgrid(bins[0], bins[1], bins[2], indexing='ij')
+        return rho, bins_3d

From c5bc54217b350a42212aa77e614b592e695f708d Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Wed, 30 Nov 2022 08:04:03 +0100
Subject: [PATCH 424/434] add md data generation notebook

---
 .../atomistics/mean_field/morse_al_md.ipynb   | 289 ++++++++++++++++++
 1 file changed, 289 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/mean_field/morse_al_md.ipynb

diff --git a/pyiron_contrib/atomistics/mean_field/morse_al_md.ipynb b/pyiron_contrib/atomistics/mean_field/morse_al_md.ipynb
new file mode 100644
index 000000000..39f96abc1
--- /dev/null
+++ b/pyiron_contrib/atomistics/mean_field/morse_al_md.ipynb
@@ -0,0 +1,289 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "a73bce6e",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:20:48.229238Z",
+     "start_time": "2022-09-26T13:20:44.058044Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "import pandas as pd\n",
+    "\n",
+    "from os.path import abspath, join, isfile\n",
+    "from os import remove\n",
+    "from shutil import rmtree\n",
+    "from glob import glob\n",
+    "\n",
+    "from pyiron_atomistics import Project\n",
+    "from pyiron_contrib.atomistics.mean_field.core.bond_analysis import StaticBondAnalysis\n",
+    "\n",
+    "def cleanup_job(job):\n",
+    "    \"\"\"\n",
+    "    Removes all the child jobs (files AND folders) to save disk space and reduce file count, and only keeps\n",
+    "    the hdf file.\n",
+    "    \"\"\"\n",
+    "    for f in glob(abspath(join(job.working_directory, '../..')) + '/' + job.job_name + '_*'):\n",
+    "        if isfile(f):\n",
+    "            remove(f)\n",
+    "        else:\n",
+    "            rmtree(f)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "7bd29db7",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:20:52.734516Z",
+     "start_time": "2022-09-26T13:20:48.233296Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "alpha=1.5\n",
+    "pr = Project('morse_al/md_runs_nvt/alpha_' + str(alpha).replace('.', '_'))\n",
+    "# pr.remove_jobs(recursive=True)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "0d0bea2d",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:20:53.479854Z",
+     "start_time": "2022-09-26T13:20:53.475012Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# potential functions\n",
+    "D = 0.1\n",
+    "a_0 = 2.856\n",
+    "kappa = 0.\n",
+    "\n",
+    "# for lammps\n",
+    "def md_morse(D=D, alpha=alpha, r_0=a_0, b=1):\n",
+    "    config = 'atom_style bond\\nbond_style morse\\n'\n",
+    "    for i in range(b):\n",
+    "        vals = (i+1, D, alpha, a_0)\n",
+    "        config += 'bond_coeff %d %.7f %.7f %.7f\\n'%(vals)\n",
+    "    return pd.DataFrame({'Name': ['Morse'],\n",
+    "                         'Filename': [[]],                             \n",
+    "                         'Model'   : ['Morse'], \n",
+    "                         'Species' : [['Al']], \n",
+    "                         'Config'  : [[config]]})"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "587e4da6",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:20:54.061220Z",
+     "start_time": "2022-09-26T13:20:54.057138Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# standard stuff\n",
+    "\n",
+    "element = 'Al'\n",
+    "supercell_size = 4\n",
+    "n_atoms = 4*supercell_size**3\n",
+    "samples = 5\n",
+    "md_steps = 1e4\n",
+    "md_samples = md_steps / 2000\n",
+    "temperatures = np.linspace(100, 900, 9)\n",
+    "base_structure = pr.create.structure.bulk(name=element, cubic=True).repeat(supercell_size)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "9300f452",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:21:01.120643Z",
+     "start_time": "2022-09-26T13:20:59.785630Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# relax the structure to atm pressure\n",
+    "\n",
+    "minim_job = pr.create.job.Lammps('minim_job', delete_existing_job=True)\n",
+    "minim_job.structure = base_structure\n",
+    "minim_job.potential = md_morse()\n",
+    "minim_job.calc_minimize(pressure=0.0001)\n",
+    "minim_job.run()\n",
+    "structure = minim_job.get_structure()\n",
+    "a_0 = (structure.cell/supercell_size/np.sqrt(2))[0][0]\n",
+    "U_0 = minim_job.output.energy_pot[-1]/n_atoms"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "52748d3b",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:21:02.060511Z",
+     "start_time": "2022-09-26T13:21:01.508450Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# analyze bonds and get rotations and displacement matrix\n",
+    "\n",
+    "stat_ba = pr.create_job(StaticBondAnalysis, 'stat_ba', delete_existing_job=True)\n",
+    "stat_ba.input.structure = structure.copy()\n",
+    "stat_ba.input.n_shells = 1\n",
+    "stat_ba.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "6f6ff28b-77f4-4dbd-bb65-11ac339758e9",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:21:02.332021Z",
+     "start_time": "2022-09-26T13:21:02.328904Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# from the static bond analysis, create a bonds list that can be passed to a pyiron lammps job\n",
+    "\n",
+    "def get_bonds_list(bond_relations):\n",
+    "    # for FCC, only include 6 bonds out of 12, as other 6 are anti-parallel\n",
+    "    bonds_list = bond_relations[::2]\n",
+    "    for (per_bond_relations, i) in zip(bonds_list, np.arange(len(bonds_list))+1):\n",
+    "        # change bond type index\n",
+    "        per_bond_relations[:, 2] = i\n",
+    "    return bonds_list.reshape(-1, 3)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "a73a0ec1",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "## Run NVT job first and then run NVE"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "e59068ed",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:21:21.131093Z",
+     "start_time": "2022-09-26T13:21:10.725370Z"
+    },
+    "scrolled": true
+   },
+   "outputs": [],
+   "source": [
+    "## NVT\n",
+    "\n",
+    "# for i, temp in enumerate(temperatures):\n",
+    "#     temp_group = pr.create_group('temp_' + str(i))\n",
+    "#     for j in range(samples):\n",
+    "#         job = temp_group.create.job.Lammps('npt_temp_' + str(i) + '_sample_' + str(j), delete_existing_job=True)\n",
+    "#         job.structure = structure.copy()\n",
+    "#         job.structure.bonds = get_bonds_list(stat_ba.output.per_shell_bond_relations[0].copy())\n",
+    "#         job.potential = md_morse(b=6)\n",
+    "#         job.calc_md(temperature=temp, pressure=None, n_ionic_steps=md_steps, n_print=md_samples,\n",
+    "#                     langevin=True, pressure_damping_timescale=100., time_step=1.)\n",
+    "#         job.input.control.energy_pot_per_atom()\n",
+    "#         job.write_restart_file()\n",
+    "#         job.server.queue = 'cmti'\n",
+    "#         job.server.cores = 4\n",
+    "#         job.server.runtime = 3600\n",
+    "#         job.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "5047f781",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:24:54.986620Z",
+     "start_time": "2022-09-26T13:23:52.441768Z"
+    },
+    "scrolled": true
+   },
+   "outputs": [],
+   "source": [
+    "## NVE\n",
+    "\n",
+    "for i, temp in enumerate(temperatures):\n",
+    "    temp_group = pr.create_group('temp_' + str(i))\n",
+    "    for j in range(samples):\n",
+    "        job = pr.load('npt_temp_' + str(i) + '_sample_' + str(j))\n",
+    "        job_nve = job.restart(job_type=pr.job_type.Lammps, job_name='nve_temp_' + str(i) + '_sample_' + str(j))\n",
+    "        job_nve.calc_md(temperature=None, n_print=md_samples, n_ionic_steps=md_steps)\n",
+    "        del job_nve.input.control[\"fix___langevin\"]\n",
+    "        job.server.queue = 'cmti'\n",
+    "        job.server.cores = 4\n",
+    "        job.server.runtime = 3600\n",
+    "        job_nve.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "3c255818",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-09-26T13:27:10.391451Z",
+     "start_time": "2022-09-26T13:26:52.268307Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "## to delete all LAMMPS files, and only keep the pyiron job\n",
+    "\n",
+    "for i in range(len(temperatures)):\n",
+    "    for j in range(samples):\n",
+    "        cleanup_job(job_npt)\n",
+    "        cleanup_job(job_nve)"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.8.15"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

From 8049ed0d7e5882adec74b35120e23f226a8a56bf Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 13:44:50 +0100
Subject: [PATCH 425/434] add nvt notebook

---
 .../mean_field/morse_mf_al_nvt.ipynb          | 810 ++++++++++++++++++
 1 file changed, 810 insertions(+)
 create mode 100644 pyiron_contrib/atomistics/mean_field/morse_mf_al_nvt.ipynb

diff --git a/pyiron_contrib/atomistics/mean_field/morse_mf_al_nvt.ipynb b/pyiron_contrib/atomistics/mean_field/morse_mf_al_nvt.ipynb
new file mode 100644
index 000000000..0a47c5ba5
--- /dev/null
+++ b/pyiron_contrib/atomistics/mean_field/morse_mf_al_nvt.ipynb
@@ -0,0 +1,810 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "04ace7b5",
+   "metadata": {},
+   "source": [
+    "# Bond lattice mean-field model for a Morse potential - NVT"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "08515601",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:29.787937Z",
+     "start_time": "2022-12-01T12:39:18.101470Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/cmmc/u/system/SLES12/soft/pyiron/dev/anaconda3/lib/python3.8/site-packages/pkg_resources/__init__.py:123: PkgResourcesDeprecationWarning: NOT-A-GIT-REPOSITORY is an invalid version and will not be supported in a future release\n",
+      "  warnings.warn(\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7aef85872b764f33b9afa27055579fa6",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": []
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "from pyiron_atomistics import Project\n",
+    "\n",
+    "from scipy.interpolate import UnivariateSpline, CubicSpline\n",
+    "from scipy.optimize import root_scalar, root\n",
+    "from scipy.integrate import cumtrapz\n",
+    "\n",
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "import pandas as pd\n",
+    "from matplotlib import gridspec\n",
+    "\n",
+    "from scipy.constants import physical_constants\n",
+    "KB = physical_constants['Boltzmann constant in eV/K'][0]\n",
+    "\n",
+    "from pyiron_contrib.atomistics.mean_field.core.bond_analysis import StaticBondAnalysis, MDBondAnalysis\n",
+    "\n",
+    "import seaborn as sns\n",
+    "sns.set_context('paper', font_scale=1.5, rc={\"lines.linewidth\": 2})"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "c9c25b36",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:29.793519Z",
+     "start_time": "2022-12-01T12:39:29.788229Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "alpha = 1.5\n",
+    "pr = Project('morse_al/mfm')\n",
+    "pr_md_nvt = Project('morse_al/md_runs_nvt/alpha_' + str(alpha).replace('.', '_'))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "d1e84e27",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:29.800805Z",
+     "start_time": "2022-12-01T12:39:29.793725Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# potential functions\n",
+    "D = 0.1\n",
+    "a_0 = 2.856\n",
+    "kappa = 0.\n",
+    "\n",
+    "# for lammps\n",
+    "def md_morse(D=D, alpha=alpha, r_0=a_0, b=1):\n",
+    "    config = 'atom_style bond\\nbond_style morse\\n'\n",
+    "    for i in range(b):\n",
+    "        vals = (i+1, D, alpha, a_0)\n",
+    "        config += 'bond_coeff %d %.7f %.7f %.7f\\n'%(vals)\n",
+    "    return pd.DataFrame({'Name': ['Morse'],\n",
+    "                         'Filename': [[]],                             \n",
+    "                         'Model'   : ['Morse'], \n",
+    "                         'Species' : [['Al']], \n",
+    "                         'Config'  : [[config]]})\n",
+    "\n",
+    "# longitudinal_potential\n",
+    "def morse(r, D=D, alpha=alpha, a_0=a_0):\n",
+    "    return D*(1.0+np.exp(-2.0*alpha*(r-a_0)) - 2.0*np.exp(-alpha*(r-a_0)))\n",
+    "\n",
+    "def dmorse(r, D=D, alpha=alpha, a_0=a_0):\n",
+    "    return -2.0*alpha*D*(np.exp(-2.0*alpha*(r-a_0)) - np.exp(-alpha*(r-a_0)))\n",
+    "\n",
+    "# harmonic potential\n",
+    "def harm(r, kappa=kappa):\n",
+    "    return D*alpha*alpha*kappa*(r**2)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "f1997bca",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:29.807240Z",
+     "start_time": "2022-12-01T12:39:29.800985Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# structure\n",
+    "element = 'Al'\n",
+    "potential = md_morse()\n",
+    "supercell = 4\n",
+    "n_atoms = 4*supercell**3\n",
+    "temperatures = np.linspace(100, 900, 9)\n",
+    "samples = 5"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "ddf9c025",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:31.207687Z",
+     "start_time": "2022-12-01T12:39:29.807441Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job zero was saved and received the ID: 18414706\n"
+     ]
+    }
+   ],
+   "source": [
+    "# minimize structure\n",
+    "zero = pr.create.job.Lammps('zero', delete_existing_job=True)\n",
+    "zero.structure = pr.create.structure.bulk(element, cubic=True).repeat(supercell)\n",
+    "zero.potential = potential\n",
+    "zero.calc_minimize(pressure=0.0001)\n",
+    "zero.run()\n",
+    "structure = zero.get_structure()\n",
+    "a_0 = (structure.cell/supercell/np.sqrt(2))[0][0]\n",
+    "U_0 = zero.output.energy_pot[-1]/n_atoms"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "id": "8d6b917f",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:31.841612Z",
+     "start_time": "2022-12-01T12:39:31.209275Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job stat_ba was saved and received the ID: 18414707\n"
+     ]
+    }
+   ],
+   "source": [
+    "# analyze bonds and get rotations and displacement matrix\n",
+    "stat_ba = pr.create_job(StaticBondAnalysis, 'stat_ba', delete_existing_job=True)\n",
+    "stat_ba.input.structure = structure.copy()\n",
+    "stat_ba.input.n_shells = 1\n",
+    "stat_ba.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "id": "6749c0f7",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:31.842974Z",
+     "start_time": "2022-12-01T12:39:31.841807Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# normalized displacement vectors along which to displace our atom\n",
+    "disp_matrix = np.array(stat_ba.output.per_shell_transformation_matrices[0][0])\n",
+    "# these are also the normalized long, t1 and t2 vectors\n",
+    "long_hat, t1_hat, t2_hat = disp_matrix\n",
+    "# rotations\n",
+    "rotations = stat_ba.output.per_shell_0K_rotations[0]\n",
+    "# a_xyz\n",
+    "a_xyz = long_hat*a_0"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "id": "e3de985e",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:39.408764Z",
+     "start_time": "2022-12-01T12:39:31.843144Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# load the nvt jobs from the md runs\n",
+    "md_jobs_nvt = []\n",
+    "for i in range(len(temperatures)):\n",
+    "    temp_jobs = []\n",
+    "    for j in range(samples):\n",
+    "        temp_jobs.append(pr_md_nvt.load('nve_temp_' + str(i) + '_sample_' + str(j)))\n",
+    "    md_jobs_nvt.append(temp_jobs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "id": "32ad89bd",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:39:41.585289Z",
+     "start_time": "2022-12-01T12:39:39.409009Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# extract mean anharmonic internal energy from the md run\n",
+    "def get_md_ah_U(temp_jobs, temperature, snapshots=200):\n",
+    "    ah_U_pa = []\n",
+    "    for job in temp_jobs:\n",
+    "        if job.status == 'finished':\n",
+    "            U_pa = np.mean(job['output/generic/energy_pot'][snapshots:])/n_atoms - U_0\n",
+    "            T_virial = np.mean(job['output/generic/temperature'][snapshots:])\n",
+    "            ah_U_pa.append(U_pa - 1.5*KB*T_virial)\n",
+    "    return np.mean(ah_U_pa)*1000, np.std(ah_U_pa)/np.sqrt(len(temp_jobs))*1000  # in meV\n",
+    "\n",
+    "U_md_nvt = []\n",
+    "U_md_nvt_err = []\n",
+    "for (temp_jobs, temp) in zip(md_jobs_nvt, temperatures):\n",
+    "    ah_U_pa, ah_U_pa_err = get_md_ah_U(temp_jobs, temp)\n",
+    "    U_md_nvt.append(ah_U_pa)\n",
+    "    U_md_nvt_err.append(ah_U_pa_err)\n",
+    "U_md_nvt = np.array(U_md_nvt)\n",
+    "U_md_nvt_err = np.array(U_md_nvt_err)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "d2509a66",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:40:13.530109Z",
+     "start_time": "2022-12-01T12:39:41.585524Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job md_ba_100_0 was saved and received the ID: 18414708\n",
+      "The job md_ba_200_0 was saved and received the ID: 18414709\n",
+      "The job md_ba_300_0 was saved and received the ID: 18414710\n",
+      "The job md_ba_400_0 was saved and received the ID: 18414711\n",
+      "The job md_ba_500_0 was saved and received the ID: 18414712\n",
+      "The job md_ba_600_0 was saved and received the ID: 18414713\n",
+      "The job md_ba_700_0 was saved and received the ID: 18414714\n",
+      "The job md_ba_800_0 was saved and received the ID: 18414715\n",
+      "The job md_ba_900_0 was saved and received the ID: 18414716\n"
+     ]
+    }
+   ],
+   "source": [
+    "# analyze MD bonds for the highest temperature\n",
+    "md_ba_jobs = []\n",
+    "for (temp, temp_jobs) in zip(temperatures, md_jobs_nvt):\n",
+    "    md_job = temp_jobs[0]\n",
+    "    md_ba = pr.create_job(MDBondAnalysis, 'md_ba_' + str(temp).replace('.','_'), delete_existing_job=True)\n",
+    "    md_ba.input.structure = structure.copy()\n",
+    "    md_ba.input.n_shells = 1\n",
+    "    md_ba.input.md_job = md_job.copy()\n",
+    "    md_ba.input.thermalize_snapshots = 200\n",
+    "    md_ba.run()\n",
+    "    md_ba_jobs.append(md_ba)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "id": "7526d922",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:40:13.532353Z",
+     "start_time": "2022-12-01T12:40:13.530326Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# bond arrangement functions\n",
+    "\n",
+    "# for 1d\n",
+    "def get_b_array(long_samples, t1_samples, t2_samples):\n",
+    "    b_array = np.outer(long_samples, long_hat) + np.outer(t1_samples, t1_hat) +  np.outer(t2_samples, t2_hat)\n",
+    "    return b_array\n",
+    "\n",
+    "# for 3d\n",
+    "def get_sample_mesh(long_samples, t1_samples, t2_samples):\n",
+    "    long_mesh, t1_mesh, t2_mesh = np.meshgrid(long_samples, t1_samples, t2_samples, indexing='ij')\n",
+    "    return long_mesh, t1_mesh, t2_mesh\n",
+    "\n",
+    "def get_b_grid(long_mesh, t1_mesh, t2_mesh):\n",
+    "    b_grid = np.tensordot(long_mesh, long_hat, axes=0) + np.tensordot(t1_mesh, t1_hat, axes=0) + \\\n",
+    "             np.tensordot(t2_mesh, t2_hat, axes=0)\n",
+    "    return b_grid"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "id": "bf701729",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:40:21.236963Z",
+     "start_time": "2022-12-01T12:40:13.532511Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# create bond vectors from the MD bond distribution (so a seperate one for each temperature)\n",
+    "n_bins = 51\n",
+    "long_meshs, t1_meshs, t2_meshs = [], [], []\n",
+    "for c in range(len(temperatures)):\n",
+    "    md_rho, md_bins = md_ba_jobs[c].get_3d_histogram_long_t1_t2(n_bins=n_bins, shell=0)\n",
+    "    long_meshs.append(md_bins[0])\n",
+    "    t1_meshs.append(md_bins[1])\n",
+    "    t2_meshs.append(md_bins[2])\n",
+    "    \n",
+    "# since our rotations are done in the xyz coordinate system, we convert them to xyz\n",
+    "b_grids = []\n",
+    "for c in range(len(temperatures)):\n",
+    "    b_grids.append(get_b_grid(long_meshs[c], t1_meshs[c], t2_meshs[c]))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "id": "07c0556b",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:40:21.237941Z",
+     "start_time": "2022-12-01T12:40:21.237206Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# # create custom meshs\n",
+    "# n_bins = 51\n",
+    "# long_samples = np.linspace(1.5, 4.5, n_bins)\n",
+    "# t1_samples = np.linspace(-1.5, 1.5, n_bins)\n",
+    "# t2_samples = t1_samples.copy()\n",
+    "# long_mesh, t1_mesh, t2_mesh = get_sample_mesh(long_samples, t1_samples, t2_samples)\n",
+    "# b_grids = [get_b_grid(long_mesh, t1_mesh, t2_mesh)]*len(temperatures)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "id": "005004e3",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:40:21.254880Z",
+     "start_time": "2022-12-01T12:40:21.238194Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# single bonding potential\n",
+    "def V_1(b_xyz):\n",
+    "    r = np.linalg.norm(b_xyz, axis=-1)\n",
+    "    return morse(r)\n",
+    "\n",
+    "# single bonding potential gradient\n",
+    "def dV_1(b_xyz):\n",
+    "    V = V_1(b_xyz=b_xyz)\n",
+    "    long_samples = np.dot(b_xyz, long_hat)[:, 0, 0]\n",
+    "    t1_samples = np.dot(b_xyz, t1_hat)[0, :, 0]\n",
+    "    t2_samples = np.dot(b_xyz, t2_hat)[0, 0, :]\n",
+    "    return np.gradient(V, long_samples, t1_samples, t2_samples, edge_order=2)\n",
+    "\n",
+    "# each mean field component\n",
+    "def V_mf_component(b_xyz, rotation, a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    here, a_s=the 'global' strain and a_ex=the 'pseudo' strain, which is equal to the 'global' strain at P=0 for \n",
+    "    a given temperature. Once a_ex is established for a temperature, it remains the same for that temperature for \n",
+    "    all new 'global' strains that we would like our model to predict free energies for.\n",
+    "    \"\"\"\n",
+    "    return V_1((b_xyz-a_xyz*a_s*a_ex)@rotation.T+a_xyz*a_s*a_ex)\n",
+    "\n",
+    "# mean field potential\n",
+    "def V_mf(b_xyz, a_s=1., a_ex=1.):\n",
+    "    vmf = V_1(b_xyz)/2\n",
+    "    for rot in rotations[1:]:\n",
+    "        vmf += V_mf_component(b_xyz=b_xyz, rotation=rot, a_s=a_s, a_ex=a_ex)/2\n",
+    "    return vmf\n",
+    "\n",
+    "# mean field correlated potential\n",
+    "def V_mfc(b_xyz, a_s=1., a_ex=1.):\n",
+    "    vmfc = V_mf_component(b_xyz=b_xyz, rotation=rotations[0], a_s=a_s, a_ex=a_ex)\n",
+    "    for i, rot in enumerate(rotations):\n",
+    "        if i not in [0, 1]:\n",
+    "            vmfc += V_mf_component(b_xyz=b_xyz, rotation=rot, a_s=a_s, a_ex=a_ex)/2\n",
+    "    return vmfc\n",
+    "\n",
+    "# # linear correction function 1-d\n",
+    "# def find_linear_correction(temperature=100., a_s=1., a_ex=1., nstep=10000, minr=0.1, maxr=5.):\n",
+    "#     r = np.linspace(minr, maxr, nstep, endpoint=True)\n",
+    "#     r_array = get_b_array(r, np.zeros(nstep), np.zeros(nstep))\n",
+    "#     V = V_mfc(b_xyz=r_array, a_s=a_s, a_ex=a_ex)\n",
+    "#     V -= V.min()\n",
+    "#     sel = V/temperature/KB<200.0 \n",
+    "#     r, V = r[sel], V[sel]\n",
+    "#     aa = a_s*a_0\n",
+    "#     def f(m):\n",
+    "#         rho = brho * np.exp(-m*(r-aa)/temperature/KB)\n",
+    "#         res = np.abs(np.log((rho*r).sum()/rho.sum()/aa)).sum()\n",
+    "#         return res\n",
+    "#     brho = np.exp(-(V-V.min())/temperature/KB)\n",
+    "#     solver = root_scalar(f, x0=0.0, x1=0.01, rtol=1e-8)\n",
+    "#     return solver.root\n",
+    "\n",
+    "# linear correction function\n",
+    "def find_linear_correction(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    since the 1-d linear correction was not correctly setting <b>=a (bug in the code?) I use the 3d bond vectors\n",
+    "    to find the linear correction. This works.\n",
+    "    \"\"\"\n",
+    "    V = V_mfc(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)\n",
+    "    V -= V.min()\n",
+    "    long_mesh = np.dot(b_xyz, long_hat)\n",
+    "    sel = V/temperature/KB<200.0 \n",
+    "    long_mesh, V = long_mesh[sel], V[sel]\n",
+    "    aa = a_s*a_0\n",
+    "    def f(m):\n",
+    "        rho = brho*np.exp(-m*(long_mesh-aa)/temperature/KB)\n",
+    "        res = np.abs(np.log((rho*long_mesh).sum()/rho.sum()/aa)).sum()\n",
+    "        return res\n",
+    "    brho = np.exp(-(V-V.min())/temperature/KB)\n",
+    "    solver = root_scalar(f, x0=0.0, x1=0.01, rtol=1e-8)\n",
+    "    return solver.root\n",
+    "\n",
+    "# mean field correlated potential with linear correction term\n",
+    "def V_mfc_lc(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    lm = find_linear_correction(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    # NOTE here that the additional local strain is NOT considered here, as this will make the model predict\n",
+    "    # the correction term at that strain, thus violating <b>=a.\n",
+    "    lc = lm*(np.dot(b_xyz, long_hat)-a_0*a_s)\n",
+    "    vmfclc = V_mfc(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)+lc\n",
+    "    return vmfclc\n",
+    "\n",
+    "# helper method to find virial quantities\n",
+    "def virial_helper(b_xyz, a_s=1., a_ex=1., pressure=False):\n",
+    "    dV = np.array(dV_1(b_xyz))\n",
+    "    if not pressure:\n",
+    "        db_dV = (np.dot(b_xyz, long_hat)-a_0*a_s)*dV[0] + np.dot(b_xyz, t1_hat)*dV[1] + np.dot(b_xyz, t2_hat)*dV[2]\n",
+    "    else:\n",
+    "        db_dV = a_0*a_s*dV[0] # + np.dot(b_xyz, t1_hat)*dV[1] + np.dot(b_xyz, t2_hat)*dV[2]\n",
+    "    return db_dV\n",
+    "\n",
+    "# bonding density function\n",
+    "def get_rho(v, temperature=100.):\n",
+    "    rho = np.exp(-(v-v.min())/KB/ temperature)\n",
+    "    return rho/rho.sum()\n",
+    "\n",
+    "# virial temperature\n",
+    "def find_virial_T(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    db_dV = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex)\n",
+    "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
+    "    return 2./KB*(rho*db_dV).sum()\n",
+    "\n",
+    "# virial pressure\n",
+    "def find_virial_P(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    db_dV = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex, pressure=True)\n",
+    "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
+    "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2))**3*supercell)\n",
+    "    return N_by_V*(KB*temperature+4.*((db_dV).sum()))\n",
+    "\n",
+    "# 2 virials, 1 method\n",
+    "def find_virial(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    Find both the virial temperature and pressure in the same method.\n",
+    "    \"\"\"\n",
+    "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
+    "    db_dV_T = virial_helper(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)\n",
+    "    virial_T = 2./KB*(rho*db_dV_T).sum()\n",
+    "    db_dV_P = virial_helper(b_xyz, a_s=a_s, pressure=True)\n",
+    "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2)*supercell)**3)\n",
+    "    virial_P = N_by_V*(KB*temperature+4.*((rho*db_dV_P).sum()))\n",
+    "    return virial_T, virial_P\n",
+    "\n",
+    "# effective temperature\n",
+    "def find_eff_T(b_xyz, temperature=100., a_s=1., a_ex=1., rotations=rotations):\n",
+    "    print(\"Initial temperature: {}\".format(temperature))\n",
+    "    def dvirialE(eff_temperature):\n",
+    "        res = find_virial_T(b_xyz=b_xyz, temperature=eff_temperature, a_s=a_s, a_ex=a_ex)\n",
+    "        return res/(temperature+1e-20)-1.\n",
+    "    solver = root_scalar(dvirialE, x0=temperature, x1=temperature+10, rtol=1e-8)\n",
+    "    print(\"Effective temperature: {}\".format(solver.root))\n",
+    "    return solver.root\n",
+    "    \n",
+    "# effective temperature + strain\n",
+    "def find_eff_strain_and_T(b_xyz, temperature=100., pressure=1e-10, a_s=1., a_ex=1., rotations=rotations):\n",
+    "    \"\"\"\n",
+    "    Optimize both the effective temperature and strain corresponding to a given pressure. Presently, I use this\n",
+    "    method to set my pressure to 0 to obtain a_ex.\n",
+    "    \"\"\"\n",
+    "    def dvirialPT(arg):\n",
+    "        res_T, res_P = find_virial(b_xyz=b_xyz, temperature=arg[0], a_s=arg[1], a_ex=arg[1])\n",
+    "        return [res_T/(temperature+1e-20)-1., abs(res_P/(pressure+1e-20))-1.]\n",
+    "    solver = root(dvirialPT, x0=(temperature, a_s), tol=1e-8)\n",
+    "    print('Effective temperature: {}\\nGlobal strain: {}'.format(solver.x[0], solver.x[1]))\n",
+    "    return solver.x\n",
+    "\n",
+    "# strain_at_pressure\n",
+    "def find_strain_at_pressure(b_xyz, temperature=100., pressure=1e-20, a_ex=1., a_s=1., rotations=rotations):\n",
+    "    \"\"\"\n",
+    "    seperate method to find the strain at an input pressure.\n",
+    "    \"\"\"\n",
+    "    def f(a_s):\n",
+    "        res = find_virial_P(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "        return res/(pressure+1e-20)-1.\n",
+    "    solver = root_scalar(f, x0=a_s*0.99, x1=a_s*1.01, rtol=1e-8)\n",
+    "    return solver.root\n",
+    "\n",
+    "# get ah U's using this function...\n",
+    "def get_ah_U(rhos, temperatures=temperatures):\n",
+    "    return np.array([(6*(((V_1(b_grids[i]) - V_1(a_xyz))*rho).sum()) - 1.5*KB*t)*1000 \n",
+    "                           for i, (rho, t) in enumerate(zip(rhos, temperatures))])\n",
+    "\n",
+    "# get ah F's using this function...\n",
+    "def get_ah_F(ah_Us, temperatures=temperatures, n_fine=10000):\n",
+    "    fine_temperatures = np.linspace(temperatures[0], temperatures[-1], n_fine, endpoint=True)\n",
+    "    ah_U_eqn = UnivariateSpline(x=temperatures, y=ah_Us, k=3, s=0)\n",
+    "    return -cumtrapz(ah_U_eqn(fine_temperatures), 1/fine_temperatures)*fine_temperatures[1:], fine_temperatures[1:]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "id": "358fc4a9",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:40:32.681284Z",
+     "start_time": "2022-12-01T12:40:21.255102Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Initial temperature: 100.0\n",
+      "Effective temperature: 102.27073193969343\n",
+      "Initial temperature: 200.0\n",
+      "Effective temperature: 208.30874684550085\n",
+      "Initial temperature: 300.0\n",
+      "Effective temperature: 317.3666072552088\n",
+      "Initial temperature: 400.0\n",
+      "Effective temperature: 428.1827095112276\n",
+      "Initial temperature: 500.0\n",
+      "Effective temperature: 540.7044354412858\n",
+      "Initial temperature: 600.0\n",
+      "Effective temperature: 654.4027427164102\n",
+      "Initial temperature: 700.0\n",
+      "Effective temperature: 766.6114678679114\n",
+      "Initial temperature: 800.0\n",
+      "Effective temperature: 879.6841310785211\n",
+      "Initial temperature: 900.0\n",
+      "Effective temperature: 992.2656375806246\n"
+     ]
+    }
+   ],
+   "source": [
+    "# collect effective temperatures using the old approach\n",
+    "eff_temperatures_old = np.array([find_eff_T(b_grid, temp) for temp, b_grid in zip(temperatures, b_grids)])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
+   "id": "73c19a10",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:41:06.146230Z",
+     "start_time": "2022-12-01T12:40:32.681498Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Effective temperature: 99.84299423194422\n",
+      "Global strain: 1.0060857914733892\n",
+      "Effective temperature: 199.1268613415269\n",
+      "Global strain: 1.0126535077823045\n",
+      "Effective temperature: 297.72108879440196\n",
+      "Global strain: 1.0197490143622303\n",
+      "Effective temperature: 394.3199506973771\n",
+      "Global strain: 1.0276349109964757\n",
+      "Effective temperature: 489.90350390534894\n",
+      "Global strain: 1.0361942420182997\n",
+      "Effective temperature: 584.6048844327706\n",
+      "Global strain: 1.0455876039896872\n",
+      "Effective temperature: 671.5812667636701\n",
+      "Global strain: 1.0571505314103442\n",
+      "Effective temperature: 761.2374212571572\n",
+      "Global strain: 1.0701544460546282\n",
+      "Effective temperature: 856.5602020395352\n",
+      "Global strain: 1.08696032519274\n"
+     ]
+    }
+   ],
+   "source": [
+    "# collect effective temperatures and pseudo-strains for each temperature using the new approach\n",
+    "eff_parameters = np.array([find_eff_strain_and_T(b_xyz, t) for b_xyz, t in zip(b_grids, temperatures)]).T\n",
+    "eff_temperatures_new, pseudo_strains = eff_parameters"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "id": "682ce597-dbc6-427d-8a5f-8f45bc31532e",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:41:10.13936Z",
+     "start_time": "2022-12-01T12:41:06.146462Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# ah_Us and ah_Fs for different methods\n",
+    "\n",
+    "# vmf = []\n",
+    "# mf_rhos = []\n",
+    "# for i, temp in enumerate(temperatures):\n",
+    "#     v = V_mfc(b_grids[i])\n",
+    "#     vmf.append(v)\n",
+    "#     mf_rhos.append(get_rho(v, temp))\n",
+    "# U_mf = get_ah_U(mf_rhos, temperatures=temperatures)\n",
+    "# F_mf, fine_temperatures = get_ah_F(U_mf, temperatures=temperatures)\n",
+    "\n",
+    "# vmfc = []\n",
+    "# mfc_rhos = []\n",
+    "# for i, temp in enumerate(temperatures):\n",
+    "#     v = V_mfc_lc(b_grids[i], temperature=temp)\n",
+    "#     vmfc.append(v)\n",
+    "#     mfc_rhos.append(get_rho(v, temp))\n",
+    "# U_mfc = get_ah_U(mfc_rhos, temperatures=temperatures)\n",
+    "# F_mfc, fine_temperatures = get_ah_F(U_mfc, temperatures=temperatures)\n",
+    "\n",
+    "vmfcv = []\n",
+    "mfcv_rhos = []\n",
+    "for i, (eff_temp) in enumerate(eff_temperatures_old):\n",
+    "    v = V_mfc_lc(b_grids[i], temperature=eff_temp)\n",
+    "    vmfcv.append(v)\n",
+    "    mfcv_rhos.append(get_rho(v, eff_temp))\n",
+    "U_mfcv = get_ah_U(mfcv_rhos, temperatures=temperatures)\n",
+    "F_mfcv, fine_temperatures = get_ah_F(U_mfcv, temperatures=temperatures)\n",
+    "\n",
+    "# fixed volume = no global strain, only pseudo strain\n",
+    "vmfcv_ps = []\n",
+    "mfcv_ps_rhos = []\n",
+    "for i, (eff_temp, ex) in enumerate(zip(eff_temperatures_new, pseudo_strains)):\n",
+    "    v = V_mfc_lc(b_grids[i], a_s=1., a_ex=ex, temperature=eff_temp)\n",
+    "    vmfcv_ps.append(v)\n",
+    "    mfcv_ps_rhos.append(get_rho(v, eff_temp))\n",
+    "U_mfcv_ps = get_ah_U(mfcv_ps_rhos, temperatures=temperatures)\n",
+    "F_mfcv_ps, fine_temperatures = get_ah_F(U_mfcv_ps, temperatures=temperatures)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 18,
+   "id": "4736e364-ec0a-4750-bef4-fab3fcd555f3",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:41:10.317932Z",
+     "start_time": "2022-12-01T12:41:10.14210Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 640x480 with 1 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.title('NVT anharmonic internal energy')\n",
+    "plt.xlabel('Temperatures [K]')\n",
+    "plt.ylabel('$U_{\\mathrm{ah}}$ [meV]')\n",
+    "plt.plot(temperatures, U_md_nvt, label='MD')\n",
+    "plt.fill_between(temperatures, U_md_nvt-U_md_nvt_err, U_md_nvt+U_md_nvt_err, alpha=0.5)\n",
+    "# plt.plot(temperatures, U_mf, label='mf')\n",
+    "# plt.plot(temperatures, U_mfc, label='mfc')\n",
+    "plt.plot(temperatures, U_mfcv, label='mfc-lc-v')\n",
+    "plt.plot(temperatures, U_mfcv_ps, label='mfc-lc-v-ps')\n",
+    "plt.legend()\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 19,
+   "id": "ebcb8647-fabb-4ee4-953b-ef4ae24ab553",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T12:41:10.549882Z",
+     "start_time": "2022-12-01T12:41:10.318112Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "image/png": 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3BgwYUKr1ZY15+PcHfGRkJM8++2yp7rsgWXXt3LkzR3tQUBD/+c9/TFBRTgMGDMDFxYVVq1Zx4MCBHOvmzp1LUFAQPXr0oGbNmiW+76yzGFOmTMm+TJMlMzMz+2xVaRk3bhxOTk7MnDmTgwcP5lpvNBpz/D65u7szcuRIDh8+zHvvvZf9SJy7Xbp0icuXL99z3/3796dOnTp89dVX/P7773n22b9/P0lJSYU/oH9p1aoVnTt3Zv369Xz33Xd59jl16hSRkZGF3uaTTz6J0WjkjTfeyDFOLiwsjLlz5xb43meeeYbU1FSGDBmCUoqnn3660PsV5YNcShOViouLC//973957bXX7tm3V69e1KpVi7///huAMWPGYGFhUar1tW7dmo4dO7J+/Xo6dOhAp06duH79Ops2baJ+/fommxW5b9++1K1blzlz5nD69GmaN29OaGgov/76K4899hihoaEmqSuLnZ0d3333HUOHDiUgIIChQ4dSs2ZNjhw5wpYtW/D09My+7FHSJkyYwN69e1m2bBl169alf//+uLm5ceXKFXbu3MlTTz1VqjOgV6lShXXr1jFw4EDatWtH9+7dady4MXq9ntDQUPbv38/NmzdzPDPwyy+/5MKFC7zzzjssX76cTp064eHhwdWrVwkMDOTQoUOsWrWKWrVqFbhvc3Nz1q9fT+/evXnsscfo0KEDzZo1w8bGhrCwMA4dOkRQUBARERHY2NgU+xi///57HnroIcaPH8/nn39O27ZtcXJyIjw8nJMnT3L69Gn279+Pu7t7obb32muvsWHDBlavXs25c+fo1asXsbGxrFmzhi5durBhwwb0+rzPGwwePBh3d3ciIiJwc3Nj0KBBxT4uUTbJGSNR6bzwwguFekL6vwdaT5gwoRSr0hgMBn7++efs2Zo///xz9u7dy4QJE9i8eXOuy2sPiq2tLTt27GDEiBH8888/fP7555w8eZK3336bFStWmKSmf+vfvz9//fUXjz76KJs3b+aTTz4hMDCQp59+miNHjlC7du1S2a9Op2Pp0qWsWLGChg0bsmbNGj799FP27NlD586dS23szd26d+/OyZMneeaZZwgODmbevHksXLiQ06dP89BDD7F69eoc/R0cHNi9ezdffPEFrq6u/Pjjj3z66afs3LkTe3t75syZQ8+ePQu1b39/f06cOMF//vMfYmNjWbx4Md988w1HjhyhefPmLF++/J6P47mX6tWrc+TIEWbNmoXBYGDlypV8/vnn7Nu3j5o1a2bPXF5Y1tbW7Ny5k+eff55r164xZ84cdu7cyX//+1/eeOMNIP/xaBYWFowcORLQztaV9h9L4sHTqbvPIwohhBCV2IIFC5g0aRLz5s1j8uTJefbp0qULe/fu5fz589StW/cBVyhKmwQjIYQQlc7Vq1dzXZoOCwujY8eOXLt2jZCQkOxpHu524MAB2rdvzyOPPJLvuCpRvskYIyGEEJXO4MGDSU9Pp2XLljg5OREcHMyvv/5KUlISH330Ua5Q9OWXXxIeHs7SpUsxGAy8++67JqpclDY5YySEEKLS+eabb1i5ciXnz58nOjoaOzs7WrRowfPPP5/n3ac+Pj6Eh4dTt25d3n33XYYNG/bgixYPhAQjIYQQQojb5K40IYQQQojbJBgJIYQQQtwmg6+LICoqis2bN+Pj44O1tbWpyxFCCCFEISQnJxMcHEzv3r3vOa+WBKMi2Lx5M6NGjTJ1GUIIIYQohhUrVmRP0JkfCUZFkDVbctYMt0IIIYQo+wIDAxk1alShnnogwagIsi6fNWzYsMSf0i2EEEKI0lWYYTAy+FoIIYQQ4jYJRkIIIYQQt0kwEkIIIYS4TYKREEIIIcRtEoyEEEIIIW6TYCSEEEIIcZsEIyGEEEKI2yQYCSGEEELcVuGD0fr162nXrh22trY4OzvTt29fTp48aeqyhBBCCFEGVehgtGjRIgYPHkxiYiL/+9//eOuttzh9+jQdO3bkxIkTpi5PCCGEEGVMhX0kSExMDNOmTaN69er89ddfODg4ADB8+HAaNWrECy+8wO7du01cpRBCCCHKkgp7xmjDhg3ExcUxYcKE7FAEUL16dYYNG8aePXsIDg42XYFCCCGEKHMqbDD6+++/AejQoUOudVltBw8efKA15efQPztZsOFNfto1nwP/bCMiOoxMY6apyxJCCCEqnQp7KS08PBzQzhD9W1ZbVp9/i4iIICIiIld7YGBgCVZ4x7YTy/k+/RDEAiFam04p7IxgpwzYKgtsddbYmtvjaOVGFbsaVHOtR52qDaju4IWrjSvWZvd+YrAQQgghClZhg1FSUhIAlpaWudZZWVnl6PNv8+fPZ+bMmaVX3L/Ep9wEQ842pdMRb4B4jECK9lLRkBwKyUfgBnBXTrMy6nHEGgczR5ytvfBwrk3tKrWp61KDavZVqWpXFVtz2wd2TEIIIUR5VGGDkY2NDQCpqam51iUnJ+fo82+TJ0+mX79+udoDAwMZNWpUCVapaVP7MQwhW0lMiyHJmECSSiFJn06iPpNYvZ54w72veKbojaSQyHVjIiRehcQj8K8TYlZY4mjmiqttTbwdq1PPpQbeTtWpbledGvY1sLOwK/FjE0IIIcqTChuM7r5c1rBhwxzrrly5kqPPv3l5eeHl5VW6Bd5lQNdJDGBSrnalFAnxMUReCyHi+gVu3rxETFwwcclXScy4SaIxjgR9CtEGuGFm4IbBQLI+/xCVQiopGVe4HnuFf2KB0JzrrfWOuFlVo6ZDTRq61qKusw81HWpSw74GjpaOJXzUQgghRNlTYYNRmzZtmDdvHvv27aNnz5451u3btw+A1q1bm6K0QtPpdNg7OGPv4Ewd32Z5d1KKjISb3Iq4RNzVi8ReP0NMzHkSksNIMEYRrU8jwszAVTMzIszMuG5mIEOny3NTycZYQpNiCU06w95rOddZ6e3xsKlGbScfGlWpS22nWtR2rI23gzfmBvOSPXAhhBDCRHRKKWXqIkpDdHQ03t7eODo68s8//2Tfsh8eHk6jRo1o2rQpf/75Z5G2efToUVq2bMmRI0do0aJFaZRd8pJjUDcvkXD1LPFXzpIReYakuPMkZERyzUxPhJkZYeZmhN7+b6RZ0bKyDj1VLKtSy9GHxm71qOtUh1qOWmiSS3NCCCHKgqJ8flfYM0bOzs588sknTJ48mY4dOzJ58mTS0tL44osvMBqNfP7556Yu8cGwdkJXvSX21Vtif3d7ejJEnYfrZ0iL+Ie0q6cwRJ1FpYQRnhWWsgOTOaHmZlwzGFD/OtukMBKVGk5UZDiHIvfmWOdoXoVajrVp4lYfX2df6jnXo45THbmDTgghRJlVYYMRwKRJk3BxceHjjz/mtddew8LCgk6dOjFr1iyaNm1q6vJMy9wavJqCV1MsmoFFVnvSLXyvncT36nG4eozMK8cx3AwGIFUHYWbmBJmbEWRhTpC5OcHm5lw2NyMlj7FNsek3OR51k+NRh+5q1eFhXY2GVXxpVKUB9ZzrUc+5HtXtqmPQG3JtQwghhHiQKnQwAhgyZAhDhgwxdRnlh40L1O6qvbg9i0ByNEScwPLqcepGHKfulSMQc2fkthGIMDNw2VwLS0Hm5lwwt+SShQWJhn9fqVVcTw7neng4u8J3ZLda6K2o5VibRlXqU9+lPg1dGlLfpb5MMSCEEOKBqvDBSJQAa+ccYQmA+GsQdhDCD6IPO0i1q8eolpxCp+SUHG+N0uu5YGHOKQtb/javwgULc2IsklH6nDN7pxlTOBd9hnPRZ7LbdOioZlsTP7dGNKzSUHu5NJQ75IQQQpQaCUaieOw9oVE/7QWQkQoRJyHsb+0Vuh8Sb+BqNOKakkr7lFQmcQuATOCsuT1/mHlzwNyFSxYGUi2j0VvcyrELhSI8MYTwxBA2BW/Kbvew8aKJayMaumhhqVGVRrhauz6oIxdCCFGBSTASJcPMEmq01l48B0ppg7uD/4Tgvdor8QagXZ5rnB5P4/TToM21SbRFVf4y92ddhheHdZakW0VhsLqK3jIC3b/OLl1PiuB6aATbQ7dnt7laueHv5oefmx9+rn40rtJY7ooTQghRZBKMROnQ6cCtvvZqPUELSjfO3Q5Kt8NS0s3s7s5pV+mTdpU+gNIZiLZtxhnzVmxLe5zfYhTRxhAtKFldwWAVgU6flmN3USk32BG2gx1h2rglHTp8HGrh59YEP1ctMPk6+cqcS0IIIQokwUg8GDoduDfQXm0mgtEI10/Dpe1waQeEHoBMLezoVCYuN4/Q6eYROgEz7DxJqtuTsw5d2ZXekCNXkzl59SLJutDbYSkcg9UVdIY7j39RKC7HBXE5LoifL/0MgLnegoZVGuDn6kcT1yb4u/pTw74GunwmvBRCCFH5SDASpqHXg5e/9ur0EqQlameRLm7XwtLNi3f6JlzD5tRyWrCcFmbWUKcbxocfJqzKExyNtuBEWCzHw28ReCOITIsQDFZhGKzD0VtFoNPduQyXbkzj5I2TnLxxMrvN2dKZZu7NaO7enGbuzWhUpRGWhtwPHhZCCFE5SDASZYOFLfj21l4A0SFaQDq/GYJ2Qcbtu90ykuHc7+jP/Y434F2tFQPrPwIdBpDu3JFz1+I5ER7DibAYjobeICjuAgbrMO1lFY7eMirHbqNTo9kZtpOdYTsBMNeb06hKIy0ouTWjqXtTGdgthBCVSIV9JEhpKJePBKkI0pK0cHR+E5z7AxIj8+7n3hga9dde7g0AiE1K51hYNEdDojkSGs3x8KukGEJuh6VQDNYh6AwpeW/vtpr2NWnm3kx7uTWjjlMd9Lr8H9YrhBCibJFHgoiKxcIGGjyqvYxGuHoUzm3SXpH/3OkX+Y/22jUbXOtD4wE4NupPV99GdK3vDkCmUXHuWjxHQrWwdDjkJlcSQjDYhGCwDsZgHZrrrFJofCih8aHZY5UcLRxp4dGClh4taeXZigbODWTWbiGEqCDkjFERyBmjMig6GAJ/hTMbIPxQ3n2q1IVGA8BvaPaZpLvdiE/l6O2gdCQkmpMRVzBaXMZgE4LeOkQb2K3PyLcEO3M7mrs3zw5Kjao0wlwvd78JIURZUZTPbwlGRSDBqIyLDYfAX+DMRu0uN/L41fb0A79h4DcEHKrmuZmU9ExOhMVw8PItDgbf4kjIDVIM2mU3g00wZtbB6MyS8i3D2syaZm7NaOXZipYeLfFz9cPCYJFvfyGEEKVLglEpkWBUjsRFwNlftZAU8hco47866MCnE/gPg4b9wNop301lZBr552pcdlA6GBxFfOYVDDZBGGwuY7C5jN4sId/3WxosaerWlDaebWhXtR2NqzTGTC9XsYUQ4kGRYFRKJBiVU/HX4Z/1cHKNNj7p3wyW4NsL/IdDvd5gVvDZHaNRcSEygYOXb/L35Vv8ffkmN1PDb4ckLSzpzePyfb+duR2tPFrR1qst7bzaUcepjsylJIQQpUiCUSmRYFQBRF2EU2vh1Bq4FZR7vY0rNH0cmo0Ej0aF2qRSitBbSfwddIsDQTf561IUkclXMdgEYXY7LOktYvJ9v6u1q3Y2yasdbb3aUtUu70t8QgghikeCUSmRYFSBKAVXjmoB6fSP2c9xy6FqC2g+CpoMLvBSW+5NK4JvJrH/0k32XYriQNBNbqZGYGZ7CYPNRQy2l9CbJeb7/pr2NWnr1Tb7jJKjpWMxDlAIIUQWCUalRIJRBZWZoc2TdHwFnP0t+9Ek2cysoGFfLST5dNFm7S4CpbRLb1lBaX9QFAnGMAy2lzCzvYjB5nKuZ79l0aOniWsTOlbrSIeqHfBz9ZOpAYQQoogkGJUSCUaVQNItOLUOji2Haydzr3fyhlbjoNkosHMr1i6MRkXgtTj2X7rJ/ks3+fvyDZL1lzHYXtRe1mE5HmVyNwcLB9p5taNTtU50qNoBD1uPYtUghBCViQSjUiLBqJKJOAnHV8LJHyA5Ouc6vbk2w3arp8C7g/aQ3GLKyDRy+mocf12M4q+LURwOuU6m5e2zSbbnMVhdz/e9dZzq0KlqJzpU60BLj5bynDchhMiDBKNSIsGokspIhXO/w9FlcGlH7vVuDbSA1PRxsLr/8UDJaZkcDL7F3gs3+PNCFOeiwjHYnsfM7jxmthfyfYSJpcGS1p6t6VStE52rdaamQ837rkUIISoCCUalRIKR4FYQHFkCx1ZA0s2c68xttIHabSaCV9MS2+WN+FT+uhjFnxei+PPiNaLSL2F2OyjprcLR6fL+J+zt4ENA9S4EVA+guUdzmY1bCFFpSTAqJRKMRLaMVDjzMxxeBKH7c6+v2QHaTYEGj0EJDpZWSnExMoE/L0Sx92IUB4JDSTM/h5ndeQy259Gbx+f5PhszWzpV60hAjQA6VeuEi5VLidUkhBBlnTxEVojSZmYJ/kO11/UzcPg7OLEa0m4Hk9B92suxJrSdBM1HF+mW//zodDrqedhTz8OepzrVIi2jJUdDo/nrYhR7LtzgdPhZDLbnMNidxWAdkn02KSkjkS0hW9gSsgUdOhpXaUK3ml0JqB6Ar7OvTDAphBC3yRmjIpAzRqJAqQnaQO2/50PUuZzrzG2h2Qho+zS41i21EmKS0th7MYrd526w60Iw0ZzGzO4sZnbn0BmS83xPFSt3HqoZQJfqXWjr1RZrM+tSq08IIUxBLqWVEglGolCU0gZpH/gGLm7Nvb5eL2j/LNQKuK+72e5dhiIwIp7d52+w81wExyNPgE0gZnZn873TzVxvSVvPdvTy6U5AjQC55CaEqBDkUpoQpqTTQd3u2ivqAvw9D45/D+lJ2voLW7SXVzPoOFV7iK2h5P8p6nQ6GlV1oFFVB6Z0rUN8Slv2XbrJrnM32HkxkJvqpBaSbC6h02cAkG5MZe/V3ey9uhsdeho6+/FonZ48VOMhajjUKPEahRCirJEzRkUgZ4xEsSVHw9HlcPBbiA3Luc7ZBzo8rz2fzfzBXMZSSnHpRgK7zt1gx/lwjl4/hLI5g5l9IHqzvAdwV7WuxcO1u9PLpweNqjSScUlCiHJDLqWVEglG4r5lZkDgRvjrM4g4kXOdjas2Bqn1eLB5sJewktIyOBB0k11nr7P98mFuGI9hZv8PBss8niEH2JtVoVuNbjxWpyetPVtjbpCpAIQQZZcEo1IiwUiUGKXg8m7YOxeCduZcZ24LLcdo45Acq5ukvKAbCew4G8mmsyf5J3Yfetsz6K1D85wzyVxnQ0u39gys35uAGl2wNbc1QcVCCJE/CUalRIKRKBURJ7QzSP/8BMp4p11vDs1HQqdp4OxtsvLiUtLZeyGK389cYO+V3aRanMRgezF7XNLd9JjTwLElgxo8wsO1uuNoef8zgQshxP2SYFRKJBiJUhUdDPu+1GbVzrjr1nq9Gfg/Dp2nQZU6JisPtAfgngiPYfOZEDYH7SEi4zBmdmfzngpAGfC28adfvd4MbvAwVayrPPiChRACCUalRoKReCASo+DA1/D3t3cmjATQ6cFvKHR+Bdx8TVffXSJik9kWGMHP5/ZyJmYf2J7Me/ZtpcPDsiG9fXoy2r8PnraeD75YIUSlJcGolEgwEg9UcjQcmAd/fwMpsXet0EGTQVpA8mhksvL+LSU9k32XbvDjP/s4cG0nKRbH0VvE5NnX2VCXgOrdGdesH7Wd5GG3QojSJcGolEgwEiaREqvd5r//Ky0s3a3RAOj2Zpk5g5RFKcW5a/GsPrmf7aHbuKUOo7eMyrOvHd609ejKU8364e9Zto5DCFExSDAqJRKMhEmlxsOhRbDvC0i6K2To9NoYpIDXwKWW6eorwPXYZFafOMTvlzYTnn4QveW1PPtZGr1oXiWAsc3607FmkwdcpRCiopJgVEokGIkyIS0RjiyBvXMg8a55hvRm0OJJ7RKbYzWTlXcviakZrD91jPXnNnExcT9YhufZzyzTCz+nLoxs0pde9fxlQkkhRLFJMColEoxEmZKWqD2w9q/PICXmTrvBElpPgE4vgZ2bycorjIxMI3+cO8Pqf37ndMxeMi0u59lPn+5FfftODG/Yh36Nm2Fu0D/gSoUQ5ZkEo9u2bt3K+vXrOXbsGCdPniQ5OZnly5czatSoYm1PgpEok1JitfFH+7+CtIQ77ea20O5p6PACWDuZrLzCUkqxP+QyS09s5MjNXaQagvLumOZFXdtODGnwGIP9mmFlbniwhQohyp2ifH5X6D+7Vq5cycKFC0lOTsbPz8/U5QhROqwcodt/YepJLQSZ3X7eWnoi/Pl/8FlTbX6kjFTT1nkPOp2ODj61md//JQ4/tZHve/9Cd/eJ2Kp/zd1kEcHF9LV8eGosrRY/St/lM/nu70PEp6SbpnAhRIVSoYPRrFmziI+P58SJE0yZMsXU5QhRumyrQK/3YOpxaDNJmzkbtMtsW96EL1rByTVgNBa0lTLDz9OHuY+8wIGxG/ip7+88Wm0S9rqcIUlneZVg4zrmnH2Kdkv78vDiGXyz92+iEsp2CBRClF0VOhhVq1YNKysrU5chxINl7wmPfgwvHIWmTwC3By3HhsL6ifBtAFzaWeAmypq6LjX4X4/n2ffkBjb2+43+NSfhqK+do4/e6gpX9D/y9aUJdFnRn+4Lp/Ppzv2ERyeZqGohRHlkZuoChBClxKkmDJwH7Z6BbdPh0g6t/dpJWD4A6nSHnjPBs3xdZq7tXJP3uz0PPE9IbCiLj//CjrAtRGfeGZNksL5CJOtZHLqeheeq46prwyO1ejG0mT913e1NV7wQosyTYJSHiIgIIiIicrUHBgaaoBoh7pOXP4z+SQtGW9+Ba6e09kvbtTb/4fDQW+BUw7R1FoO3Y01mBDzLDJ4lLC6MpSd/ZmvIZm5l3Lm7zWAdTjThfB+xnuVBNXDIbEVvn14MbtoEv2qOMg2AECKHMh+MEhIS+PDDDwvdf/DgwTRv3vy+9jl//nxmzpx5X9sQosyp8xDU6gqn18H297RLayg4uRrObISOL0DHqWBha+JCi6eGQw3e6vQsb3V6lpDYEFb98yt/BG/mZvrdISmMRMJYH/UTa3+piU16C7rX7MVA/0a09nHBoJeQJERlVy6C0axZswrdv27duvcdjCZPnky/fv1ytQcGBhb7Vn8hygS9HvyHQcN+cGgB7PlEG5ydkQy7/wdHl2uX15oM0fqWU96O3rze4Vle7/AsIXEhrDnzK79f3kxU2l0hySaUVEL5PXYDP2/2wTKlOV2rd2eAf0M61HHFwqz8Hr8QovjKfDDy9PTkQU+15OXlhZeX1wPdpxAPlLkVdHgemo+C3R9pz2IzZkD8VW2A9t/z4ZH/QfVWpq70vnk7ePNqu2d5td2zBMUGseHcJn4N2sSN1JDsPmY2wWTaBLMtcQObt/tg9mszOlXtRn+/BgT4umNtIXMlCVFZlPlgJIQoRdbO8PAH0HIcbHkLLmzW2q8choXdtfFHPWaAQ1WTlllSajvWZlqbZ5nW5lkuxVzil4ub+PniJm6khgKg0ynMbC+D7WX+TN3Arj210G1qSjuPbvTz8+Whhu44WJmb+CiEEKVJgpEQAtx8YeQauLgN/vgvRJ3T2k/+AIG/QMcXtTNMFjYmLbMk1XGqw4utnuPFVs9xMfoivwVtYuOFTdxIDQOyQlIQ2AZx0LiB/fvroLb608qtC30a16NnIw+q2Fma+CiEECWtQj8S5OTJk/z8888AHDt2jPXr1zNkyBCaNm0KQL9+/fD39y/09uSRIKJSyEyHw4th12xIjr7T7lhTO7vU4DGooHdyKaU4H32eTUGb+fnS79xIuZJHHz2ZiXXIjPfH36UjfRrXpXcTT7wcrU1QsRCiMORZabctWbKEcePG5bt+8eLFjB07ttDbk2AkKpWkW9qA7IMLQGXeaa/bUxt/VKVO/u+tAJRSnIs+x6bLf/DLxU3cSLmaRx89mYl1SY/zp6FDex5rUoeHG3vi41o+7+wToqKSYFRKJBiJSunGOdj0Hwi6a7Zsg4V2ea3TSxXq8lp+lFKcuXWGzZc388ulP4hKyT3PmVKG7JBU26YNjzauzcNNPKnvYS9zJQlhYhKMSokEI1FpKaXNdbT5vxB31+Ulp5rw8P+g/iMV9vLavyml+OfmP/xx+Q9+C/qDqJTrufsYDWQm+pIe509VixbZIalpdZlQUghTkGBUSiQYiUovNQH2fAz7v9Ru789Srzc88iG41M7/vRWQUoqTUSfZHLyZTUGbiUqJzN3HaEZGoi8Zcf646pvxcCMfHm7iKRNKCvEASTAqJRKMhLjtxjn4/VW4vPtOm8ESOr0InaZp8yRVMkZl5OSN2yHp8mZuptzI1UcZzchIqE9GnD8Oyp9eDWvycBNPmVBSiFImwaiUSDAS4i5KwT8/weY3tYkhs7jUgb5zoVYXk5VmakZl5Hjkcf4I/oPNwVu4lXIzVx9lNCcjoQEZcX5YZzSme/0aPNzEiwBfN5lQUogSJsGolEgwEiIPqQmw5yPY/1XOy2tNR0Cv98G2iulqKwMyjZkcjTzK5uDNbAneSnTqrVx9lNGcjPiGZMT7Y5bakK71qvFwE0+ZUFKIEiLBqJRIMBKiAJGB8MtUCPv7Tpu1C/SeDU0frzSDswuSaczkyPUj/BH8B1tDthGTGp2rj8q0ICOhIRlx/uhS6tOxjhcPN/aUCSWFuA8SjEqJBCMh7sFohKNLYOsMSI29014rAPrMqfBzHxVFhjGDQ9cOsTl4M9tCtxObGpOrT3ZIivfDmFifNj4ePNzYUyaUFKKIJBiVEglGQhRS/DX443VtDFIWgyV0eRU6TgUzC9PVVgalG9M5FHGIzSGb2Rayjbi0uFx9lNEie0xSRkJ9mlV35+EmnjKhpBCFIMGolEgwEqKIzm+B316G2NA7bW4NoN8XUKON6eoqw9Iz0zkQcYDNwZvZEbaD+LT4XH20gdv1b4ekBjTwcNVCkkwoKUSeivL5LQ+RFUKUHt9e4HMAdn0A+7/WHi1y4yws6gXtnoGH3qoUM2cXhbnBnM7VO9O5emfSM9M5eO0gW0K2sD1kO7Fp2uVJnT4dc4fTmDucRhnNCE705cuD/szd0YBaLlXo3dhTJpQUopjkjFERyBkjIe5DxEn45QW4euxOm7OPdvaoEt/aX1jpxnQOXzvMlpAt7Ajdwa2UvO5uuz3jdnwTMuIb4WXvnB2SZEJJUZnJpbRSIsFIiPuUmQEHvoadsyAj5U57q6egx0ywcjBdbeVIhjGDo9ePsiVkC9tCtnEzr3mSsp/d5kdGfCOqWDvRq7EHvRvLhJKi8pFgVEokGAlRQqIuws/PQej+O20O1aHvZ1Cvh+nqKocyjZkcizyWHZJuJOcx47bSk5lYl4z4JmTEN8bO3JHuDdxlQklRaUgwKiUSjIQoQUYjHFoI22ZAeuKd9mYjofcssHY2WWnllVEZOXHjBFuCt7AlZAuRSXk8u03pyUysTUa8HxnxjbHUO9DV151H/Dzp1kAmlBQVkwSjUiLBSIhSEB0MP7+Q87lrdh7avEcNHjNZWeWdURk5FXWKLcFb2BqylYjEiFx9lNKRmVSLjDh/MuIbY4YDHeu6yoSSosKRYFRKJBgJUUqUgqPLYMtbkHrXHD5Nn4CHPwRrJ5OVVhEopfjn5j9sCdnCluAtXEm4kkcfHZlJPrfPJDVBl+lAm1ouMqGkqBAkGJUSCUZClLLYK/Dri3Bhy502h2rQ/yuo081kZVUkSikCbwWyNWQrW4K3EBofmkcfHZnJNbV5kuKboDKcaFrDiV6NPOjZyIN67nYyDYAoVyQYlRIJRkI8AErBiVWw6T85zx61ngg9Z4KFzPJcUpRSnI8+n30mKTguOM9+mUk1tSkA4vxQGc54V7GhR0MtJLXydsbMIHe4ibJNglEpkWAkxAMUEwYbn8059silNgycL7NmlwKlFBdjLmafSboUeynPfpnJ1cmI8yM9vgkqvQpONuY8VN+dno086OLrhq2lzBssyh4JRqVEgpEQD5jRCIcWwNbpkJGsten02vPWur4BZjI4uLRcirnElhBt4PaF6At59slMrkZGfBPS4/xQ6a5YGPR0qFuFno086NHQAw8HqwdctRB5k2BUSiQYCWEiURfhp8lw5fCdNo8mMHAeePqZrq5K4nLsZbaFbGNLyBbO3jqbZ5/MFC8y4pqQHu+PSnMDoGl1R+2SW2MPeYabMCkJRqVEgpEQJpSZAX/NhV0fgjFda9Obw0NvQocXQC+TFD4IoXGh2uW2kC2cuXkmzz6ZKR7a3W1xfhjTPACo4WKdPS6ptY8L5jIuSTxAEoxKiQQjIcqAa6dg/WSI/OdOm09n7eyRY3XT1VUJhceHZ59JOhV1Ks8+manut+9u88OY6gHocLQ2p1t9N3o28qSLryv2MqmkKGUSjEqJBCMhyoiMVNj1AeydC9z+X5iVo/ZIkcYDTVlZpXU14Wp2SDpx40SefYyprqRnnUlK9QJ0WBj0tKtThe4N3HmogTs1XGwebOGiUpBgVEokGAlRxgTv1c4exYXfaWs2Ch75ECztTVdXJXct8RrbQ7ezJXgLxyKPocj9MWNMq0J6XBPtTFJKNUAbf+TrYcdDDTzo3tCd5jWcZCoAUSIkGJUSCUZClEHJ0fDrS/DPT3fanGvB4IVQvZXp6hIARCZFsj10O1tDtnLk+hGMypirjzHNmYx4P9Lj/DCmVCcrJDnZmBPg68ZDDdzp6uuOo41cchPFI8GolEgwEqKMUgpOrIbfX4G0BK1NZ9Bu6e88TQZmlxFRyVHsCN3BlpAtHLp2KO+QlO50++42P4zJNQDtjJFBr6OltzMPNXCnewN36srs26IIJBiVEglGQpRxt4Jg/SQIP3SnrWZ7bVJIZ2/T1SVyuZVyix2hO9gaspW/I/4mU2Xm7pThSFpcYzLi/MlMrklWSALtLrfuDTx4qIE7bWu7YGkm4VfkT4JRKZFgJEQ5kJkBez6GPR9B1hkJSwfoOxeaDDZpaSJvMSkx7AzbyeaQzfx99W8yVEauPvpMB1JiG5MR70dmkg93hyQbCwOd6rrSvaE73eq74y4TS4p/kWBUSiQYCVGOhB6A9RMh5q6HpLYcCw9/CObypPiyKjY1ll1hu9gSsoV9V/eRYcwdksyUPSmxjUmLbUJmUi0g59kiv2qOdKvvRkB9d5rVcMKgl0tulZ0Eo1IiwUiIciYlFn57GU6tvdPm3giGLAb3BqarSxRKfFo8u8J2sTVkK39d+Ys0Y1quPubYk5nQmIRbjclMrM2/Q5KjtTmd67kS4OtGQH033O3lbFJlJMGolEgwEqIcUgqOr4TfXrnzvDVzG3j0Y2g2EmQAb7mQkJbAnvA9bA3Zyp9X/iQ1MzVXH0udHWapfty41oDMxDpA7gfaNvJyoGt9NwJ83Wjh7SwzcFcSEoxKiQQjIcqxyLOwbhxE3vUYC79h0OdTmfOonElKT2LPlT1sDdZCUnJW4L2Lld4OR9WM6xG+xMfUBpU7JNlbmtGxrqsWlOq74eUol1grKglGpUSCkRDlXHoy/PE6HFlyp82lDgxdAl7+pqpK3Iek9CT+uvoXW4O3sit8V54hydpgi5d5SxJuNeJSaDVQec+HVN/DnoD6bnT1daOlj7Pc6VaBSDAqJRKMhKggTv8IP0+FtHht2WABvWZBm4lyaa0cS8lI0UJSyFZ2he0iMT0xVx9rMxvq2raBRH/OBFUlJncXQLvTrUMdV7r4utKpriu1XG1l3qRyTIIRkJKSwvLly/ntt984ceIE165dw8PDg+bNm/Pmm2/SqlXRZ8SVYCREBXIrCNaOg4jjd9oa9IH+X4G1k6mqEiUkNTOV/Vf3szVkKztDdxKfHp+rj7WZNf4u7bHNaEFwWA1OhiWT3ydiNSdrOtatQqd6bnSsU4UqdpalfASiJEkwAs6ePUvDhg1p3749vXv3pnr16gQFBfHNN98QExPDihUrGDFiRJG2KcFIiAomIxW2zYADX99pc/aBYcvAq6mpqhIlLD0znf0RWkjaEbqDuLS4XH2sDFa09eyIp1kbIq/XZt+FeKISct8Fl6VxVQc61XOlc103Wvk4Y2Uul93KMglGwM2bNwkNDaV58+Y52s+cOUPz5s1xdnbm6tWr6PWFvyNBgpEQFdS5TbBhivbcNQCDJTz2CTQfLZfWKph0YzoHIw6yNWQr20O3E5Mak6uPpcGSDlU70tixE6lxDTh4KYmDwbdIy8j9CBMASzM9bWq50LGudtmtkZcDepk7qUyRYHQPLVq04NixY0RERODp6Vno90kwEqICiwmFNWPg6tE7bc1GwqOfgIWN6eoSpSbdmM7ha4ezQ9KtlFu5+pjrzelYtSPdavTALrMpR4KT2Xshin+u5j7rlKWKrQUd6rrSua4r7etUoYaL/P6YmgSjAhiNRqpXr87NmzeJjY3Fyqrwk31JMBKigstIhc1vwqEFd9rcG2uX1lzrmq4uUeoyjBkcvX6ULSFb2BayjZspN3P1MdOb0dqjNQE1AvB3bsfl69bsvXCDvReiuBqbku+2qzlZ075OFdrXrkL7OlWo6iTTAjxoEowKMG/ePKZMmcLo0aNZtmxZnn0iIiKIiIjI1R4YGMioUaMkGAlR0Z1cC79Mhay7mizsof+X0HiAScsSD0amMZNjkcfYGrKVbSHbiEyOzLNfHcc6dKnRhS7VuuCgq8uBoBj+vBDFgUs3iU/N/SiTLN5VbGhXSwtJ7etUwUOe7VbqKlQwSkhI4MMPPyx0/8GDB+caV5Rl79699OjRAzc3N44ePYqbm1ue/WbMmMHMmTPz3YcEIyEqgcizsOZJiDp3p63ds9BzJhjyngdHVDxGZeTEjRNsCd7CjtAdXE28mmc/BwsHOlXrRED1ANp5duDyDSN/XbzJ/ks3ORIane/4JIDarra0q1OFdrWr0K62izy2pBRUqGB07do1vLy8Ct1/8eLFjB07Nlf7kSNH6N69O5aWluzatYuGDRvmuw05YySEACA1AX55QZv3KEuNttqEkA5VTVaWMA2lFBdjLrI7fDd7wvdw4sYJjCp34DHoDDRzb0bnap3pWK0jNe3qcDI8jv2XbrI/6CbHQ2NIy8w/KNV1t6NNLRda+zjT2seFak7WMofSfapQwagkHD16lB49emBhYcGOHTto1KhRsbcjY4yEqGSUgkML4Y83wJiutdm4auGoVmeTliZMKzolmr1X9rInfA9/Xfkrz7mSAFysXGhftT0dqnagvVd77MxcOBoazYEg7YzS8bAYMoz5fxR7OVrRyudOUPL1sMcgd70ViQSjuxw7dixHKCroTNG9SDASohILPwJrx0BsmLasM0Cv96HdFLmlX5BuTOfY9WPZZ5OC44Lz7evr7KuFpKrtaeHeAqPRjMPB0ewPusmBoJucDI8ls4CgZG9lRktvLSS18namaQ0nmUfpHiQY3ZYViqysrNixYwf169e/r+1JMBKikku6BT+Oh0s77rT5DYW+n8st/SKHkLgQ9l3dx76r+zgYcZCkjKQ8+1kaLGnu3pxWHq1o7dmaJq5NSM/QczwshkPBtzgcHM3R0GiS0jLz3ZeFQU+Tag60qOlMs5pONK/pTFVHK7n8dhcJRkBISAgtW7bk1q1bvP3229SrVy9Xn549e+Lh4VHobUowEkJgzIQd78PeT++0efrB8BXarNlC/Et6Zjonbpxg39V97L+6n39u/oMi749eK4MVTd2bZgclP1c/dJgRGBHHoeBoDgff4lDwrQJn5QZws7ekeQ0nLSjVcMa/uiO2lmalcXjlggQjYNeuXXTr1q3APjt37qRr166F3qYEIyFEtjMb4acpd27pt3aGId9BnYdMW5co82JSYjhw7QD7r+5n39V9XEu8lm9fS4MlTd2a0sy9GU3dmuLv6o+jpSPBN5Nun1G6xaHgaC5H5fM03Nv0OvD1sKd5TSea1XCiWQ1n6rjZYmYo/NMfyjMJRqVEgpEQIofIQFg9Em5d0pZ1eug+HTpOlXFHolCUUoQnhHP42mEOXz/MoWuHiEjMfVf03XwcfPB389eCkps/dZ3qEpuUyYnwGI6FxnA8THvFp+Q/lxKAlbmehl4ONKnqSJNqDjSu6oivhz0WZhUvLEkwKiUSjIQQuSTHwE+T4fwfd9oaD4R+X4KlncnKEuXXlYQrHLp2iEPXDnH42uF8507KYm1mTUOXhjRwaUADlwY0rNKQWva1CYtOzQ5Kx0JjOHc9vsBB3QDmBh31Pe1pUtWRxtUcaVLVgYZeDuV+cLcEo1IiwUgIkSejEXb/D3bfNRmteyNt3FGVOqarS1QIEQkRnIg6wckbJzlx4wSBNwNJz5o6Ih/menPqOtWlgUsD6rvUp7ZjbbxsvLl+y5LjYTGcuhLL6SuxBN/Me1D43fQ68K5iS30Pe3w97WngaY+vhz0+VWzKzaU4CUalRIKREKJAZ3/Xzh6l3n7AqJUjDFkMdbubti5RoaRlphF4K5ATkSc4GXWSkzdO3vPyWxY7cztqOdbKfnla1yQl2Ynrt2y4eC2D01diuXQjgXucWALAwkxPXTc7LSh52lPfw57abrZUc7Iuc4GpKJ/flXeIuhBClLQGj8LEHdq4o6hzkBILK4dAr1ky35EoMRYGC5q6NaWpW9PstpiUGM5Gn+XszbME3grk7K2zBMcF55qZOyE9gVNRpzgVdSrXdh0sHKhWrxqPNfXCElfSUx25GWvJtWhzwqMMpKTYgNEa0H6P0zKMnImI40xE3L/q01Ozig21XW2p5WZLHVc7arnZUtvVFhdbizI/jYAEIyGEKEmu9WDidlg/Gc79BsoIm9+AyH/gsU/BzNLUFYoKyMnKiXZe7Wjn1S67LTkjmQvRF7gQfYGg2CCCYoO4HHuZqwlX85wuIC4tjrhbcQTeCsy5whbMbcEcMOjMsdI7oDKtSU83JznVApVpiTJagdESpQygDIRm6gm9bmDnNT0oPeiM6HRGLM0VTjZ67K302FgpzM1T0RtSMOpSyFBJJKTHE5say/ePfY+Po0/pftPyIcFICCFKmqW9Nr5o5yz48xOt7dgKiLqotdvl/QBrIUqStZk1/m7++Lv552hPzkgmJC6EoJggQuJCuJJwhauJV7macJVridfIVPlPJpmp0knMvKktmINZMZ6nHAPEKCD59isP+y6H4tPMp+gbLwESjIQQojTo9dD9bXBvCBufhYwUCDsAC7rB49+Dl/+9tyFEKbA2s86+g+3f0o3pRCZFciX+CpHJkdxMvklUctSd/6bc5FbKLRLTE0nOyCfVFJNSelSmFWTaFBjOSpsEIyGEKE1+Q8CltjbuKP6q9qy173rDwHnQqL+pqxMiB3O9OdXsqlHNrto9+6Yb00lKTyIhPYGEtAQS0xNJN6aTYcwgU2Xe+dqYiUFvwExvhrneHKX0xCUZiU5UxCQaiI7XExmj50pMBuG3UohKSKX7sHb33H9pkWAkhBClrVoLmLRTC0dXDkN6Eqx5Erq+AV1e084uCVHOmOvNcbR0xNHSsUS3m5yWiaUJJ5mUf41CCPEg2HvC2N/A//E7bbs+gHVjIa3gxzkIUZlYWxjQ601355oEIyGEeFDMrbRLaD3fJeuWZ85s1C6txYabtDQhhEaCkRBCPEg6nfYstRFrwNJBa7t2ChZ0h6vHTFubEEKCkRBCmIRvL5iwDZxracsJ12DxoxD4q2nrEqKSk2AkhBCm4lYfJmyHGrfvwElPgh9GwV+fgzytSQiTkGAkhBCmZFsFxvwMfsNuNyjY+jb8MhUyC35QqBCi5BU6GBkMhvt+vfvuu6V5LEIIUT6ZWcKgb6Hrf++0HV0KKwZDcozJyhKiMir0PEZKKby9vfHx8SnyTpRS7Nmzp8jvE0KISkOng67/0SaD3PgMZKbB5d2wqKc2UNullqkrFKJSKNIEj+PGjeOdd94p1o70MoGZEELcm/9QcKoBq0dA0k2IOg8Lu8Pjq6BmW1NXJ0SFJ2lFCCHKmprttDvWXH215aSbsLQvnFpn2rqEqAQKfcboxo0b2NjYFHtH9/t+IYSoVFxqw/gt2qNDLu+BzFT4cTxEX4bOr2iX3oQQJa7QZ4yqVKmCtbV1sXd0v+8XQohKx9oZRq2H5qPvtO14H359ETIzTFaWEBVZkS6l/f777yiZW0MIIR4cgzn0+wK6T7/TdmSJNgYpNcFkZQlRURUpGPXp0wcfHx9mzpxJWFhYadUkhBDibjoddJ4GgxaC3lxru7AZlvaBhEjT1iZEBVOkYBQQEEB4eDjvvvsutWvXpk+fPvz8888YjcbSqk8IIUQW/6Ewej1YOmrLV4/Bwh4QdcG0dQlRgRQpGO3cuZMLFy7w2muv4ebmxu+//87AgQOpUaMGb7/9NpcvXy6tOoUQQgDU6gJP/QEO1bTlmBBtrqPQA6atS4gKosi369euXZsPPviAsLAw1q9fz8MPP0xkZCSzZs2iXr169O7dmx9//JGMDBkYKIQQpcKjkXY7v0cTbTk5Gpb2gzMbTVuXEBVAsecxMhgMDBgwgN9++43g4GBmzJhB9erV2bp1K8OGDaN69eq8/vrrXLggp3iFEKLEOVSFcZugdldtOTMV1oyBA9+YtCwhyrsSmeCxWrVqvPPOO1y+fJlNmzYxaNAgoqOj+fjjj2nYsGFJ7EIIIcS/WTnAiLXQ9InbDQr+eB02vwky9lOIYinSI0HuRafT0aNHDxITEwkPD+fvv/8uyc0LIYT4NzMLGPANONaAPR9pbfu/hLirMHCe9oBaIUShlVgwunDhAgsXLmTZsmVERkailKJWrVqMHz++pHYhhBAiLzodPPQmOFaDX6eByoR/1muPEnl8JVjam7pCIcqN+wpGqamprF27loULF/Lnn3+ilMLc3JxBgwYxceJEevXqVVJ1CiGEuJeWY8HeSxtrlJEMl3fDkj4wch3YuZm6OiHKhWIFo+PHj7Nw4UK+//57YmNjUUpRp04dJkyYwLhx43B3dy/pOoUQQhSGb28Y8zOsHAopMRBxHL7rBaN/AmcfExcnRNlXpGA0f/58FixYwLFjx1BKYWFhwdChQ5k0aRIPPfRQadUohBCiKGq0gac2w4pBEHcFbgXBol4w6kfw9DN1dUKUaUUKRlOmTAHA19eXiRMnMmbMGFxdXUulMCGEEPfBvQGM3wLLB0LUeUi4DosfhSdWg09HU1cnRJlVpNv1n3jiCXbu3MnZs2d5+eWXJRQJIURZ5lhdO3NUrZW2nBqnBaXAX01blxBlWJGC0cqVKwkICMjVnpCQwLFjx/jzzz9LrDAhhBAlwMZFG3NUt6e2nJkKa0bDkaWmrUuIMuq+JngMDw9n0KBBODs706pVK7p165a9bu/evTRq1Ihdu3bdb43FNnfuXB566CGqVq2KlZUV7u7udOzYkWXLlpGZmWmyuoQQ4oGysIUnVoH/cG1ZGeGXF2DPx6CUaWsToowp9u36ERERtG3bluvXr9OvXz8iIyPZv39/9vq2bdsSGRnJDz/8QNeuXUui1iI7ePAg1atX5+GHH8bV1ZW4uDh+/fVXxowZw44dO1iyZIlJ6hJCiAfOYA4D5oGtmzYBJMCO9yHhBjz8IehL5EEIQpR7xQ5GM2fOJDIykm3bttG1a1dmzpyZIxiZm5vTuXNn/vrrrxIptDi+//77XG0vvvgijzzyCEuXLuXdd9+lZs2aJqhMCCFMQK+H3rPAzh22vqO1HZyvjT3q9yUYSvRhCEKUS8X+E+H333+nX79+BZ4NqlmzJlevXi3uLkpNrVq1AIiOjjZxJUIIYQIdp0L/r0F3+yPgxCpYOwYyUk1blxBlQLH/PLh+/Tr16tUrsI+5uTmJiYnF3UWJiY6OJjMzk+joaDZv3szixYupVatWvg+4jYiIICIiIld7YGBgaZcqhBAPRvOR2kNo1z0FmWlw9lf4fhgMXwmWdqauTgiTKXYwcnFxITw8vMA+58+fx9PTs7i7KDHNmzcnJCQE0B50261bN7755hssLCzy7D9//nxmzpz5IEsUQogHr2FfGPEDrB4J6UkQtEu7nX/kGrB2NnV1QphEsYNRx44d+fnnn4mMjMzzESAXLlzgjz/+YNSoUfdVYEJCAh9++GGh+w8ePJjmzZvnaFu5ciVJSUlcvXqVn3/+mejoaOLj4/PdxuTJk+nXr1+u9sDAwPs+HiGEKFPqPASjN8D3QyElFsIPas9XG/2TNhZJiEqm2MHo1VdfZePGjQQEBDBnzhySkpIASExMZM+ePbz00kvo9Xpefvnl+yowISGBWbNmFbp/3bp1cwWjjh3vzPI6ZswYnn/+ebp06cKpU6eoXbt2rm14eXnh5eVV/KKFEKI8qdkWxv6mnS1KvAHXT8N3D8OTG8BJblARlUuxB1+3bduWb7/9lqCgIB577DE++eQTABwcHOjTpw+XL19m0aJFNG7c+L4K9PT0RClV6NfYsWPvuc0xY8aQlJTEsmXL7qs2IYSoMDz9YNwf4FBdW751Cb57BKIumLYuIR6w+5q4Yty4cZw+fZoXXniBNm3aUKdOHVq0aMEzzzzDyZMnGTlyZEnVWaKSk5MBuStNCCFycK0LT/0BLnW05bhw7cxRxEnT1iXEA3Tfk1bUq1ePOXPmlEQtJSoxMRGlFHZ2Oe+uUErx2WefAdC+fXtTlCaEEGWXUw0tHC0fBNdPQVKUNuZo5FrtkpsQFVyFnc3rwoULBAQEMHjwYOrXr4+rqytXr15l7dq1nDp1iocffphhw4aZukwhhCh77Nxh7C+wcpg2GDs1FpYP0B4rUrurqasTolRV2GBUvXp1nnzySfbu3cuGDRuIi4vD0dERPz8/5s+fz/jx49HLFPhCCJE3a2dt8PXqkRC0U7udf+UweHwl1Otp6uqEKDX3FYzCw8OZM2cOx48fJzw8nPT09Fx9dDodly5dup/dFIurqytffPHFA9+vEEJUGBa22jxHa8fCud8hMxVWj4ChS6DBY6auTohSUexTJrt378bX15c5c+awd+9ekpKS8rxLzGg0lmS9QgghHiQzSxi2DBoN0JYz02DNk/DPTyYtS4jScl/zGGVmZrJy5UqGDx8ul6WEEKKiMpjD4EVgsIBTa8CYoT1KJCMNmg43dXVClKhip5lTp04xYsQInnjiCQlFQghR0RnMYOA8aD5aW1ZG+GkyHJX54ETFUuxE4+zsjLOzPEtHCCEqDb0B+n4OrSfcblDw8/NwcIFJyxKiJBU7GD3yyCPs3r27JGsRQghR1un18Ogn0O7ZO22/vwL7vjRdTUKUoGIHow8++IDo6GieffZZEhMTS7ImIYQQZZlOB71nQadpd9q2vAl7PjFdTUKUkGIPvnZ3d+ePP/6gbdu2LFu2DF9fXxwdHXP10+l0bN++/b6KFEIIUcbodND9HTC3hp23H/S94z3ISIVu/9XWC1EOFTsY/fPPP3Tr1o3Y2FgAjh07lmc/nfzjEEKIikmng4DXtLvVtk3X2vZ8BMZ06D5dwpEol4p9KW3atGncvHmTd999l5CQENLT0zEajblemZmZJVmvEEKIsqbTi/Dw/+4s750D22eCUiYrSYjiKvYZo/379zNo0CDeeuutkqxHCCFEedTuae2W/t9e1pb3ztGCUY8ZcuZIlCvFPmNkYWGBj49PCZYihBCiXGs9AR77vzvLf82FbTPkzJEoV4odjLp27crBgwdLshYhhBDlXesJ8Nind5YlHIlyptjB6KOPPuLMmTN8+OGHKPmFF0IIkaX1+DzC0XQJR6JcKPYYo/fff58mTZrw5ptvsmDBApo1a5bv7fqLFi26ryKFEEKUM63Ha2OLfn1JW/7rM+2/PWbKmCNRphU7GC1ZsiT768uXL3P58uU8+0kwEkKISqrVU9p/7w5HSkHPdyUciTKr2MEovyAkhBBCZGv1FKCDX1/Ulvd9rv1XwpEoo4odjLy9vUuyDiGEEBVVq3HafyUciXKg2IOvhRBCiEJrNQ76zL2zvO9z2PqODMgWZY4EIyGEEA9Gq3HQ97M7y/s+hx3vm64eIfJQ6GDUqFEjvv7662Lv6H7fL4QQogJoOTZnOPrzE9j9kcnKEeLfCh2Mzp49S1RUVLF3dL/vF0IIUUG0HAuPfnJneecs2DvXVNUIkUORBl/v2rWr2DvSyQA7IYQQWdpMhMw02PxfbXnbdDBYQPtnTFuXqPSKHIzuJxwJIYQQ2do/CxmpsH2mtrz5DTCz0B4rIoSJFDoY7dy58753Jg+dFUIIkUPnaVo42v2htvzby9qZoxZPmrYuUWkVOhgFBASUZh1CCCEqq66vQ2Yq7J2jLf/8ghaOmj5u2rpEpSS36wshhDAtnQ66T4d2z95uULBhCpz+0aRlicpJgpEQQgjT0+mg96w744uUEX6cCIG/mLYuUelIMBJCCFE26HTwyMd3xhepTFg7Ds5vNm1dolKRYCSEEKLs0Ouhz2fgf3t8kTEdfhgNl+7/BiAhCkOCkRBCiLJFr4f+X0HjQdpyZiqsHgGhf5u2LlEpSDASQghR9hjMYNC30KCPtpyeBCuHQsQJ09YlKjwJRkIIIcomgzkM+Q5qd9OWU2Nh+SC4cd60dYkKrUgzXxfWDz/8wPbt24mMjMRoNOZY9/PPP5fGLoUQQlREZpbw+EpYPhDC/oakKFjWH576A5y9TV2dqIBK/IzRq6++yqhRowgODsbJyYkqVarkeAkhhBBFYmELI9aAp5+2HH8VlvWDuAjT1iUqpBI/Y7Rs2TJWrVrFkCFDSnrTQgghKitrJxi9ARY/AlHnIToYlg+Asb+DrfzRLUpOiZ8xMhqNNGvWrKQ3WyJeffVVdDodZmalcgVRCCFEabJ11cKRU01t+cZZWDEIUuJMWpaoWEo8GE2aNIkVK1aU9Gbv29GjR5kzZw52dnamLkUIIURxOVaDJzeCnae2HHEcvh8OaUkmLUtUHCVy6uSFF17I/tpoNLJy5Uq2bt2Kv78/5ubmOfp+/vnnJbHLIsnIyGDChAk89thjxMbGsnfv3gdegxBCiBLiUhue3ACLH4XkWxC6D9aMhsdXgZmFqasT5VyJBKNTp07lWM66lHb27Nkc7TqdriR2V2T/93//x4ULF9i4cSOjR482SQ1CCCFKkHtDGL0elvSFtHi4uA1+HA9DFmtzIAlRTCXy27NzZ9mdqv3SpUvMnDmT2bNnU6NGDVOXI4QQoqRUbQ4j12hzG2UkQ+DP8MsL0O9LbfZsIYqhwsfqSZMm0bBhQ55//vlCvyciIoKIiNy3gQYGBpZkaUIIIe6Xdwd4fAV8/7j2XLXjK8HaGXq9rz2UVogiKpVglJGRwcGDBwkNDSUtLS3HuieffLJI20pISODDDz8sdP/BgwfTvHlzABYuXMju3bv5+++/MRgMhd7G/PnzmTlzZpHqFEIIYSJ1e8CQRbB2LCgj7P8SbKpA52mmrkyUQyUejM6ePUvfvn25fPkySikMBgMZGRmYm5tjaWlZrGA0a9asQvevW7cuzZs359q1a7z66qs899xztGzZskj7nDx5Mv369cvVHhgYyKhRo4q0LSGEEA9Ao/7QZ652KQ1g+0wtHLUcY9KyRPlT4sHoxRdfpGXLlhw/fhxPT0+OHz9ObGwsU6ZM4f333y/y9jw9PVFKFfl9r7/+OjqdjgkTJhAcHJzdnpKSAkBwcDBmZmZUr14913u9vLzw8vIq8j6FEEKYUMsxkHRTC0UAv76oXVZrlPsPXSHyU+LB6NChQ+zevRtbW1v0ej0ZGRm0aNGCjz76iOeff56TJ0+W9C7zFBwcTHR0NH5+fnmur1WrFtWqVSM8PPyB1COEEOIB6PSSFo72f6ldVvtxPFj/CLW6mLoyUU6UeDBSSmFjYwOAm5sbV65coX79+lSvXp2LFy+W9O7y9f777xMVFZWr/a233iIwMJAff/wRa2vrB1aPEEKIB0Cng57vaeHoxCrITINVI2DsL9pdbELcQ4kHoyZNmnDixAlq165NmzZt+N///ofBYGDBggXUrVu3pHeXr06dOuXZPnfuXHQ6HQMGDHhgtQghhHiA9Hro9wUkR8P5P7R5jlYMgac2g+uD+xwS5VOJT/Tw5ptvZo8Jev/99wkLC6Nbt25s2bLFJLNeCyGEqIQM5jB0CdRsry0nRWkPnY27asqqRDlQpGA0fvx4Dhw4UGCf3r17M2jQIABq167NmTNniIqK4vr163Tt2rXYhZaUXbt2kZGRYeoyhBBClDZza3hiNXg00ZZjw2D5QEi6Zdq6RJlWpGC0ePFitmzZUuSduLi4mOxxIEIIISoxaycY9SM4+2jLN87C98MgLdGUVYky7L4vpX366af06NGjJGoRQgghSp69J4z+CWzdteXwQ7DmSchIK/h9olK672AUHx9fpp+VJoQQQuBSWztzZOmgLV/cBhufAaPRtHWJMkeesieEEKJy8PLXxhyZWWnLp9bCtndMW5MocyQYCSGEqDx8OsKQxaC7/fG37wvY/7VpaxJlSpGDkQyiFkIIUa41eBQe+/TO8uY34PSPpqtHlClFnuBx1qxZ/Pzzz7Rp04Y2bdrIIzWEEEKUP63GQXwE7P6ftvzT02DrJo8OEUULRt27d+fYsWMcOXKEI0eOMG/evOx1Xbt2pXnz5rRo0YIWLVrQsGFD9Hq5UieEEKKM6vqGNuHjseXao0NWj4Rxm8CziakrEyZUpGC0detWAIKCgjh8+HD269ixY+zZs4c9e/ZkX2qzsrLCz8+Pli1b8tVXX5V85UIIIcT90Omgz1xIiIQLmyE1DlYOgfFbwamGqasTJqJTWc/vuE/nz5/PEZaOHz9OQkICOp2OzMzMktiFyR09epSWLVty5MgRWrRoYepyhBBClIS0RFjaF64c0ZZd68NTf4CNi2nrEiWmKJ/fJfYQWV9fX3x9fRkxYgQASikCAwM5cuRISe1CCCGEKHkWtjBiDSzqBbcuQdQ5WPUEPLlBe6yIqFRKbRCQTqejUaNGjB49urR2IYQQQpQMW1dtAsis2bHDDsCPE8BYMa54iMKT0dFCCCEEgEstGLkWLOy05bO/wu+vQsmMOBHlhAQjIYQQIkvVZjB8OehvjzQ5vAj+/MSkJYkHS4KREEIIcbc6D0H/u+6m3vE+HFtpunrEAyXBSAghhPi3po9Djxl3ln95AS7tMFk54sGRYCSEEELkpeOL0Gay9rUxA9aMgev/mLQkUfokGAkhhBB50eng4Q+g/mPacmocrByqzZYtKiwJRkIIIUR+9AYYvBCq3p4UMO4KrBwGqfGmrUuUGglGQgghREEsbGDED+DkrS1fPwVrx0JmhknLEqVDgpEQQghxL3buMHIdWDlpyxe3we8vyxxHFZAEIyGEEKIw3Hzh8e/BYKEtH1kCe+eYtCRR8iQYCSGEEIXl0xH6f31neftMOLXOdPWIEifBSAghhCgK/6Hw0Nt3ljdMgZB9pqtHlCgJRkIIIURRdX4ZWjypfZ2ZBquegKgLpq1JlAgJRkIIIURR6XTw2KdQp7u2nBIDKwZDwg2TliXunwQjIYQQojgM5jBsKXj4acsxIbBqOKQlmbYucV8kGAkhhBDFZWkPI9eAfVVt+coRWD8RjEbT1iWKTYKREEIIcT8cqsLItWBhry2f/RW2TTdtTaLYJBgJIYQQ98uziXZZTWfQlvd9DkeWmrYmUSwSjIQQQoiSULc7PPrRneXfpkHQbtPVI4pFgpEQQghRUlpPgLZTtK+NGbBmtNzGX85IMBJCCCFKUu9ZUK+39nVKLKwcCkm3TFuTKDQJRkIIIURJ0htgyCLwaKItR1+G1SMhI9W0dYlCkWAkhBBClDRLe3hiNdh5aMuh++CXqaCUaesS91Shg9HYsWPR6XR5vr788ktTlyeEEKIic6oBT6wCM2tt+cQq+PP/TFuTuCczUxfwICxfvjxXW5s2bUxQiRBCiEqlWksYOA/WjtGWd7wHVepA44GmrUvkq1IEo1GjRpm6BCGEEJVV4wFw6x3Y/q62/NPT4FgTqrc0aVkibxX6UloWpRRxcXFkZmaauhQhhBCVUadp0HSE9nVGCqx6HGLCTFuTyFOlCEZOTk44OjpiZWVFQEAA27dvN3VJQgghKhOdDvp+Bt4dteXESPh+OKTGm7YukUuFvpTm4eHBCy+8QOvWrbG3t+f06dPMnTuXnj17smLFCkaMGJHn+yIiIoiIiMjVHhgYWNolCyGEqKjMLGD4CljYHW4FQeQ/sO4p7e41vcHU1YnbdEqV7XsHExIS+PDDDwvdf/DgwTRv3jzf9VeuXMHf3x+A8PBwrK2tc/WZMWMGM2fOzHcbR44coUWLFoWuSQghhMgWdUELRymx2nL757RJIUWpOXr0KC1btizU53eZP2OUkJDArFmF/4WpW7dugcGoWrVqPPXUU3zyySccOHCAbt265eozefJk+vXrl6s9MDBQBnILIYS4P671tDNHywdqjw3Z/yW4N4Tm8vlSFpT5YOTp6UlJn9Ty8fEB4MaNG3mu9/LywsvLq0T3KYQQQmSr1QUe/Rh+fUlb/uVFqFIXarYzaVmikgy+/rcLF7QH+nl6epq4EiGEEJVWq6eg9UTta2O69tiQmFDT1iQqbjBKTEwkISEhV/v58+dZtGgR7u7utG3b1gSVCSGEELc9/AHUCtC+ToqCVSMgNfdnl3hwyvyltOK6cOECXbt2ZejQoTRo0AA7OzvOnDnDokWLSE1NZcWKFVhaWpq6TCGEEJWZwRyGLrlzp9r1U/DTZBi2HPQV9txFmVZhg5Gnpyd9+/Zl7969rFmzhqSkJNzd3enbty+vvvqq3FUmhBCibLBxgSd+gIU9IDUWzv4Ku2bDQ2+ZurJKqUIHo7yekSaEEEKUOW6+MOQ7+H4oKCPs+RjcGoDfEFNXVunIeTohhBCiLKjXA3q9f2d547Nw5ajp6qmkKuwZo7LEaDSW+JQDQhSGTqfLfgkhyoF2z0DkGTi2Qnum2uoRMHEnOMgUMg+KBKNSFB0dzY0bN+ThtcKk9Ho9lpaWuLu7Y2NjY+pyhBAF0engsU8h6iKEHYD4CC0cjfsdzHM/qUGUPAlGpSQ6OprIyEiqVauGlZWV/MUuTCYjI4P4+HjCwsJwc3PDxcXF1CUJIQpiZqnNjL2gG8SGwdWj8PPzMGiBFpxEqZJgVEpu3LhBtWrVsLOzM3UpopIzGAxYWlpiaWnJtWvXcHZ2lqAuRFln5wZPrIJFvSE9EU6t1R4b0vllU1dW4cng61JgNBrJzMzEysrK1KUIkc3GxoaMjAwZ7yZEeeHpB4O+vbO8/V0I/NV09VQSEoxKQdYHj/xVLsoiCUZClCMN++Scz+inyRAZaLp6KgEJRkIIIURZ1vkVaDJY+zotQRuMnRxt2poqMAlGQgghRFmm00G/L7VLa6A9OuTHCWCUO55LgwQjIYQQoqyzsIHHvwebKtryxW3amCNR4iQYiRKxa9eu7IkEx4wZk2cfpRQ+Pj7odDrMzO7cEDljxowcExGam5tTpUoVmjdvzqRJk9i1a9cDOgohhCjDnGrC0KWgM2jLf82FU+tMWlJFJMFIlCgrKyvWrVtHXFxcrnVbt24lJCQk37v13n77bZYvX86iRYuYMWMG7dq145dffqFbt27069ePhISE0i5fCCHKtlqd4eEP7ixvfA4iTpqungpIgpEoUYMGDSIpKYlVq1blWrdw4UJq1qxJ69at83xvr169GDVqFE8++STPP/8833zzDSEhITz99NP88ssvjB49urTLF0KIsq/NJGg2Uvs6IxlWj4TEKNPWVIFIMBIlqmHDhnTo0IFFixblaI+KimLjxo2MGzcOvb7wv3YWFhZ8/fXXtGvXjg0bNnDgwIGSLlkIIcqXrMeGVGupLceGwtqxkJlu0rIqCglGosRNmDCBQ4cOcerUqey2ZcuWkZGRwbhx44q8PZ1Ox8SJEwH45ZdfSqxOIYQot8yttMeG2Hloy8F/wpa3Cn6PKBQJRqLEDRs2DHt7+xxnjRYtWkSPHj3w9vYu1jabNWsGwLlz50qiRCGEKP8cqsKw5aA315b/ngfHVpq2pgpAnpX2gPX9Yi834lNNXUae3Owt+eX5Tve9HVtbWx5//HFWrFjBRx99xOHDhzlz5gwzZswo9jYdHBwAiI2Nve/6hBCiwqjZFh77P/jlBW3515fArQFUb2nausoxCUYP2I34VK7FpZi6jFI3fvx4FixYwIYNG/jjjz9wdXWlf//+xd5e1l1ujo6OJVWiEEJUDC3HQMQJOLwIMlPhh5EwaTfYe5i6snJJgtED5mZvaeoS8lWStbVt25YmTZrw+eefc/z4cSZNmoSFhUWxt3fs2DEAGjRoUFIlCiFExfHwh9oz1EL3QXwErBkNY34Bs7L7mVNWSTB6wEriUlV5MX78eF566aXsr4tLKcXChQsB6NOnT4nUJoQQFYqZBQxbCt92hbgrEPY3bHoN+n5m6srKHQlGotQ8+eSTxMTE4OTkROPGjYu1jbS0NF588UUOHDjAgAEDaNeuXQlXKYQQFYSdOzy+Er57GDJS4MgS8GoKrZ4ydWXligQjUWpcXFyKNOB6y5YtBAcHo5QiLi6Of/75hw0bNhAREUHfvn1Zvnx56RUrhBAVQdXm0Pdz+GmStvz7a+DpD9VbmbauckSCkSgz3nvvPQAMBgP29vZ4e3vz2GOPMWLECLp162bi6oQQopxoOhyuHoO/vwFjOvwwGibv1s4oiXuSYCRKRNeuXVFKFarvvx8KO2PGjPu6lV8IIcS/9HpPu1MtdB/EX4W14+DJjWCQj/17kQkehRBCiIrGYA5Dl4C9l7Ycshe2TTdpSeWFBCMhhBCiIrL3gGHL7syMvf9LOP2jaWsqByQYCSGEEBVVjTbwyId3ljc+B9fPmK6eckCCkRBCCFGRtRoPzUZqX6cnaTNjJ8eYtKSyTIKREEIIUZHpdNrz1Lyaasu3guCnp8FoNG1dZZQEIyGEEKKiM7eGYcvB2llbPr8J/vzEtDWVURKMhBBCiMrA2RuGfAe62x/9O2fDha2mrakMkmAkhBBCVBZ1HoKH3rq9oODH8dqlNZFNgpEQQghRmXSaBg1uP5A7JVabGTstybQ1lSESjIQQQojKRKeDAd9AlXra8vXT8MtUKOTTCyo6CUZCCCFEZWPlAI+vBAs7bfnUGjj4rWlrKiMkGAkhhBCVkVt9GPD1neXN/4XQA6arp4yoFMFo3bp1dOvWDScnJ6ytralbty5jx441dVkiD6dOnaJHjx44Ozuj0+lK7OGyS5YsQafT5XqArRBCVGqN+kPHF7WvjRmwdiwk3DBlRSZX4R+z++yzz/L111/Tt29f3nvvPaytrQkLC2Pfvn2mLk38S0ZGBoMGDSI1NZX33nsPJycn/P39TV2WEEJUbA+9DVeOQPCfEB8BPz4FozeA3mDqykyiQgej5cuX8/XXX/PNN9/w9NNPm7occQ9BQUFcvHiRTz/9lOeee87U5QghROVgMNPmN5rXGRKuweU92hxH3d82dWUmUaEvpb333nv4+/tnh6L4+HiMMgV6mXXt2jUAnJ2dTVyJEEJUMnbuMHQx6G6fJfrzEzi/2bQ1mUiFDUbnz5/nwoULdO7cmY8//hgvLy8cHBywtbVl0KBBBAcHm7rECiVrDM/27duZPXs2tWvXxsrKiqZNm7Jp0yYAzpw5Q58+fXB0dMTR0ZEnn3yS+Ph4AHx8fAgICABg3Lhx6HQ6dDpdjp/TkiVL6NixIw4ODtjY2NCgQQNeeOEF0tLSil13eno6c+bMoWXLltja2mJvb4+/vz/Tp08v8H1xcXHY2NjQs2fPPNcvXLgQnU7HypUri12bEEI8UN4doOfMO8vrJ0F0iOnqMZEKeyktMDAQgLVr15KcnMybb76Jr68vu3bt4osvvuDvv//m+PHjuLm55XpvREQEERER+W5T5O/1118nLS2NKVOmYDAY+Pzzz+nfvz/r1q1j/PjxDBs2jL59+7J//36WLl2KpaUlCxYsYO7cuRw6dIjZs2czadIkOnfuDJD98xkzZgzLli2jRYsWvPbaa7i5uXHp0iXWr1/Pu+++i4WFRZFrTU9P55FHHmH79u107dqV6dOnY2dnx9mzZ1m7di0zZ87M970ODg4MHDiQ1atXEx4eTvXq1XOsX7p0KQ4ODgwaNKjIdQkhhMm0fw7C/obAXyAlBtY8CU9tBnMrU1f2wJT5YJSQkMCHH35Y6P6DBw+mefPm2WciIiMj2bx5M7169QJg4MCBODg48P777zNnzhxmz56daxvz588v8ENR5C8tLY2DBw9iaWkJQI8ePWjatCkDBgxg9erVDBs2DIDJkycTExPD0qVLmTNnDgMGDMDJyYnZs2fTvn17Ro0alb3NdevWsWzZMoYMGcKqVaswM7vza/u///2v2LV+9tlnbN++nZdeeolPP/00x7rCXHIdO3Ys33//PcuWLeO///1vdvulS5fYu3cvEydOxNrautj1CSHEA6fTQf+v4Po/2qNCIo7DH69D37mmruyBKRfBaNasWYXuX7duXZo3b579gVS1atXsUJTlqaee4v3332fHjh15bmPy5Mn069cvV3tgYGCOD+ximR8ACZH3t43SYucOk3ff1yaee+657FAE4O/vj4ODA3Z2dtmhKEtAQAAbN24kODiYJk2a5LvNFStWAPDJJ5/kCEUAOp2u2LWuWLECW1tb3nvvvVzr9Pp7X2Xu3r07NWrUYOnSpTmC0dKlSwFkSgghRPlk5QjDlsHCHpCRAkcWQ8120PRxU1f2QJT5YOTp6YkqxjTlNWrUAMDLyyvXuqy2W7du5fleLy+vPN9XIhIiIf5q6Wy7DKhdu3auNmdn5+yfx7/bAW7evFngNs+fP4+zszPe3t4F9rtx4waZmZk52jw9PQvcboMGDbC1tS1wu1mDwrMYDAbc3NzQ6/WMHj2a2bNnc+DAAdq1a4dSiuXLl+Pr60uHDh0K3K4QQpRZnn7w2Kew8Rlt+ZcXtTaPxiYt60Eo88GouPz8/LCxsSEsLCzXutDQUAA8PDwedFnaWZmyqgRqMxjynvciv3bgnsG3sMG4devWhITkHChYnFD9b/8Oyd7e3tmDwseOHcvs2bNZsmQJ7dq1Y9euXQQHB+d5iVYIIcqV5iMh7AAcXQYZydrDZift0h4nUoFV2GBkbW3NsGHDWLJkCWvWrMlxGeeLL74AoE+fPg++sPu8VFUZ1a9fn7NnzxISElLgWaOVK1eSnJxc6O36+vpy/vx5EhMTCzxrtHXr1hzLd48bqlevHh06dOCHH37gs88+Y+nSpej1ep588slC1yGEEGXWIx/D1eNw7STcugQbn9Uus93HMIayrsIGI4DZs2ezbds2Ro8ezf79+7PvSluzZg3NmjXj+eefN3WJohBGjRrFxo0beeWVV1i9enWus09KKXQ6HR07dizydl999VXefvvtPAdfZ40z6tGjR4HbGTt2LJMmTeL777/nxx9/pGfPnlSrVq1ItQghRJlkbqUFoW8DICUWAn+GA19D+2dNXVmpqdDByMvLiwMHDvDOO++watUqbt26RdWqVZk2bRrTp0/HxsbG1CWKQhgyZAgjR45k5cqVtGnThkGDBuHu7s7ly5dZu3Ythw4dwsnJqcjbnTp1Kr/99htz5szh2LFjPProo9jb23P+/Hm2bNnC6dOnC7Wd4cOHM3XqVF588UUSEhJk0LUQomJxqQUD58Oq24Ovt74D1VpqA7IroAodjACqVavGokWLTF2GuE/Lly+nS5cuLFy4MHv8Ts2aNenTp0+xA665uTmbN29m7ty5rFixgnfeeQdzc3Nq1arF0KFDC72drPmKVq5ciZOTEwMGDChWPUIIUWbVfwQ6vQR759x52OzkP8Eu91yA5Z1OlcTo1Eri6NGjtGzZkiNHjtCiRYt8+2VmZnL+/Hl8fX0LHHQsxIMkv5dCiPuSmQHLB2gPmwWo1aXcPGy2sJ/fUIEfCSKEEEKIEmQwg8GLwO72NCiX98Du4k+yW1ZJMBJCCCFE4dh75HzY7O6P4FLekyWXVxKMhBBCCFF43h3gobduLyj4cSLE5X6+aHklwUgIIYQQRdPxRajbU/s6KQp+nKCNQaoAJBgJIYQQomj0eu0Wfvuq2nLIXthd+Ae+l2USjIQQQghRdLZVco432vMJXNxu2ppKgAQjIYQQQhRPzXbQ/Z3bCwrWT4S48v2gdAlGQgghhCi+Di9Avd7a10k3Yd34cj3eSIKREEIIIYpPr4eB88ChurYcug92zTZtTfdBgpEQQggh7o+NizbeSH/7SWN//h9c2GbamopJgpEQQggh7l+NNtB9+p3l9RMh9orp6ikmCUZCCCGEKBkdngffR7Svk2/BuqfK3XgjCUaiTDl16hQ9evTA2dkZnU7HjBkzSmS7S5YsQafTsWvXrhLZnhBCiDzodDDga3CsoS2HHYAd75m2piIyM3UBQmTJyMhg0KBBpKam8t577+Hk5IS/v7+pyxJCCFEUNi4wZDEsfhiMGfDXXPDuCL69TF1ZoUgwEmVGUFAQFy9e5NNPP+W5554zdTlCCCGKq0Zr6DETtrypLf80CZ7eC47VTVtXIcilNFFmXLt2DQBnZ2cTVyKEEOK+tX8W6j+qfZ0cDWvHQWa6aWsqBAlGokRkjeHZvn07s2fPpnbt2lhZWdG0aVM2bdoEwJkzZ+jTpw+Ojo44Ojry5JNPEh8fD4CPjw8BAQEAjBs3Dp1Oh06nIzg4OMc+OnbsiIODAzY2NjRo0IAXXniBtLS0Ytednp7OnDlzaNmyJba2ttjb2+Pv78/06dMLfF9cXBw2Njb07Nkzz/ULFy5Ep9OxcuXKArcTHBycPZbqhx9+oHnz5lhZWVG1alWmTZtGYmJijv7R0dG8+uqr1KtXD2traxwdHWnUqBHTpk0r2oELIURpyx5vVFNbDj8IO2eZtqZCkEtpokS9/vrrpKWlMWXKFAwGA59//jn9+/dn3bp1jB8/nmHDhtG3b1/279/P0qVLsbS0ZMGCBcydO5dDhw4xe/ZsJk2aROfOnQFwc3MDYMyYMSxbtowWLVrw2muv4ebmxqVLl1i/fj3vvvsuFhYWRa41PT2dRx55hO3bt9O1a1emT5+OnZ0dZ8+eZe3atcycOTPf9zo4ODBw4EBWr15NeHg41avnPD28dOlSHBwcGDRoUKFq+eWXX/j000955plnmDBhAtu2bWPOnDmcOHGCrVu3otdrf8MMGzaMXbt2MXHiRJo3b05qaioXL15kx44dRT5+IYQoddbOMHQJfNdLG2+0dw74dIa63U1dWf6UKLQjR44oQB05cqTAfhkZGerMmTMqIyPjAVVmeosXL1aA8vf3VykpKdntJ06cUIDS6XTqhx9+yPGe/v37K3NzcxUfH6+UUmrnzp0KUIsXL87Rb+3atQpQQ4YMUenp6TnWGY1GZTQaC13fzp07s9s+/vhjBaiXXnopV//MzMx7bnPLli0KULNmzcrRfvHiRQWoiRMn3nMbly9fzv7+/P333znWPfvsswpQy5cvV0opFRMTo3Q6nZoyZco9t5uXyvh7KYQoI/76XKnpDtrrozpKxV17oLsv7Oe3UkrJGaMHbPivw4lKjjJ1GXlytXblhz4/3Nc2nnvuOSwtLbOX/f39cXBwwM7OjmHDhuXoGxAQwMaNGwkODqZJkyb5bnPFihUAfPLJJ5iZ5fyV1el0xa51xYoV2Nra8t57uW8lzTpDU5Du3btTo0YNli5dyn//+9/s9qVLlwIwduzYQtfSs2dP2rRpk6Ptv//9L1999RU//vgjo0aNwsbGBktLSw4cOEBQUBC1a9cu9PaFEMKk2j0LQbvh4lZIvKFN/jh6g/Y4kTJGgtEDFpUcRWRSpKnLKDV5fVg7OztTo0aNPNsBbt68WeA2z58/j7OzM97e3gX2u3HjBpmZmTnaPD09C9xugwYNsLW1LXC7WYPCsxgMBtzc3NDr9YwePZrZs2dz4MAB2rVrh1KK5cuX4+vrS4cOHQBISEggISEhxzYcHR2xtrbOXm7UqFGu/VatWhVHR0cuXrwIgLm5OV9++SXPPfccderUwdfXl86dO/Poo4/Sv39/DAZDgcchhBAmk/U8tXmdID4CLu+GvZ9Cl1dMXVkuEoweMFdrV1OXkK+SqC2/D+eCPrSVUgVu817rs7Ru3ZqQkJBivbcgXl5eOZa9vb2zB4WPHTuW2bNns2TJEtq1a8euXbsIDg5m9uw7D1D85JNPco1XWrx4caHPKN19Vmz8+PH07duX33//nT179rB161YWLVpEmzZt2L17N1ZWVsU7SCGEKG22rjBoASztCyjYORt8OkHNdqauLAcJRg/Y/V6qqozq16/P2bNnCQkJKfCs0cqVK0lOTi70dn19fTl//jyJiYkFnjXaunVrjuW7z/TUq1ePDh068MMPP/DZZ5+xdOlS9Ho9Tz75ZHafJ598kk6dOuXYRuPGjXMsnzlzJtd+r169SmxsLHXq1MnR7u7uztixYxk7dixKKV577TU++eQT1q5dy+jRo+994EIIYSq1OkPAa7D7f6AyYd14ePpPbVLIMkKCkSjzRo0axcaNG3nllVdYvXp1rrNPSil0Oh0dO3Ys8nZfffVV3n77bT799NMc64xGY/Y4ox49ehS4nbFjxzJp0iS+//57fvzxR3r27Em1atWy19euXfue44G2bt3KwYMHc4wzyjrrlHVnW1JSEgA2NjbZfXQ6HS1atADg1q1bBe5DCCHKhC6vQfBeCPkL4sLh5+dh+Art9v4yQIKRKPOGDBnCyJEjWblyJW3atGHQoEG4u7tz+fJl1q5dy6FDh3BycirydqdOncpvv/3GnDlzOHbsGI8++ij29vacP3+eLVu2cPr06UJtZ/jw4UydOpUXX3yRhISEIg26ztK8eXN69OjBM888Q82aNdm6dSsbNmwgICCAESNGANqYqC5dujBgwACaNGmCq6srly5dYt68eTg6OjJw4MAi71cIIR44g5l2SW1eJ+1Bs2d/hYPfQtvJpq4MkGAkyonly5fTpUsXFi5cmH0mpWbNmvTp0yfHGZSiMDc3Z/PmzcydO5cVK1bwzjvvYG5uTq1atRg6dGiht5M1X9HKlStxcnJiwIABRa6lb9++NGzYkA8++ICzZ8/i7OzM1KlTef/997PPkNWoUYMJEyawa9cufv31V5KSkvDy8qJ///68/vrr1KxZs8j7FUIIk3CsBgO+gVXDteUtb2ljjbyamrYuQKdKYnRqJXH06FFatmzJkSNHsi9f5CUzM5Pz58/j6+srdwqJAgUHB1OrVi2mT5/OjBkzSnVf8nsphChz/vgvHPhK+9qlDkzeDZb2Jb6bwn5+gzwSRAghhBCm0mM6eDXTvr51CX57GUx8vkaCkRBCCCFMw8wShi4Gi9tniU7+ACdWmbQkCUZCCCGEMB2X2tB37p3l316GG+dNVo4MvhbChHx8fEpkEkohhCjX/IZA0C44thzSk+DMRgh41SSlSDASQgghhOk98hFEBkLbp8G/8HcGlzQJRkIIIYQwPQsbmLDN5BM9yhgjIYQQQpQNZWD26wobjIKDg9HpdAW+Zs2aVSr71pWBH6wQ+ZHfTyGEyF+FvZTm5ubG8uXL81z35ptvEhoaSr9+/Upl3zqdDr1eT0ZGhkykJ8qM9PT07D8KhBBC5K3CBiNbW1tGjRqVq/3ixYuEhYXRrl07/Pz8SmXfOp0OS0tL4uPjsbS0LJV9CFFUsbGx2NnZSTASQogCVNhglJ+FCxeilGLixImluh93d3fCwsKwtLQs9rO8hCgJ6enpxMbGEhMTI89TE0KIe6hUwSgjI4OlS5fi4ODA8OHDS3VfNjY2uLm5ce3aNTIyMkp1X0IURKfTYWdnR82aNbG2tjZ1OUIIUaZVqmD0yy+/cO3aNZ5++mlsbW3z7RcREUFERESu9sDAwCLtz8XFBWdnZ5RSMomfMIm7bzYQQghxb2U+GCUkJPDhhx8Wuv/gwYNp3rx5nusWLFgAcM/LaPPnz2fmzJmFL7IA8qEkhBBClB/lIhgV5bb6unXr5hmMwsLC2Lx5My1atKBFixYFbmPy5Ml53rEWGBiY54BuIYQQQlQMZT4YeXp6lshlqO+++w6j0cikSZPu2dfLywsvL6/73qcQQgghypcKO8Hj3YxGI9999x22traMGDHC1OUIIYQQooyqFMFoy5YthIaGMnz4cOzt7U1djhBCCCHKqEoRjLIGXRfmMpoQQgghKq8yP8bofkVGRvLLL7/g5+dH27Zt72tbycnJQNFv2xdCCCGE6WR9bmd9jhekwgcjd3d30tLSSmRbwcHBAHJnmhBCCFEOBQcH07FjxwL76JTMPFhoUVFRbN68GR8fnxKfQThrKoAVK1bQsGHDEt12WVDRjw8q/jHK8ZV/Ff0Y5fjKv9I6xuTkZIKDg+nduzeurq4F9q3wZ4xKkqurKyNHjizVfTRs2PCe8yyVZxX9+KDiH6McX/lX0Y9Rjq/8K41jvNeZoiyVYvC1EEIIIURhSDASQgghhLhNgpEQQgghxG0SjIQQQgghbpNgVEZ4eXkxffr0CvuMtop+fFDxj1GOr/yr6Mcox1f+lYVjlNv1hRBCCCFukzNGQgghhBC3STASQgghhLhNgpEQQgghxG0SjErQhx9+yPDhw6lXrx56vR4zs4InFk9KSuL111/Hx8cHS0tLfHx8eP3110lKSsqz/8mTJ+nbty/Ozs7Y2trSrl071q9fXxqHkqfz588zffp0OnTogLu7O3Z2dvj5+fHGG28QHR2dq395Oz7QHvvy1FNP0bRpU6pUqYKVlRW1a9fmiSee4MSJE7n6l8djvFtiYiK1atVCp9MxYcKEXOvL4/HpdLp8XwkJCTn6lsfjyxIXF8dbb71Fw4YNsba2xsXFhbZt27JixYoc/crbMc6YMaPAn6FOp+PKlSvZ/cvb8QEkJCQwe/Zs/P39sbe3p0qVKrRu3ZqvvvqK9PT0HH3L4/EB3Lhxg2effRZvb28sLCyoWrUqEydO5Nq1a7n6lrljVKLEAMrJyUl169ZNeXp6KoPBkG/fjIwMFRAQoAA1evRotWDBAvXCCy8og8GgunbtqjIyMnL0P378uLKzs1NVqlRR7733npo3b57q1KmTAtTChQtL+9CUUkr95z//Uba2turxxx9Xn332mfrmm2/UsGHDFKBq1qyprl27Vq6PTymlLly4oNq3b6+mTZumPvvsM7Vw4UL11ltvqerVqytzc3O1ZcuWcn+Md3vxxReVnZ2dAtT48eNzrCuvxweozp07q+XLl+d6paenl/vjU0qp8PBwVa9ePeXk5KReeukltXDhQvXZZ5+pZ599Vr3//vvl+hhPnDiR58/u/fffV4Bq0aJFuT6+9PR01bZtW6XX69XYsWPVvHnz1Geffaa6du2qADVixIhyfXxKKRUZGalq1aqldDqdGjNmjJo3b576z3/+o+zs7JSPj4+6fv16mT5GCUYl6OLFi9lfBwQEFBiMFi1apAD1/PPP52ifO3euAtR3332Xo71z585Kp9OpQ4cOZbelp6er1q1bK0dHRxUdHV0yB1GAQ4cO5bmfN998UwHqlVdeyW4rj8dXkPDwcGUwGFS3bt2y28r7MR48eFAZDAb16aef5hmMyuvxAWrMmDH37Fdej08ppR566CHl4eGhgoODC+xXno/x39566y0FqHnz5mW3lcfj27p1qwLUyy+/nKM9MzNTtWrVSul0uuw6yuPxKaXUSy+9pAA1e/bsHO1//fWX0ul0atKkSdltZfEYJRiVknsFo6yE/O//sSUnJytbW1vVtWvX7LbLly8rIEdbluXLlytALVmypOSKL6ITJ04oQPXu3Tu7rSIdn1LaXzV2dnaqWbNm2W3l+RjT0tKUv7+/6tevX3Zt/w5G5fX4soJRamqqiouLy7dfeT2+vXv3KkB9+umnSintdzM+Pj7PvuX1GP8tIyNDVatWTdna2qrY2Njs9vJ4fGvXrlWA+r//+79c6/r27asMBoNKSkpSSpXP41NKqaZNmypARURE5Frn6+ur7OzsVHJyslKqbB6jjDEyAaUUhw8fpmrVqnh7e+dYZ2VlRYsWLTh06BDq9hRTf//9NwAdOnTIta2stqw+ppB1vd/d3R2oGMeXnp5OVFQU165d4+DBg4wcOZKEhAQee+wxoPwf40cffURQUBBffvllnuvL+/GtW7cOGxsbHBwcqFKlChMmTOD69evZ68vz8f32228A1KtXj2HDhmFtbY29vT1Vq1bl/fffJzMzEyjfx/hvmzZt4sqVKwwfPhwHBweg/B5fx44dsbGx4cMPP2TNmjWEhoZy4cIFPvjgA3777TfeeustrK2ty+3xAaSkpABgY2OTa52NjQ0JCQmcPn26zB6jBCMTuHXrFomJiVSvXj3P9dWrVycxMTF7QHN4eHh2e1597+7zoGVmZvL+++8DMHbsWKBiHN9ff/2Fm5sbXl5etG3blk2bNvHqq68yffp0oHwf47lz53jvvfd47733qFGjRp59yvPxtW7dmnfeeYd169axfPly+vTpw3fffUfbtm2zw1F5Pr7AwEAAxo8fT0hICAsXLmTZsmV4e3vz9ttvM2XKFKB8H+O/LViwAIBJkyZlt5XX4/Py8uKnn37C3t6e4cOH4+3tja+vLzNnzuTbb79lxowZQPk9PoBGjRoBsGPHjhztERERnD17FoDQ0NAye4wF3zYlSkXWSHtLS8s811tZWWX3c3FxKbC/hYUFOp0u39H7pW3q1Kns27ePyZMn89BDDwEV4/iaNm3K1q1bSU1N5fz586xcuZKkpCTS0tIwNzcvt8eolGLixIk0btyY559/Pt9+5fX4AA4ePJhjedSoUbRr145nnnmGmTNn8vXXX5fr44uPjwe0v7z37NmTXdPw4cNp1KgRCxcu5OWXX87+a708HuPdIiIi+P333/Hz86Nt27bZ7eX5Z+jm5oafnx/du3enV69eJCcns2zZsuzgN378+HJ9fC+99BIbN25kypQppKam0q5dO0JCQnj11Vezz2gmJSWV2WOUM0YmkPU/rNTU1DzXJycn5+hXUP/U1FSUUnmesixtb731Fl999RWDBg3KcUmmIhyfs7MzPXr04LHHHuOll15i69at/PzzzwwePPieNUPZPcb58+ezb98+vv32WwwGQ779yuvx5WfKlCm4ubllX4Yqz8dnbW0NwIgRI3J8QFhYWDBy5EiUUuzcubNcH+PdFi9eTEZGBhMnTszRXl6P79SpU3To0IEGDRrw7bffMmTIEEaPHs2WLVvo0KEDzz//PNevXy+3xwfQuXNnfvjhB/R6PY8//jg+Pj4EBARQvXr17GlBHBwcyuwxSjAyARcXF2xsbPI95XflyhVsbW1xdnYGCj5FmDW+J79TkaVlxowZzJo1i4EDB7J69eocczZVhOP7N2dnZ/r168fmzZsJDg4ul8cYGxvL66+/zrBhw6hSpQrBwcEEBwdn15SQkEBwcDAxMTHl8vjuxdvbmxs3bgDl+3c06/JnXg/ZzGq7detWuT7GLEopFi1ahJWVFaNHj86xrrwe39y5c0lJSWHo0KE52nU6HUOGDCE5OZkDBw6U2+PLMmTIEEJDQzl58iS7d+8mLCyMH3/8kaioKAAaNmxYZo9RgpEJ6HQ6WrVqxdWrVwkJCcmxLiUlhaNHj9KqVSt0Oh0Abdq0AWDfvn25tpXVltXnQZg5cyYzZ85k8ODBrFmzBnNz8xzry/vx5Sfrr5fo6OhyeYzR0dHExsayatUqatWqlf3q3LkzAD/88AO1atXik08+KZfHVxCj0UhQUBCenp5A+f4dbdeuHQBhYWG51oWGhgLg4eFRro8xy/bt2wkKCmLo0KE4OTnlWFdejy/rQz3rktLdsiZ3zMjIKLfHdzeDwYCfnx9dunShevXqpKamsmPHDurVq0e9evXK7jHe931tIk/3ul1/wYIFec7d8Nlnn+U5UVXHjh2VTqdThw8fzm7LmrvB3t5e3bp1q2QPIB8zZ85UgBo2bFiOyfL+rbwe392TVN7t8uXLysXFRTk6OmbfZlrejjExMVH99NNPuV7z589XgOrRo4f66aef1JkzZ8rl8SmV/89v1qxZClBTp07NbiuPx6eUUjExMcrJyUl5enqqmJiY7Pa4uDhVtWpVZW5urkJDQ5VS5fcYswwf/v/t3XtMk9cbB/BvK73BpDBBUSigRkXpFBRvTKXgZhEEXWSbgQCCATNjxBHdcJsDvPzhLaLRCeqkuIjINo1iVDRGRTPF29S56DTjoog3FKroUBzP7w/bjtcWfhorUnw+SWM457znnKdN7JP3nPf0cwJAJSUlFuttMT7jGT9ffPGFoPzp06c0aNAgEovFVFlZSUS2GV9rUlNTCQDl5eWZytpjjJwYWdHmzZtp4cKFtHDhQvL29iaxWGz6e+HChYK2z549o9GjRxMAiouLo40bN5pO+xw9erTZaZ9nzpwhBwcH6tKlCy1atIiys7NN1+fk5LRJfGvWrCEApFKpSKfTmZ1Mu2PHDpuOj4goJSWFBgwYQHPmzKE1a9bQ2rVraebMmeTo6EhisZh++uknm4/xRS2dY2SL8aWkpJBaraa0tDRat24drVixgkJDQwkA+fj40L1792w6PqO8vDwCQH379qWlS5fSsmXLyMfHhwDQ4sWLO0SMd+/eJalUSj4+Pi22scX4KisrycXFhQBQREQErVmzhpYuXUoDBw4kADRr1iybjs+oX79+9NVXX9H69espKyvLdF7RjBkzBO3aY4ycGFmR8YNv6fWihw8f0ty5c8nT05MkEgl5enrS3LlzWzys7dy5cxQeHk5KpZIUCgUNGzaMfv755zcdlkl8fHyr8Xl5eQna21p8RM9PpY2KiiJvb2+yt7cnqVRKXl5eFB0dTaWlpWbtbTHGF7WUGBHZXnw7d+4krVZL7u7uJJPJSKFQkFqtpu+++87iYY+2Fl9ze/bsoTFjxpCDg4NpLlu3bjVrZ6sxrlixosWDEJuzxfjKy8spMTGRVCoV2dnZkb29PQ0dOpTWr19PTU1Ngra2GB8RUVxcHPXq1Yvkcjk5OjpSUFAQFRYWWmzb3mIUERlOTmKMMcYYe8fx5mvGGGOMMQNOjBhjjDHGDDgxYowxxhgz4MSIMcYYY8yAEyPGGGOMMQNOjBhjjDHGDDgxYowxxhgz4MSIMcYYY8yAEyPGGGOMMQNOjBhj7B2l0WggEolMr4KCgtfuc8KECYI+dTrd60+UsTbEiRFjNqj5F8/LvPjL6dUcPnwYIpEIGRkZb3sqbSI9PR3p6elQq9WCcmPidPjwYbNrHj16BK1WC5FIBK1Wi/r6egBAdHQ00tPTMXHixLaYOmNWZ/e2J8AYe3Xp6elmZVlZWdDr9UhJSYGTk5Ogzs/Pr20mxmzSqyaANTU1CAsLw6lTpxATE4Pc3FxIJBIAzxMjANDpdNi5c6e1p8rYG8eJEWM2yNIXmU6ng16vx+zZs+Ht7d3mc2LvhoqKCmi1Wly5cgWpqalYvnw5RCLR254WY1bDS2mMvQNKS0sRFRUFNzc3SKVSqFQqTJ8+HdXV1WZtjcsnjY2NWLBgAXr37g25XI5+/fphw4YNpnZr166FWq2GQqGAh4cHMjIy0NTUJOiroqICIpEIU6dOxeXLlzFp0iS8//77cHBwwKhRo7B///4W57x161YEBwfD2dkZcrkc/fv3x6JFi/DkyROztiKRCBqNBtXV1UhISED37t3RqVMn0xLilStXkJaWhoCAALi6ukImk8HLywtJSUm4du2aoK+pU6ciODgYAJCZmSlYkjQuKWVkZLS4xNQ85hf7FYlEKCsrQ1ZWFj744AMoFApoNBpTm/v372PevHno378/FAoFlEolxo4da/F9evLkCVauXAl/f384OzvD3t4eKpUKEREROHDgQIvv6+u4cOECAgMDcfXqVSxduhQrVqzgpIh1OHzHiLEOLjc3F0lJSZDL5YiMjISHhweuXr2KjRs3oqioCCdOnICnp6fZdVOmTEFpaSnCwsIgkUjwyy+/IDk5GVKpFKdPn0Z+fj4mTJiAjz76CEVFRcjMzIRCocDXX39t1ld5eTlGjhwJtVqN6dOn4+bNm9i2bRvGjx+P/Px8fP7554L206ZNw6ZNm6BSqTB58mQolUqcOHEC8+fPx8GDB7F//37T0o3RvXv3MHLkSHTu3BlRUVEgInTt2hUAsH37dmRnZyM4OBiBgYGQSqW4ePEifvzxR+zatQtnzpyBh4cHAGDSpEkAgLy8PAQFBQkSF2vciZs1axaOHTuG8PBwhIWFoVOnTgCAyspKaDQaVFRUYMyYMRg/fjzq6+uxe/duhIaGIjs7G8nJyaZ+4uLiUFhYCLVajbi4OCgUClRXV+PYsWMoLi7Gxx9//Npzba6kpASRkZF4/Pgx8vLyEBsba9X+GWs3iDHWIXh5eREAKi8vN5X99ddfJJFIqE+fPlRdXS1of/DgQRKLxTRx4kRBeVBQEAGggIAAqq2tNZX//fffJJFISKlUkre3N1VVVZnq6urqyMXFhVxcXKixsdFUXl5eTgAIAM2ZM0cwzqlTp8jOzo6cnJxIr9ebynNzcwkARUVF0T///CO4Jj09nQDQypUrBeXGMWJjYwXjG1VVVVFDQ4NZ+Z49e0gsFtP06dMF5YcOHSIAlJ6ebnZN83kcOnTIrM4Yc3x8vKA8Pj6eAFCPHj2orKzM7LqgoCASiURUWFgoKK+traVBgwaRXC6nmzdvEtHz91skEtGQIUPo2bNnZn3V1NRYnLelMVv7GjDWp6SkkFwuJwcHB9q7d+9L9W38HHNzc1+qPWPtBS+lMdaBrVu3Do2NjcjKykL37t0FdSEhIYiMjERRUREePHhgdu2SJUsEm7h79eqFUaNGQa/XY/78+XB3dzfVKZVKREREoKamBjdu3DDrS6lU4vvvvxeUBQQEICYmBnV1ddixY4epfNWqVZBIJNiwYQPkcrngmvnz56NLly7YsmWL2RhSqRTLly+HnZ35jXB3d3fIZDKz8vHjx2PAgAGtLulZ29y5c9GzZ09B2fnz53HkyBFERUXh008/FdQ5OTkhMzMTDQ0N+PXXXwEAYrEYRASZTAax2Py/8S5dulh1zqtWrUJDQwOys7MRGhpq1b4Za294KY2xDuz48eMAnj9+fvLkSbP6O3fuoKmpCVevXsWQIUMEdS/+DQA9evT4v3VVVVXw8vIS1A0ePBidO3c2u0aj0SAvLw+///474uPj8fjxY5w/fx4uLi7IysqyGJNMJsPly5fNyr29vU1LZy8iImzZsgU6nQ7nz59HbW0t/v33X1O9VCq1eN2bMHz4cLMy4+dUV1dncWP93bt3AcAUd+fOnREREYGioiL4+/tj8uTJGDVqFIYPHw57e3urz1mr1aK4uBipqakYOHAgBg4caPUxGGsvODFirAO7d+8eAGDZsmWttjOeQdOcUqk0KzPejWmtrrGx0ayuW7duFsd1c3MDAOj1egBAbW0tiAh3795FZmZmq3NuqS9LUlNTTXfNtFot3N3doVAoADx/mq+ysvKVxnodluZp/JwOHDjQ6sbp5p/Ttm3bsGTJEuTn55vuxsnlcnz22WdYvnw5XF1drTbntLQ0aDQazJs3D8HBwSguLkZAQIDV+mesPeHEiLEOzJjA6PV6ODo6vrV53L5922L5rVu3APw3T+O//v7+OHv27CuN0dLTUXfu3MHq1auhVqvx22+/md252rp16yuNA8C0fPXs2TOzurq6uleepzHuVatWYdasWS81B4VCgYyMDGRkZOD69esoKSmBTqfD5s2bUVFRgSNHjrxUPy8rLS0NCoUCs2fPxtixY7F3714EBgZadQzG2gPeY8RYBzZixAgAwNGjR9/qPM6ePYuHDx+alRsfd/f39wcAvPfee/D19cWff/6J+/fvW2XssrIyNDU1Ydy4cWZJUVVVFcrKysyuMT4p1ny5rTlnZ2cAwPXr183qTp8+/cpzfN3PSaVSISYmBsXFxejTpw9KSkqs9v41l5KSgvXr16O+vh7jxo3DoUOHrD4GY28bJ0aMdWAzZ86ERCLBl19+iStXrpjVP336tE2SJr1ejwULFgjKTp8+jS1btkCpVOKTTz4xlaempuLp06dITEy0ePeltrb2le4mGR+xP3bsmCDRqa+vR1JSksW7PsbNy5YSH+C/fUK5ubmC669fv24W58sICAjA6NGjsX37dmzatMlimz/++AN37twB8HzPUWlpqVmbR48e4eHDh+jUqZPFTejWkJSUBJ1Oh4aGBoSHh2Pfvn1vZBzG3hZeSmOsA/Px8cGmTZuQmJgIX19fhIaGom/fvmhsbMS1a9dw9OhRuLq6WtzMbE1jxozBxo0bUVpaig8//NB0jlFTUxNycnIEy3yJiYk4c+YMfvjhB/Tu3RtarRaenp64f/8+ysvLUVJSgoSEBGRnZ7/U2G5ubpgyZQoKCgrg5+eHcePGQa/X48CBA5DL5fDz88O5c+cE1/Tr1w/u7u4oKCiARCKBp6cnRCIRYmNj4eXlhWHDhkGj0eDw4cMYNmwYQkJCcPv2bRQVFUGr1baYULUmPz8fISEhmDZtGlavXo3hw4fDyckJVVVVuHDhAi5evIjjx4+ja9euuHHjBkaMGIH+/ftj8ODBUKlUePDgAXbv3o1bt25h5syZb3TpNDY2FnK5HDExMZg4cSIKCwv5t9FYx/GWjwtgjFmJpXOMjC5cuEDx8fHk6elJUqmUnJ2dydfXl5KTk+ngwYOCtq2dbWM8i8fSGJbO9ml+ps+lS5coMjKSnJycSKFQUGBgIO3bt6/FeIqKiig8PJxcXV1JIpFQt27daOjQofTtt9/SpUuXBG0BUFBQUIt9PXr0iL755hvq3bs3yWQy8vDwoBkzZlBNTU2L8Z48eZJCQkLI0dGRRCKRWWx1dXWUnJxMrq6uJJVKydfXl3Jycv7vOUaW3jujBw8e0OLFi2nw4MHk4OBAcrmcvL29KSwsjHJycqi+vp6Inp9tlJmZScHBwdSjRw+SSqXk5uZGQUFBlJ+fT01NTS2O0dzLnmNk6bwmIqJdu3aRTCYjOzs7KigoENTxOUbMVomIiN5KRsYY6/AqKirQs2dPxMfHm36eg7UfGo0GR44cwZv4GtDpdEhISEBubq7Zz6Mw1p7xHiPGGHvHGX8LrqCg4LX7mjBhAkQiERISEqwwM8baHu8xYoyxd9TUqVMFvwWnVqtfu8/o6GjBGUd+fn6v3SdjbYkTI8YYe0e9iSWu6Ohoq/fJWFviPUaMMcYYYwa8x4gxxhhjzIATI8YYY4wxA06MGGOMMcYMODFijDHGGDPgxIgxxhhjzIATI8YYY4wxA06MGGOMMcYMODFijDHGGDPgxIgxxhhjzOB/1X4lj1McxSgAAAAASUVORK5CYII=\n",
+      "text/plain": [
+       "<Figure size 640x480 with 1 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "F_md_nvt, fine_temperatures = get_ah_F(U_md_nvt, temperatures=temperatures)\n",
+    "plt.title('NVT anharmonic free energy')\n",
+    "plt.xlabel('Temperatures [K]')\n",
+    "plt.ylabel('$F_{\\mathrm{ah}}$ [meV]')\n",
+    "plt.plot(fine_temperatures, F_md_nvt, label='MD')\n",
+    "# plt.plot(fine_temperatures, F_mf, label='mf')\n",
+    "# plt.plot(fine_temperatures, F_mfc, label='mfc')\n",
+    "plt.plot(fine_temperatures, F_mfcv, label='mfc-lc-v')\n",
+    "plt.plot(fine_temperatures, F_mfcv_ps, label='mfc-lc-v-ps')\n",
+    "plt.legend()\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "98439c5b",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3.8 (XPython)",
+   "language": "python",
+   "name": "xpython"
+  },
+  "language_info": {
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "version": "3.8.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

From 7b6a52418e8b9721d6f2f07d1f0c992dab232083 Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 13:46:56 +0100
Subject: [PATCH 426/434] rename

---
 .../mean_field/{morse_mf_al_nvt.ipynb => morse_al_mf_nvt.ipynb}   | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename pyiron_contrib/atomistics/mean_field/{morse_mf_al_nvt.ipynb => morse_al_mf_nvt.ipynb} (100%)

diff --git a/pyiron_contrib/atomistics/mean_field/morse_mf_al_nvt.ipynb b/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
similarity index 100%
rename from pyiron_contrib/atomistics/mean_field/morse_mf_al_nvt.ipynb
rename to pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb

From 5cddc36650b9dc4065f6ebaf0d83f51de30eebc7 Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 14:46:23 +0100
Subject: [PATCH 427/434] fix incorrect formula

---
 pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb b/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
index 0a47c5ba5..a2a7d8474 100644
--- a/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
+++ b/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
@@ -305,7 +305,7 @@
     "md_ba_jobs = []\n",
     "for (temp, temp_jobs) in zip(temperatures, md_jobs_nvt):\n",
     "    md_job = temp_jobs[0]\n",
-    "    md_ba = pr.create_job(MDBondAnalysis, 'md_ba_' + str(temp).replace('.','_'), delete_existing_job=True)\n",
+    "    md_ba = pr.create_job(MDBondAnalysis, 'md_ba_nvt' + str(temp).replace('.','_'), delete_existing_job=True)\n",
     "    md_ba.input.structure = structure.copy()\n",
     "    md_ba.input.n_shells = 1\n",
     "    md_ba.input.md_job = md_job.copy()\n",
@@ -654,7 +654,7 @@
     }
    ],
    "source": [
-    "# collect effective temperatures and pseudo-strains for each temperature using the new approach\n",
+    "# collect effective temperatures and pseudo strains for each temperature using the new approach\n",
     "eff_parameters = np.array([find_eff_strain_and_T(b_xyz, t) for b_xyz, t in zip(b_grids, temperatures)]).T\n",
     "eff_temperatures_new, pseudo_strains = eff_parameters"
    ]

From 124d35ffa2ce19914b156ff1477db4d5ed9ace1f Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 15:14:34 +0100
Subject: [PATCH 428/434] add npt notebook

---
 .../mean_field/morse_al_mf_npt.ipynb          | 810 ++++++++++++++++++
 .../mean_field/morse_al_mf_nvt.ipynb          |  16 +-
 2 files changed, 818 insertions(+), 8 deletions(-)
 create mode 100644 pyiron_contrib/atomistics/mean_field/morse_al_mf_npt.ipynb

diff --git a/pyiron_contrib/atomistics/mean_field/morse_al_mf_npt.ipynb b/pyiron_contrib/atomistics/mean_field/morse_al_mf_npt.ipynb
new file mode 100644
index 000000000..42a7b2a66
--- /dev/null
+++ b/pyiron_contrib/atomistics/mean_field/morse_al_mf_npt.ipynb
@@ -0,0 +1,810 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "id": "04ace7b5",
+   "metadata": {},
+   "source": [
+    "# Bond lattice mean-field model for a Morse potential - NPT"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "08515601",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:56.592869Z",
+     "start_time": "2022-12-01T14:00:45.158875Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/cmmc/u/system/SLES12/soft/pyiron/dev/anaconda3/lib/python3.8/site-packages/pkg_resources/__init__.py:123: PkgResourcesDeprecationWarning: NOT-A-GIT-REPOSITORY is an invalid version and will not be supported in a future release\n",
+      "  warnings.warn(\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "02121f83981e414f9383b12ac4b67452",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": []
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "from pyiron_atomistics import Project\n",
+    "\n",
+    "from scipy.interpolate import UnivariateSpline, CubicSpline\n",
+    "from scipy.optimize import root_scalar, root\n",
+    "from scipy.integrate import cumtrapz\n",
+    "\n",
+    "import numpy as np\n",
+    "import matplotlib.pyplot as plt\n",
+    "import pandas as pd\n",
+    "from matplotlib import gridspec\n",
+    "\n",
+    "from scipy.constants import physical_constants\n",
+    "KB = physical_constants['Boltzmann constant in eV/K'][0]\n",
+    "\n",
+    "from pyiron_contrib.atomistics.mean_field.core.bond_analysis import StaticBondAnalysis, MDBondAnalysis\n",
+    "\n",
+    "import seaborn as sns\n",
+    "sns.set_context('paper', font_scale=1.5, rc={\"lines.linewidth\": 2})"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "c9c25b36",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:56.599018Z",
+     "start_time": "2022-12-01T14:00:56.593240Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "alpha = 1.5\n",
+    "pr = Project('morse_al/mfm')\n",
+    "pr_md_npt = Project('morse_al/md_runs_npt/alpha_' + str(alpha).replace('.', '_'))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "d1e84e27",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:56.604967Z",
+     "start_time": "2022-12-01T14:00:56.599265Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# potential functions\n",
+    "D = 0.1\n",
+    "a_0 = 2.856\n",
+    "kappa = 0.\n",
+    "\n",
+    "# for lammps\n",
+    "def md_morse(D=D, alpha=alpha, r_0=a_0, b=1):\n",
+    "    config = 'atom_style bond\\nbond_style morse\\n'\n",
+    "    for i in range(b):\n",
+    "        vals = (i+1, D, alpha, a_0)\n",
+    "        config += 'bond_coeff %d %.7f %.7f %.7f\\n'%(vals)\n",
+    "    return pd.DataFrame({'Name': ['Morse'],\n",
+    "                         'Filename': [[]],                             \n",
+    "                         'Model'   : ['Morse'], \n",
+    "                         'Species' : [['Al']], \n",
+    "                         'Config'  : [[config]]})\n",
+    "\n",
+    "# longitudinal_potential\n",
+    "def morse(r, D=D, alpha=alpha, a_0=a_0):\n",
+    "    return D*(1.0+np.exp(-2.0*alpha*(r-a_0)) - 2.0*np.exp(-alpha*(r-a_0)))\n",
+    "\n",
+    "def dmorse(r, D=D, alpha=alpha, a_0=a_0):\n",
+    "    return -2.0*alpha*D*(np.exp(-2.0*alpha*(r-a_0)) - np.exp(-alpha*(r-a_0)))\n",
+    "\n",
+    "# harmonic potential\n",
+    "def harm(r, kappa=kappa):\n",
+    "    return D*alpha*alpha*kappa*(r**2)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "f1997bca",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:56.611207Z",
+     "start_time": "2022-12-01T14:00:56.605188Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# structure\n",
+    "element = 'Al'\n",
+    "potential = md_morse()\n",
+    "supercell = 4\n",
+    "n_atoms = 4*supercell**3\n",
+    "temperatures = np.linspace(100, 700, 7)\n",
+    "pressure = 0.0001  # in GPa\n",
+    "samples = 5"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "ddf9c025",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:58.340952Z",
+     "start_time": "2022-12-01T14:00:56.611440Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job zero was saved and received the ID: 18414826\n"
+     ]
+    }
+   ],
+   "source": [
+    "# minimize structure\n",
+    "zero = pr.create.job.Lammps('zero', delete_existing_job=True)\n",
+    "zero.structure = pr.create.structure.bulk(element, cubic=True).repeat(supercell)\n",
+    "zero.potential = potential\n",
+    "zero.calc_minimize(pressure=pressure)\n",
+    "zero.run()\n",
+    "structure = zero.get_structure()\n",
+    "a_0 = (structure.cell/supercell/np.sqrt(2))[0][0]\n",
+    "U_0 = zero.output.energy_pot[-1]/n_atoms"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "id": "8d6b917f",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:58.940776Z",
+     "start_time": "2022-12-01T14:00:58.344052Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job stat_ba was saved and received the ID: 18414827\n"
+     ]
+    }
+   ],
+   "source": [
+    "# analyze bonds and get rotations and displacement matrix\n",
+    "stat_ba = pr.create_job(StaticBondAnalysis, 'stat_ba', delete_existing_job=True)\n",
+    "stat_ba.input.structure = structure.copy()\n",
+    "stat_ba.input.n_shells = 1\n",
+    "stat_ba.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "id": "6749c0f7",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:00:58.943521Z",
+     "start_time": "2022-12-01T14:00:58.941040Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# normalized displacement vectors along which to displace our atom\n",
+    "disp_matrix = np.array(stat_ba.output.per_shell_transformation_matrices[0][0])\n",
+    "# these are also the normalized long, t1 and t2 vectors\n",
+    "long_hat, t1_hat, t2_hat = disp_matrix\n",
+    "# rotations\n",
+    "rotations = stat_ba.output.per_shell_0K_rotations[0]\n",
+    "# a_xyz\n",
+    "a_xyz = long_hat*a_0"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "id": "e3de985e",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:05.230492Z",
+     "start_time": "2022-12-01T14:00:58.943784Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# load the nvt jobs from the md runs\n",
+    "md_jobs_npt = []\n",
+    "for i in range(len(temperatures)):\n",
+    "    temp_jobs = []\n",
+    "    for j in range(samples):\n",
+    "        temp_jobs.append(pr_md_npt.load('nve_temp_' + str(i) + '_sample_' + str(j)))\n",
+    "    md_jobs_npt.append(temp_jobs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "id": "32ad89bd",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:06.654001Z",
+     "start_time": "2022-12-01T14:01:05.230854Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# extract mean anharmonic internal energy from the md run\n",
+    "def get_md_ah_U(temp_jobs, temperature, snapshots=200):\n",
+    "    ah_U_pa = []\n",
+    "    for job in temp_jobs:\n",
+    "        if job.status == 'finished':\n",
+    "            U_pa = np.mean(job['output/generic/energy_pot'][snapshots:])/n_atoms - U_0\n",
+    "            T_virial = np.mean(job['output/generic/temperature'][snapshots:])\n",
+    "            ah_U_pa.append(U_pa - 1.5*KB*T_virial)\n",
+    "    return np.mean(ah_U_pa)*1000, np.std(ah_U_pa)/np.sqrt(len(temp_jobs))*1000  # in meV\n",
+    "\n",
+    "U_md_npt = []\n",
+    "U_md_npt_err = []\n",
+    "for (temp_jobs, temp) in zip(md_jobs_npt, temperatures):\n",
+    "    ah_U_pa, ah_U_pa_err = get_md_ah_U(temp_jobs, temp)\n",
+    "    U_md_npt.append(ah_U_pa)\n",
+    "    U_md_npt_err.append(ah_U_pa_err)\n",
+    "U_md_npt = np.array(U_md_npt)\n",
+    "U_md_npt_err = np.array(U_md_npt_err)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "id": "d2509a66",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:32.652213Z",
+     "start_time": "2022-12-01T14:01:06.654383Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job md_ba_npt_100_0 was saved and received the ID: 18414828\n",
+      "The job md_ba_npt_200_0 was saved and received the ID: 18414829\n",
+      "The job md_ba_npt_300_0 was saved and received the ID: 18414830\n",
+      "The job md_ba_npt_400_0 was saved and received the ID: 18414831\n",
+      "The job md_ba_npt_500_0 was saved and received the ID: 18414832\n",
+      "The job md_ba_npt_600_0 was saved and received the ID: 18414833\n",
+      "The job md_ba_npt_700_0 was saved and received the ID: 18414834\n"
+     ]
+    }
+   ],
+   "source": [
+    "# analyze MD bonds for the highest temperature\n",
+    "md_ba_jobs = []\n",
+    "for (temp, temp_jobs) in zip(temperatures, md_jobs_npt):\n",
+    "    md_job = temp_jobs[0]\n",
+    "    md_ba = pr.create_job(MDBondAnalysis, 'md_ba_npt_' + str(temp).replace('.','_'), delete_existing_job=True)\n",
+    "    md_ba.input.structure = structure.copy()\n",
+    "    md_ba.input.n_shells = 1\n",
+    "    md_ba.input.md_job = md_job.copy()\n",
+    "    md_ba.input.thermalize_snapshots = 200\n",
+    "    md_ba.run()\n",
+    "    md_ba_jobs.append(md_ba)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "id": "7526d922",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:32.655085Z",
+     "start_time": "2022-12-01T14:01:32.652526Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# bond arrangement functions\n",
+    "\n",
+    "# for 1d\n",
+    "def get_b_array(long_samples, t1_samples, t2_samples):\n",
+    "    b_array = np.outer(long_samples, long_hat) + np.outer(t1_samples, t1_hat) +  np.outer(t2_samples, t2_hat)\n",
+    "    return b_array\n",
+    "\n",
+    "# for 3d\n",
+    "def get_sample_mesh(long_samples, t1_samples, t2_samples):\n",
+    "    long_mesh, t1_mesh, t2_mesh = np.meshgrid(long_samples, t1_samples, t2_samples, indexing='ij')\n",
+    "    return long_mesh, t1_mesh, t2_mesh\n",
+    "\n",
+    "def get_b_grid(long_mesh, t1_mesh, t2_mesh):\n",
+    "    b_grid = np.tensordot(long_mesh, long_hat, axes=0) + np.tensordot(t1_mesh, t1_hat, axes=0) + \\\n",
+    "             np.tensordot(t2_mesh, t2_hat, axes=0)\n",
+    "    return b_grid"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "id": "bf701729",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:38.369951Z",
+     "start_time": "2022-12-01T14:01:32.655290Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# create bond vectors from the MD bond distribution (so a seperate one for each temperature)\n",
+    "n_bins = 51\n",
+    "long_meshs, t1_meshs, t2_meshs = [], [], []\n",
+    "for c in range(len(temperatures)):\n",
+    "    md_rho, md_bins = md_ba_jobs[c].get_3d_histogram_long_t1_t2(n_bins=n_bins, shell=0)\n",
+    "    long_meshs.append(md_bins[0])\n",
+    "    t1_meshs.append(md_bins[1])\n",
+    "    t2_meshs.append(md_bins[2])\n",
+    "    \n",
+    "# since our rotations are done in the xyz coordinate system, we convert them to xyz\n",
+    "b_grids = []\n",
+    "for c in range(len(temperatures)):\n",
+    "    b_grids.append(get_b_grid(long_meshs[c], t1_meshs[c], t2_meshs[c]))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "id": "07c0556b",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:38.371231Z",
+     "start_time": "2022-12-01T14:01:38.370259Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# # create custom meshs\n",
+    "# n_bins = 51\n",
+    "# long_samples = np.linspace(1.8, 4.5, n_bins)\n",
+    "# t1_samples = np.linspace(-1.5, 1.5, n_bins)\n",
+    "# t2_samples = t1_samples.copy()\n",
+    "# long_mesh, t1_mesh, t2_mesh = get_sample_mesh(long_samples, t1_samples, t2_samples)\n",
+    "# b_grids = [get_b_grid(long_mesh, t1_mesh, t2_mesh)]*len(temperatures)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "id": "005004e3",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:01:38.400058Z",
+     "start_time": "2022-12-01T14:01:38.371583Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# single bonding potential\n",
+    "def V_1(b_xyz):\n",
+    "    r = np.linalg.norm(b_xyz, axis=-1)\n",
+    "    return morse(r)\n",
+    "\n",
+    "# single bonding potential gradient\n",
+    "def dV_1(b_xyz):\n",
+    "    V = V_1(b_xyz=b_xyz)\n",
+    "    long_samples = np.dot(b_xyz, long_hat)[:, 0, 0]\n",
+    "    t1_samples = np.dot(b_xyz, t1_hat)[0, :, 0]\n",
+    "    t2_samples = np.dot(b_xyz, t2_hat)[0, 0, :]\n",
+    "    return np.gradient(V, long_samples, t1_samples, t2_samples, edge_order=2)\n",
+    "\n",
+    "# each mean field component\n",
+    "def V_mf_component(b_xyz, rotation, a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    here, a_s=the 'global' strain and a_ex=the 'pseudo' strain, which is equal to the 'global' strain at P=0 for \n",
+    "    a given temperature. Once a_ex is established for a temperature, it remains the same for that temperature for \n",
+    "    all new 'global' strains that we would like our model to predict free energies for.\n",
+    "    \"\"\"\n",
+    "    return V_1((b_xyz-a_xyz*a_s*a_ex)@rotation.T+a_xyz*a_s*a_ex)\n",
+    "\n",
+    "# mean field potential\n",
+    "def V_mf(b_xyz, a_s=1., a_ex=1.):\n",
+    "    vmf = V_1(b_xyz)/2\n",
+    "    for rot in rotations[1:]:\n",
+    "        vmf += V_mf_component(b_xyz=b_xyz, rotation=rot, a_s=a_s, a_ex=a_ex)/2\n",
+    "    return vmf\n",
+    "\n",
+    "# mean field correlated potential\n",
+    "def V_mfc(b_xyz, a_s=1., a_ex=1.):\n",
+    "    vmfc = V_mf_component(b_xyz=b_xyz, rotation=rotations[0], a_s=a_s, a_ex=a_ex)\n",
+    "    for i, rot in enumerate(rotations):\n",
+    "        if i not in [0, 1]:\n",
+    "            vmfc += V_mf_component(b_xyz=b_xyz, rotation=rot, a_s=a_s, a_ex=a_ex)/2\n",
+    "    return vmfc\n",
+    "\n",
+    "# # linear correction function 1-d\n",
+    "# def find_linear_correction(temperature=100., a_s=1., a_ex=1., nstep=10000, minr=0.1, maxr=5.):\n",
+    "#     r = np.linspace(minr, maxr, nstep, endpoint=True)\n",
+    "#     r_array = get_b_array(r, np.zeros(nstep), np.zeros(nstep))\n",
+    "#     V = V_mfc(b_xyz=r_array, a_s=a_s, a_ex=a_ex)\n",
+    "#     V -= V.min()\n",
+    "#     sel = V/temperature/KB<200.0 \n",
+    "#     r, V = r[sel], V[sel]\n",
+    "#     aa = a_s*a_0\n",
+    "#     def f(m):\n",
+    "#         rho = brho * np.exp(-m*(r-aa)/temperature/KB)\n",
+    "#         res = np.abs(np.log((rho*r).sum()/rho.sum()/aa)).sum()\n",
+    "#         return res\n",
+    "#     brho = np.exp(-(V-V.min())/temperature/KB)\n",
+    "#     solver = root_scalar(f, x0=0.0, x1=0.01, rtol=1e-8)\n",
+    "#     return solver.root\n",
+    "\n",
+    "# linear correction function\n",
+    "def find_linear_correction(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    since the 1-d linear correction was not correctly setting <b>=a (bug in the code?) I use the 3d bond vectors\n",
+    "    to find the linear correction. This works.\n",
+    "    \"\"\"\n",
+    "    V = V_mfc(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)\n",
+    "    V -= V.min()\n",
+    "    long_mesh = np.dot(b_xyz, long_hat)\n",
+    "    sel = V/temperature/KB<200.0 \n",
+    "    long_mesh, V = long_mesh[sel], V[sel]\n",
+    "    aa = a_s*a_0\n",
+    "    def f(m):\n",
+    "        rho = brho*np.exp(-m*(long_mesh-aa)/temperature/KB)\n",
+    "        res = np.abs(np.log((rho*long_mesh).sum()/rho.sum()/aa)).sum()\n",
+    "        return res\n",
+    "    brho = np.exp(-(V-V.min())/temperature/KB)\n",
+    "    solver = root_scalar(f, x0=0.0, x1=0.01, rtol=1e-8)\n",
+    "    return solver.root\n",
+    "\n",
+    "# mean field correlated potential with linear correction term\n",
+    "def V_mfc_lc(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    lm = find_linear_correction(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    # NOTE here that the additional local strain is NOT considered here, as this will make the model predict\n",
+    "    # the correction term at that strain, thus violating <b>=a.\n",
+    "    lc = lm*(np.dot(b_xyz, long_hat)-a_0*a_s)\n",
+    "    vmfclc = V_mfc(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)+lc\n",
+    "    return vmfclc\n",
+    "\n",
+    "# helper method to find virial quantities\n",
+    "def virial_helper(b_xyz, a_s=1., a_ex=1., pressure=False):\n",
+    "    dV = np.array(dV_1(b_xyz))\n",
+    "    if not pressure:\n",
+    "        db_dV = (np.dot(b_xyz, long_hat)-a_0*a_s)*dV[0] + np.dot(b_xyz, t1_hat)*dV[1] + np.dot(b_xyz, t2_hat)*dV[2]\n",
+    "    else:\n",
+    "        db_dV = a_0*a_s*dV[0] # + np.dot(b_xyz, t1_hat)*dV[1] + np.dot(b_xyz, t2_hat)*dV[2]\n",
+    "    return db_dV\n",
+    "\n",
+    "# bonding density function\n",
+    "def get_rho(v, temperature=100.):\n",
+    "    rho = np.exp(-(v-v.min())/KB/ temperature)\n",
+    "    return rho/rho.sum()\n",
+    "\n",
+    "# virial temperature\n",
+    "def find_virial_T(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    db_dV = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex)\n",
+    "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
+    "    return 2./KB*(rho*db_dV).sum()\n",
+    "\n",
+    "# virial pressure\n",
+    "def find_virial_P(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    db_dV = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex, pressure=True)\n",
+    "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
+    "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2)*supercell)**3)\n",
+    "    return N_by_V*(KB*temperature+4.*((rho*db_dV).sum()))\n",
+    "\n",
+    "# 2 virials, 1 method\n",
+    "def find_virial(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    Find both the virial temperature and pressure in the same method.\n",
+    "    \"\"\"\n",
+    "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
+    "    db_dV_T = virial_helper(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)\n",
+    "    virial_T = 2./KB*(rho*db_dV_T).sum()\n",
+    "    db_dV_P = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex, pressure=True)\n",
+    "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2)*supercell)**3)\n",
+    "    virial_P = N_by_V*(KB*temperature+4.*((rho*db_dV_P).sum()))\n",
+    "    return virial_T, virial_P\n",
+    "\n",
+    "# effective temperature\n",
+    "def find_eff_T(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
+    "    print(\"Initial temperature: {}\".format(temperature))\n",
+    "    def dvirialE(eff_temperature):\n",
+    "        res = find_virial_T(b_xyz=b_xyz, temperature=eff_temperature, a_s=a_s, a_ex=a_ex)\n",
+    "        return res/(temperature+1e-20)-1.\n",
+    "    solver = root_scalar(dvirialE, x0=temperature, x1=temperature+10, rtol=1e-8)\n",
+    "    print(\"Effective temperature: {}\".format(solver.root))\n",
+    "    return solver.root\n",
+    "    \n",
+    "# effective temperature + strain\n",
+    "def find_eff_strain_and_T(b_xyz, temperature=100., pressure=1e-10, a_s=1., a_ex=1.):\n",
+    "    \"\"\"\n",
+    "    Optimize both the effective temperature and strain corresponding to a given pressure. Presently, I use this\n",
+    "    method to set my pressure to 0 to obtain a_ex.\n",
+    "    \"\"\"\n",
+    "    def dvirialPT(arg):\n",
+    "        res_T, res_P = find_virial(b_xyz=b_xyz, temperature=arg[0], a_s=arg[1], a_ex=arg[1])\n",
+    "        return [res_T/(temperature+1e-20)-1., res_P/(pressure+1e-20)-1.]\n",
+    "    solver = root(dvirialPT, x0=(temperature, a_s), tol=1e-8)\n",
+    "    print('Effective temperature: {}\\nGlobal strain: {}'.format(solver.x[0], solver.x[1]))\n",
+    "    return solver.x\n",
+    "\n",
+    "# strain_at_pressure\n",
+    "def find_strain_at_pressure(b_xyz, temperature=100., pressure=1e-20, a_ex=1., a_s=1.):\n",
+    "    \"\"\"\n",
+    "    seperate method to find the strain at an input pressure.\n",
+    "    \"\"\"\n",
+    "    def f(a_s):\n",
+    "        res = find_virial_P(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
+    "        return res/(pressure+1e-20)-1.\n",
+    "    solver = root_scalar(f, x0=a_ex*0.99, x1=a_ex*1.01, rtol=1e-8)\n",
+    "    return solver.root\n",
+    "\n",
+    "# get ah U's using this function...\n",
+    "def get_ah_U(rhos, temperatures=temperatures):\n",
+    "    return np.array([(6*(((V_1(b_grids[i]) - V_1(a_xyz))*rho).sum()) - 1.5*KB*t)*1000 \n",
+    "                           for i, (rho, t) in enumerate(zip(rhos, temperatures))])\n",
+    "\n",
+    "# get ah F's using this function...\n",
+    "def get_ah_F(ah_Us, temperatures=temperatures, n_fine=10000):\n",
+    "    fine_temperatures = np.linspace(temperatures[0], temperatures[-1], n_fine, endpoint=True)\n",
+    "    ah_U_eqn = UnivariateSpline(x=temperatures, y=ah_Us, k=3, s=0)\n",
+    "    return -cumtrapz(ah_U_eqn(fine_temperatures), 1/fine_temperatures)*fine_temperatures[1:], fine_temperatures[1:]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "id": "73c19a10",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:00.779305Z",
+     "start_time": "2022-12-01T14:01:38.400351Z"
+    }
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Effective temperature: 99.79150421106391\n",
+      "Global strain: 1.0062102234640375\n",
+      "Effective temperature: 198.94728796409652\n",
+      "Global strain: 1.0128133122669747\n",
+      "Effective temperature: 297.1438676690236\n",
+      "Global strain: 1.019980475171334\n",
+      "Effective temperature: 393.255183143703\n",
+      "Global strain: 1.0279369695867742\n",
+      "Effective temperature: 486.51875395186016\n",
+      "Global strain: 1.0368166845435047\n",
+      "Effective temperature: 574.8254791620155\n",
+      "Global strain: 1.0472475401673842\n",
+      "Effective temperature: 654.1924151591791\n",
+      "Global strain: 1.060014706701452\n"
+     ]
+    }
+   ],
+   "source": [
+    "# collect effective temperatures and pseudo strains for each temperature using the new approach\n",
+    "eff_parameters = np.array([find_eff_strain_and_T(b_xyz, t, pressure) for b_xyz, t in zip(b_grids, temperatures)]).T\n",
+    "eff_temperatures_new, pseudo_strains = eff_parameters"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
+   "id": "907a0496",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:10.696215Z",
+     "start_time": "2022-12-01T14:02:00.779673Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# collect global strains for the given pressure using the pseudo strains and effective temperatures\n",
+    "global_strains = np.array([find_strain_at_pressure(b_grid, temp, pressure, a_ex) \n",
+    "                           for temp, b_grid, a_ex in zip(eff_temperatures_new, b_grids, pseudo_strains)])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "id": "682ce597-dbc6-427d-8a5f-8f45bc31532e",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:12.233623Z",
+     "start_time": "2022-12-01T14:02:10.696580Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# ah_Us and ah_Fs\n",
+    "\n",
+    "# fixed pressure = global strain and pseudo strain\n",
+    "vmfcv_ps = []\n",
+    "mfcv_ps_rhos = []\n",
+    "for i, (eff_temp, s, ex) in enumerate(zip(eff_temperatures_new, global_strains, pseudo_strains)):\n",
+    "    v = V_mfc_lc(b_grids[i], a_s=s, a_ex=ex, temperature=eff_temp)\n",
+    "    vmfcv_ps.append(v)\n",
+    "    mfcv_ps_rhos.append(get_rho(v, eff_temp))\n",
+    "U_mfcv_ps = get_ah_U(mfcv_ps_rhos, temperatures=temperatures)\n",
+    "F_mfcv_ps, fine_temperatures = get_ah_F(U_mfcv_ps, temperatures=temperatures)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 18,
+   "id": "4736e364-ec0a-4750-bef4-fab3fcd555f3",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:12.568072Z",
+     "start_time": "2022-12-01T14:02:12.233929Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 640x480 with 1 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.title('NPT anharmonic internal energy')\n",
+    "plt.xlabel('Temperatures [K]')\n",
+    "plt.ylabel('$U_{\\mathrm{ah}}$ [meV]')\n",
+    "plt.plot(temperatures, U_md_npt, label='MD')\n",
+    "plt.fill_between(temperatures, U_md_npt-U_md_npt_err, U_md_npt+U_md_npt_err, alpha=0.5)\n",
+    "plt.plot(temperatures, U_mfcv_ps, label='mfc-lc-v-ps')\n",
+    "plt.legend()\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 19,
+   "id": "ebcb8647-fabb-4ee4-953b-ef4ae24ab553",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:12.753524Z",
+     "start_time": "2022-12-01T14:02:12.568250Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 640x480 with 1 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "F_md_nvt, fine_temperatures = get_ah_F(U_md_npt, temperatures=temperatures)\n",
+    "plt.title('NPT anharmonic free energy')\n",
+    "plt.xlabel('Temperatures [K]')\n",
+    "plt.ylabel('$F_{\\mathrm{ah}}$ [meV]')\n",
+    "plt.plot(fine_temperatures, F_md_nvt, label='MD')\n",
+    "plt.plot(fine_temperatures, F_mfcv_ps, label='mfc-lc-v-ps')\n",
+    "plt.legend()\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 20,
+   "id": "98439c5b",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:12.900513Z",
+     "start_time": "2022-12-01T14:02:12.753701Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# load npt runs to get npt volume\n",
+    "md_jobs = []\n",
+    "for i in range(len(temperatures)):\n",
+    "    temp_jobs = []\n",
+    "    for j in range(samples):\n",
+    "        temp_jobs.append(pr_md_npt.inspect('npt_temp_' + str(i) + '_sample_' + str(j)))\n",
+    "    md_jobs.append(temp_jobs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 21,
+   "id": "80e028c4",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:12.944675Z",
+     "start_time": "2022-12-01T14:02:12.900684Z"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "volumes = np.array([np.mean([md_jobs[i][j]['output/generic/volume'][200:] for j in range(samples)])\n",
+    "                    for i, _ in enumerate(temperatures)])\n",
+    "lattice_a = np.cbrt(volumes)/4"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 22,
+   "id": "a586d484",
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2022-12-01T14:02:13.112232Z",
+     "start_time": "2022-12-01T14:02:12.944979Z"
+    }
+   },
+   "outputs": [
+    {
+     "data": {
+      "image/png": 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\n",
+      "text/plain": [
+       "<Figure size 640x480 with 1 Axes>"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "plt.title('Lattice expansion')\n",
+    "plt.xlabel('Temperatures [K]')\n",
+    "plt.ylabel('$a [\\mathrm{\\AA}]$')\n",
+    "plt.plot(temperatures, lattice_a, label='MD')\n",
+    "plt.plot(temperatures, global_strains*a_0*np.sqrt(2), label='mfc-lc-v-ps')\n",
+    "plt.legend()\n",
+    "plt.show()"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3.8 (XPython)",
+   "language": "python",
+   "name": "xpython"
+  },
+  "language_info": {
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "version": "3.8.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}
diff --git a/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb b/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
index a2a7d8474..a35849cd3 100644
--- a/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
+++ b/pyiron_contrib/atomistics/mean_field/morse_al_mf_nvt.ipynb
@@ -513,8 +513,8 @@
     "    db_dV = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex, pressure=True)\n",
     "    vmfclc = V_mfc_lc(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
     "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
-    "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2))**3*supercell)\n",
-    "    return N_by_V*(KB*temperature+4.*((db_dV).sum()))\n",
+    "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2)*supercell)**3)\n",
+    "    return N_by_V*(KB*temperature+4.*((rho*db_dV).sum()))\n",
     "\n",
     "# 2 virials, 1 method\n",
     "def find_virial(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
@@ -525,13 +525,13 @@
     "    rho = get_rho(v=vmfclc, temperature=temperature)\n",
     "    db_dV_T = virial_helper(b_xyz=b_xyz, a_s=a_s, a_ex=a_ex)\n",
     "    virial_T = 2./KB*(rho*db_dV_T).sum()\n",
-    "    db_dV_P = virial_helper(b_xyz, a_s=a_s, pressure=True)\n",
+    "    db_dV_P = virial_helper(b_xyz, a_s=a_s, a_ex=a_ex, pressure=True)\n",
     "    N_by_V = n_atoms/((a_0*a_s*np.sqrt(2)*supercell)**3)\n",
     "    virial_P = N_by_V*(KB*temperature+4.*((rho*db_dV_P).sum()))\n",
     "    return virial_T, virial_P\n",
     "\n",
     "# effective temperature\n",
-    "def find_eff_T(b_xyz, temperature=100., a_s=1., a_ex=1., rotations=rotations):\n",
+    "def find_eff_T(b_xyz, temperature=100., a_s=1., a_ex=1.):\n",
     "    print(\"Initial temperature: {}\".format(temperature))\n",
     "    def dvirialE(eff_temperature):\n",
     "        res = find_virial_T(b_xyz=b_xyz, temperature=eff_temperature, a_s=a_s, a_ex=a_ex)\n",
@@ -541,27 +541,27 @@
     "    return solver.root\n",
     "    \n",
     "# effective temperature + strain\n",
-    "def find_eff_strain_and_T(b_xyz, temperature=100., pressure=1e-10, a_s=1., a_ex=1., rotations=rotations):\n",
+    "def find_eff_strain_and_T(b_xyz, temperature=100., pressure=1e-10, a_s=1., a_ex=1.):\n",
     "    \"\"\"\n",
     "    Optimize both the effective temperature and strain corresponding to a given pressure. Presently, I use this\n",
     "    method to set my pressure to 0 to obtain a_ex.\n",
     "    \"\"\"\n",
     "    def dvirialPT(arg):\n",
     "        res_T, res_P = find_virial(b_xyz=b_xyz, temperature=arg[0], a_s=arg[1], a_ex=arg[1])\n",
-    "        return [res_T/(temperature+1e-20)-1., abs(res_P/(pressure+1e-20))-1.]\n",
+    "        return [res_T/(temperature+1e-20)-1., res_P/(pressure+1e-20)-1.]\n",
     "    solver = root(dvirialPT, x0=(temperature, a_s), tol=1e-8)\n",
     "    print('Effective temperature: {}\\nGlobal strain: {}'.format(solver.x[0], solver.x[1]))\n",
     "    return solver.x\n",
     "\n",
     "# strain_at_pressure\n",
-    "def find_strain_at_pressure(b_xyz, temperature=100., pressure=1e-20, a_ex=1., a_s=1., rotations=rotations):\n",
+    "def find_strain_at_pressure(b_xyz, temperature=100., pressure=1e-20, a_ex=1., a_s=1.):\n",
     "    \"\"\"\n",
     "    seperate method to find the strain at an input pressure.\n",
     "    \"\"\"\n",
     "    def f(a_s):\n",
     "        res = find_virial_P(b_xyz=b_xyz, temperature=temperature, a_s=a_s, a_ex=a_ex)\n",
     "        return res/(pressure+1e-20)-1.\n",
-    "    solver = root_scalar(f, x0=a_s*0.99, x1=a_s*1.01, rtol=1e-8)\n",
+    "    solver = root_scalar(f, x0=a_ex*0.99, x1=a_ex*1.01, rtol=1e-8)\n",
     "    return solver.root\n",
     "\n",
     "# get ah U's using this function...\n",

From c333454844c483cd16992c964f8e5efc6087a9b6 Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 15:16:42 +0100
Subject: [PATCH 429/434] add retreat presentation

---
 .../mean_field/cm_retreat_presentation.pdf    | Bin 0 -> 2298504 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 pyiron_contrib/atomistics/mean_field/cm_retreat_presentation.pdf

diff --git a/pyiron_contrib/atomistics/mean_field/cm_retreat_presentation.pdf b/pyiron_contrib/atomistics/mean_field/cm_retreat_presentation.pdf
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literal 0
HcmV?d00001


From 2f6dff8e0b575316e067f29c44724806fc0272eb Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 15:35:02 +0100
Subject: [PATCH 430/434] remove pimd stuff

---
 pyiron_contrib/atomistics/pimd/gle_mlip.py    | 254 ------------------
 pyiron_contrib/atomistics/pimd/piglet.py      | 243 -----------------
 pyiron_contrib/atomistics/pimd/piglet_mlip.py | 243 -----------------
 3 files changed, 740 deletions(-)
 delete mode 100644 pyiron_contrib/atomistics/pimd/gle_mlip.py
 delete mode 100644 pyiron_contrib/atomistics/pimd/piglet.py
 delete mode 100644 pyiron_contrib/atomistics/pimd/piglet_mlip.py

diff --git a/pyiron_contrib/atomistics/pimd/gle_mlip.py b/pyiron_contrib/atomistics/pimd/gle_mlip.py
deleted file mode 100644
index 46f4270db..000000000
--- a/pyiron_contrib/atomistics/pimd/gle_mlip.py
+++ /dev/null
@@ -1,254 +0,0 @@
-# coding: utf-8
-# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
-# Distributed under the terms of "New BSD License", see the LICENSE file.
-
-from pyiron_base.storage.datacontainer import DataContainer
-from pyiron_atomistics.lammps.potential import LammpsPotentialFile
-from pyiron_contrib.atomistics.mlip.lammps import LammpsMlip, MlipInput
-
-import numpy as np
-import pandas as pd
-import xml.etree.ElementTree as ET
-import subprocess
-import os
-import shutil
-
-__author__ = "Raynol Dsouza"
-__copyright__ = "Copyright 2022, Max-Planck-Institut für Eisenforschung GmbH " \
-                "- Computational Materials Design (CM) Department"
-__version__ = "0.0"
-__maintainer__ = "Raynol Dsouza"
-__email__ = "dsouza@mpie.de"
-__status__ = "development"
-__date__ = "Aug 19, 2022"
-
-
-class GleMlip(LammpsMlip):
-    
-    def __init__(self, project, job_name):
-        super(GleMlip, self).__init__(project, job_name)
-        self.input = MlipInput()
-        self.custom_input = DataContainer(table_name='custom_inp')
-        self.custom_output = DataContainer(table_name='custom_out')
-        self._templates_directory = None
-        
-    @property
-    def templates_directory(self):
-        return self._templates_directory
-    
-    @templates_directory.setter
-    def templates_directory(self, templates_directory):
-        self._templates_directory = templates_directory
-    
-    @property
-    def potential(self):
-        return self.input.potential.df
-        
-    @potential.setter
-    def potential(self, potential_filename):
-        stringtypes = str
-        if isinstance(potential_filename, stringtypes):
-            if ".lmp" in potential_filename:
-                potential_filename = potential_filename.split(".lmp")[0]
-            potential_db = LammpsPotentialFile()
-            potential = potential_db.find_by_name(potential_filename)
-        elif isinstance(potential_filename, pd.DataFrame):
-            potential = potential_filename
-        else:
-            raise TypeError("Potentials have to be strings or pandas dataframes.")
-        self.input.potential.df = potential
-        
-    def calc_npt_md(self, temperature=300., stress_tensor=None, n_beads=4, timestep=1., damping_timescale=100., 
-                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
-        if np.array(stress_tensor).shape != np.eye(3).shape:
-            raise ValueError("stress_tensor must be an array of shape (3,3)")
-        self.custom_input.temperature = temperature
-        self.custom_input.stress_tensor = stress_tensor.flatten().tolist()
-        self.custom_input.n_beads = n_beads
-        self.custom_input.timestep = timestep
-        self.custom_input.damping_timescale = damping_timescale
-        self.custom_input.n_ionic_steps = n_ionic_steps
-        self.custom_input.n_print = n_print
-        self.custom_input.seed = seed
-        self.custom_input.port = port
-        self.custom_input.A = A
-        self.custom_input.C = C
-        
-    def write_potential(self):
-        self.input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
-        self.input.potential.copy_pot_files(self.working_directory)
-        
-    def write_init_xyz(self):
-        filepath = self.working_directory + '/init.xyz'
-        self.structure.write(filename=filepath, format='xyz')
-        cell = self.structure.cell.array.diagonal()
-        angle = self.structure.cell.angles()
-        with open(filepath, 'r') as file:
-            data = file.readlines()
-            data[1] = "# CELL(abcABC): " \
-                      + str(cell[0]) + " " + str(cell[1]) + " " + str(cell[2]) + " " \
-                      + str(angle[0]) + " " + str(angle[1]) + " "+str(angle[2]) + \
-                      " positions{angstrom} cell{angstrom}\n"
-        with open(filepath, 'w') as file:
-            file.writelines(data)
-            
-    def write_data_lmp(self):
-        filepath = self.working_directory + '/data.lmp'
-        self.structure.write(filename=filepath, format='lammps-data')
-        
-    def write_input_lmp(self):
-        filepath = self.working_directory + '/input.lmp'
-        mass = self.structure.get_masses()[0]
-        data = "# LAMMPS input file\n\n" + \
-               "atom_style \t atomic\n" + \
-               "units \t metal\n" + \
-               "dimension \t 3\n" + \
-               "boundary \t p p p\n" + \
-               "\n" + \
-               "read_data \t data.lmp\n" + \
-               "mass \t 1 " + str(mass) + "\n\n" + \
-               "include potential.inp\n\n" + \
-               "fix \t 1 all ipi " + self.job_name + " " + str(self.custom_input.port) + " unix\n" + \
-               "run \t 5000000"
-        with open(filepath, 'w') as file:
-            file.writelines(data)
-            
-    def write_ipi_xml(self):
-        tree = ET.parse(self._templates_directory+ '/gle_template_aniso.xml')
-        root = tree.getroot()
-        filepath = self.working_directory + '/ipi_input.xml'
-        for i in range(4):
-            root[0][i].attrib['stride'] = str(self.custom_input.n_print)
-        root[1].text = str(self.custom_input.n_ionic_steps)
-        root[2][0].text = str(self.custom_input.seed)
-        root[3][0].text = self.job_name
-        root[4][0].attrib['nbeads'] = str(self.custom_input.n_beads)
-        root[4][0][0].text = 'init.xyz'
-        root[4][0][1].text = str(self.custom_input.temperature)
-        root[4][2][0][0][0].text = str(self.custom_input.damping_timescale)
-        root[4][2][0][0][2].text = str((self.structure.cell.array.flatten()).tolist())
-        root[4][2][0][1][0].text = str(self.custom_input.A)
-        root[4][2][0][1][1].text = str(self.custom_input.C)
-        root[4][2][0][2].text = str(self.custom_input.timestep)
-        root[4][3][0].text = str(self.custom_input.temperature)
-        root[4][3][1].text = str(self.custom_input.stress_tensor)
-        tree.write(filepath)
-        
-    @staticmethod
-    def copy_file(src, dst):
-        shutil.copy(src, dst)
-        
-    def write_shell_scripts(self):
-        self.copy_file(self._templates_directory + '/run_ipi.sh', self.working_directory + '/run_ipi.sh')
-        self.copy_file(self._templates_directory + '/run_rdf.sh', self.working_directory + '/run_rdf.sh')
-        
-    def write_input(self):
-        if not os.path.isdir(self.working_directory): 
-            self.project_hdf5.create_working_directory()
-        super(GleMlip, self).write_input()
-        self.write_potential()
-        self.write_init_xyz()
-        self.write_data_lmp()
-        self.write_input_lmp()
-        self.write_ipi_xml()
-        self.write_shell_scripts()
-        
-    def collect_rdf(self):
-        f=open(self.working_directory + '/ipi_out.' + self.structure.get_chemical_symbols()[0] + self.structure.get_chemical_symbols()[0] + '.rdf.dat', "r")
-        lines=f.readlines()
-        rdf_r = []
-        rdf_g_r = []
-        for x in lines:
-            rdf_r.append(x.split()[0])
-            rdf_g_r.append(x.split()[1])
-        f.close()
-        return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
-        
-    def collect_props(self):
-        f = open(self.working_directory + '/ipi_out.out', "r")
-        lines=f.readlines()
-        time=[]
-        temperature=[]
-        en_kin=[]
-        en_pot=[]
-        volume=[]
-        pressure=[]
-        for x in lines:
-            if not x.startswith('#'):
-                time.append(x.split()[1])
-                temperature.append(x.split()[2])
-                en_kin.append(x.split()[3])
-                en_pot.append(x.split()[4])
-                volume.append(x.split()[5])
-                pressure.append(x.split()[6])
-        f.close()
-        self.custom_output.time = np.array([float(i) for i in time])
-        self.custom_output.temperature = np.array([float(i) for i in temperature])
-        self.custom_output.en_kin = np.array([float(i) for i in en_kin])
-        self.custom_output.en_pot = np.array([float(i) for i in en_pot])
-        self.custom_output.volume = np.array([float(i) for i in volume])
-        self.custom_output.pressure = np.array([float(i) for i in pressure])
-        self.custom_output.en_tot = self.custom_output.en_pot + self.custom_output.en_kin
-        
-    def collect_cells(self):
-        f = open(self.working_directory + '/ipi_out.pos_0.xyz')
-        lines=f.readlines()
-        abc = []
-        ABC = []
-        for x in lines:
-            if x.startswith("#"):
-                split_line = x.split()
-                abc.append([float(i) for i in split_line[2:5]])
-                ABC.append([float(i) for i in split_line[5:8]])
-        f.close()
-        self.custom_output.cell_abc = np.array(abc)
-        self.custom_output.cell_ABC = np.array(ABC)
-        
-    def collect_output(self):
-        self.collect_props()
-        self.collect_cells()
-        self.compress()
-        
-    def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
-        self.decompress()
-        rdf_list = [self.working_directory + '/./run_rdf.sh', 
-                    self.working_directory,
-                    str(self.custom_input.temperature),
-                    self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
-                    str(bins),
-                    str(r_min), str(r_max),
-                    str(thermalize)]
-        subprocess.check_call(rdf_list)
-        rdf_r, rdf_g_r = self.collect_rdf()
-        self.compress()
-        return rdf_r, rdf_g_r
-                        
-    def run_static(self):
-        try:
-            self.status.running = True
-            subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
-        except Exception:
-            self.status.aborted = True
-        if self.status.running:
-            self.status.collect = True
-            self.collect_output()
-            self.to_hdf()
-            if self.job_id is not None:
-                self.project.db.item_update(self._runtime(), self.job_id)
-            self.send_to_database()
-            self.update_master()
-            self.status.finished = True
-        
-    def to_hdf(self, hdf=None, group_name=None):
-        super(GleMlip, self).to_hdf(hdf=hdf, group_name=group_name)
-        self._structure_to_hdf()
-        self.custom_input.templates_directory = self._templates_directory
-        self.custom_input.to_hdf(self._hdf5)
-        self.custom_output.to_hdf(self._hdf5)
-
-    def from_hdf(self, hdf=None, group_name=None):
-        super(GleMlip, self).from_hdf(hdf=hdf, group_name=group_name)
-        self._structure_from_hdf()
-        self.custom_input.from_hdf(self._hdf5)
-        self._templates_directory = self.custom_input.templates_directory
-        self.custom_output.from_hdf(self._hdf5)
\ No newline at end of file
diff --git a/pyiron_contrib/atomistics/pimd/piglet.py b/pyiron_contrib/atomistics/pimd/piglet.py
deleted file mode 100644
index b28a554eb..000000000
--- a/pyiron_contrib/atomistics/pimd/piglet.py
+++ /dev/null
@@ -1,243 +0,0 @@
-# coding: utf-8
-# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
-# Distributed under the terms of "New BSD License", see the LICENSE file.
-
-from pyiron_atomistics.atomistics.job.atomistic import AtomisticGenericJob
-from pyiron_base.storage.datacontainer import DataContainer
-from pyiron_atomistics.lammps.potential import LammpsPotentialFile
-from pyiron_atomistics.lammps.base import Input
-
-import numpy as np
-import pandas as pd
-import xml.etree.ElementTree as ET
-import subprocess
-import os
-import shutil
-
-__author__ = "Raynol Dsouza"
-__copyright__ = "Copyright 2022, Max-Planck-Institut für Eisenforschung GmbH " \
-                "- Computational Materials Design (CM) Department"
-__version__ = "0.0"
-__maintainer__ = "Raynol Dsouza"
-__email__ = "dsouza@mpie.de"
-__status__ = "development"
-__date__ = "Aug 16, 2022"
-
-
-class Piglet(AtomisticGenericJob):
-    
-    def __init__(self, project, job_name):
-        super(Piglet, self).__init__(project, job_name)
-        self.input = Input()
-        self.custom_input = DataContainer(table_name='custom_inp')
-        self.custom_output = DataContainer(table_name='custom_out')
-        self._templates_directory = None
-        
-    @property
-    def templates_directory(self):
-        return self._templates_directory
-    
-    @templates_directory.setter
-    def templates_directory(self, templates_directory):
-        self._templates_directory = templates_directory
-    
-    @property
-    def potential(self):
-        return self.input.potential.df
-        
-    @potential.setter
-    def potential(self, potential_filename):
-        stringtypes = str
-        if isinstance(potential_filename, stringtypes):
-            if ".lmp" in potential_filename:
-                potential_filename = potential_filename.split(".lmp")[0]
-            potential_db = LammpsPotentialFile()
-            potential = potential_db.find_by_name(potential_filename)
-        elif isinstance(potential_filename, pd.DataFrame):
-            potential = potential_filename
-        else:
-            raise TypeError("Potentials have to be strings or pandas dataframes.")
-        self.input.potential.df = potential
-        
-    def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=1., damping_timescale=100., 
-                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
-        self.custom_input.temperature = temperature
-        self.custom_input.pressure = pressure
-        self.custom_input.n_beads = n_beads
-        self.custom_input.timestep = timestep
-        self.custom_input.damping_timescale = damping_timescale
-        self.custom_input.n_ionic_steps = n_ionic_steps
-        self.custom_input.n_print = n_print
-        self.custom_input.seed = seed
-        self.custom_input.port = port
-        self.custom_input.A = A
-        self.custom_input.C = C
-        
-    def write_potential(self):
-        self.input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
-        self.input.potential.copy_pot_files(self.working_directory)
-        
-    def write_init_xyz(self):
-        filepath = self.working_directory + '/init.xyz'
-        self.structure.write(filename=filepath, format='xyz')
-        cell = self.structure.cell.array.diagonal()
-        angle = self.structure.cell.angles()
-        with open(filepath, 'r') as file:
-            data = file.readlines()
-            data[1] = "# CELL(abcABC): " \
-                      + str(cell[0]) + " " + str(cell[1]) + " " + str(cell[2]) + " " \
-                      + str(angle[0]) + " " + str(angle[1]) + " "+str(angle[2]) + \
-                      " positions{angstrom} cell{angstrom}\n"
-        with open(filepath, 'w') as file:
-            file.writelines(data)
-            
-    def write_data_lmp(self):
-        filepath = self.working_directory + '/data.lmp'
-        self.structure.write(filename=filepath, format='lammps-data')
-        
-    def write_input_lmp(self):
-        filepath = self.working_directory + '/input.lmp'
-        mass = self.structure.get_masses()[0]
-        data = "# LAMMPS input file\n\n" + \
-               "atom_style \t atomic\n" + \
-               "units \t metal\n" + \
-               "dimension \t 3\n" + \
-               "boundary \t p p p\n" + \
-               "\n" + \
-               "read_data \t data.lmp\n" + \
-               "mass \t 1 " + str(mass) + "\n\n" + \
-               "include potential.inp\n\n" + \
-               "fix \t 1 all ipi " + self.job_name + " " + str(self.custom_input.port) + " unix\n" + \
-               "run \t 5000000"
-        with open(filepath, 'w') as file:
-            file.writelines(data)
-            
-    def write_ipi_xml(self):
-        tree = ET.parse(self._templates_directory+ '/piglet_template.xml')
-        root = tree.getroot()
-        filepath = self.working_directory + '/ipi_input.xml'
-        for i in range(4):
-            root[0][i].attrib['stride'] = str(self.custom_input.n_print)
-        root[1].text = str(self.custom_input.n_ionic_steps)
-        root[2][0].text = str(self.custom_input.seed)
-        root[3][0].text = self.job_name
-        root[4][0].attrib['nbeads'] = str(self.custom_input.n_beads)
-        root[4][0][0].text = 'init.xyz'
-        root[4][0][1].text = str(self.custom_input.temperature)
-        root[4][2][0][0][0].text = str(self.custom_input.damping_timescale)
-        for i in range(2):
-            root[4][2][0][1][i].attrib['shape'] = str((self.custom_input.n_beads,9,9))
-        root[4][2][0][1][0].text = str(self.custom_input.A)
-        root[4][2][0][1][1].text = str(self.custom_input.C)
-        root[4][2][0][2].text = str(self.custom_input.timestep)
-        root[4][3][0].text = str(self.custom_input.temperature)
-        root[4][3][1].text = str(self.custom_input.pressure)
-        tree.write(filepath)
-        
-    @staticmethod
-    def copy_file(src, dst):
-        shutil.copy(src, dst)
-        
-    def write_shell_scripts(self):
-        self.copy_file(self._templates_directory + '/run_ipi.sh', self.working_directory + '/run_ipi.sh')
-        self.copy_file(self._templates_directory + '/run_rdf.sh', self.working_directory + '/run_rdf.sh')
-        
-    def write_input(self):
-        if not os.path.isdir(self.working_directory): 
-            self.project_hdf5.create_working_directory()
-        super(Piglet, self).write_input()
-        self.write_potential()
-        self.write_init_xyz()
-        self.write_data_lmp()
-        self.write_input_lmp()
-        self.write_ipi_xml()
-        self.write_shell_scripts()
-        
-    def collect_rdf(self):
-        f=open(self.working_directory + '/ipi_out.AlAl.rdf.dat', "r")
-        lines=f.readlines()
-        rdf_r = []
-        rdf_g_r = []
-        for x in lines:
-            rdf_r.append(x.split()[0])
-            rdf_g_r.append(x.split()[1])
-        f.close()
-        return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
-        
-    def collect_props(self):
-        f = open(self.working_directory + '/ipi_out.out', "r")
-        lines=f.readlines()
-        time=[]
-        temperature=[]
-        en_kin=[]
-        en_pot=[]
-        volume=[]
-        pressure=[]
-        for x in lines:
-            if not x.startswith('#'):
-                time.append(x.split()[1])
-                temperature.append(x.split()[2])
-                en_kin.append(x.split()[3])
-                en_pot.append(x.split()[4])
-                volume.append(x.split()[5])
-                pressure.append(x.split()[6])
-        f.close()
-        self.custom_output.time = np.array([float(i) for i in time])
-        self.custom_output.temperature = np.array([float(i) for i in temperature])
-        self.custom_output.en_kin = np.array([float(i) for i in en_kin])
-        self.custom_output.en_pot = np.array([float(i) for i in en_pot])
-        self.custom_output.volume = np.array([float(i) for i in volume])
-        self.custom_output.pressure = np.array([float(i) for i in pressure])
-        self.custom_output.en_tot = self.custom_output.en_pot + self.custom_output.en_kin
-        
-    def collect_cells(self):
-        f = open(self.working_directory + '/ipi_out.pos_0.xyz')
-        lines=f.readlines()
-        abc = []
-        ABC = []
-        for x in lines:
-            if x.startswith("#"):
-                split_line = x.split()
-                abc.append([float(i) for i in split_line[2:5]])
-                ABC.append([float(i) for i in split_line[5:8]])
-        f.close()
-        self.custom_output.cell_abc = np.array(abc)
-        self.custom_output.cell_ABC = np.array(ABC)
-        
-    def collect_output(self):
-        self.collect_props()
-        self.collect_cells()
-        self.compress()
-        
-    def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
-        self.decompress()
-        rdf_list = [self.working_directory + '/./run_rdf.sh', 
-                    self.working_directory,
-                    str(self.custom_input.temperature),
-                    self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
-                    str(rdf_bins),
-                    str(rdf_r_min), str(rdf_r_max),
-                    str(rdf_thermalize)]
-        subprocess.check_call(rdf_list)
-        rdf_r, rdf_g_r = self.collect_rdf()
-        self.compress()
-        return rdf_r, rdf_g_r
-                        
-    def run_static(self):
-        subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
-        self.collect_output()
-        self.to_hdf()
-        
-    def to_hdf(self, hdf=None, group_name=None):
-        super(Piglet, self).to_hdf(hdf=hdf, group_name=group_name)
-        self._structure_to_hdf()
-        self.custom_input.templates_directory = self._templates_directory
-        self.custom_input.to_hdf(self._hdf5)
-        self.custom_output.to_hdf(self._hdf5)
-
-    def from_hdf(self, hdf=None, group_name=None):
-        super(Piglet, self).from_hdf(hdf=hdf, group_name=group_name)
-        self._structure_from_hdf()
-        self.custom_input.from_hdf(self._hdf5)
-        self._templates_directory = self.custom_input.templates_directory
-        self.custom_output.from_hdf(self._hdf5)
\ No newline at end of file
diff --git a/pyiron_contrib/atomistics/pimd/piglet_mlip.py b/pyiron_contrib/atomistics/pimd/piglet_mlip.py
deleted file mode 100644
index 37e8956d7..000000000
--- a/pyiron_contrib/atomistics/pimd/piglet_mlip.py
+++ /dev/null
@@ -1,243 +0,0 @@
-# coding: utf-8
-# Copyright (c) Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
-# Distributed under the terms of "New BSD License", see the LICENSE file.
-
-from pyiron_atomistics.atomistics.job.atomistic import AtomisticGenericJob
-from pyiron_base.storage.datacontainer import DataContainer
-from pyiron_atomistics.lammps.potential import LammpsPotentialFile
-from pyiron_contrib.atomistics.mlip.lammps import LammpsMlip, MlipInput
-
-import numpy as np
-import pandas as pd
-import xml.etree.ElementTree as ET
-import subprocess
-import os
-import shutil
-
-__author__ = "Raynol Dsouza"
-__copyright__ = "Copyright 2022, Max-Planck-Institut für Eisenforschung GmbH " \
-                "- Computational Materials Design (CM) Department"
-__version__ = "0.0"
-__maintainer__ = "Raynol Dsouza"
-__email__ = "dsouza@mpie.de"
-__status__ = "development"
-__date__ = "Aug 19, 2022"
-
-
-class PigletMlip(LammpsMlip):
-    
-    def __init__(self, project, job_name):
-        super(PigletMlip, self).__init__(project, job_name)
-        self.input = MlipInput()
-        self.custom_input = DataContainer(table_name='custom_inp')
-        self.custom_output = DataContainer(table_name='custom_out')
-        self._templates_directory = None
-        
-    @property
-    def templates_directory(self):
-        return self._templates_directory
-    
-    @templates_directory.setter
-    def templates_directory(self, templates_directory):
-        self._templates_directory = templates_directory
-    
-    @property
-    def potential(self):
-        return self.input.potential.df
-        
-    @potential.setter
-    def potential(self, potential_filename):
-        stringtypes = str
-        if isinstance(potential_filename, stringtypes):
-            if ".lmp" in potential_filename:
-                potential_filename = potential_filename.split(".lmp")[0]
-            potential_db = LammpsPotentialFile()
-            potential = potential_db.find_by_name(potential_filename)
-        elif isinstance(potential_filename, pd.DataFrame):
-            potential = potential_filename
-        else:
-            raise TypeError("Potentials have to be strings or pandas dataframes.")
-        self.input.potential.df = potential
-        
-    def calc_npt_md(self, temperature=300., pressure=101325e-9, n_beads=4, timestep=1., damping_timescale=100., 
-                    n_ionic_steps=100, n_print=1, seed=32345, port=31415, A=None, C=None):
-        self.custom_input.temperature = temperature
-        self.custom_input.pressure = pressure
-        self.custom_input.n_beads = n_beads
-        self.custom_input.timestep = timestep
-        self.custom_input.damping_timescale = damping_timescale
-        self.custom_input.n_ionic_steps = n_ionic_steps
-        self.custom_input.n_print = n_print
-        self.custom_input.seed = seed
-        self.custom_input.port = port
-        self.custom_input.A = A
-        self.custom_input.C = C
-        
-    def write_potential(self):
-        self.input.potential.write_file(file_name="potential.inp", cwd=self.working_directory)
-        self.input.potential.copy_pot_files(self.working_directory)
-        
-    def write_init_xyz(self):
-        filepath = self.working_directory + '/init.xyz'
-        self.structure.write(filename=filepath, format='xyz')
-        cell = self.structure.cell.array.diagonal()
-        angle = self.structure.cell.angles()
-        with open(filepath, 'r') as file:
-            data = file.readlines()
-            data[1] = "# CELL(abcABC): " \
-                      + str(cell[0]) + " " + str(cell[1]) + " " + str(cell[2]) + " " \
-                      + str(angle[0]) + " " + str(angle[1]) + " "+str(angle[2]) + \
-                      " positions{angstrom} cell{angstrom}\n"
-        with open(filepath, 'w') as file:
-            file.writelines(data)
-            
-    def write_data_lmp(self):
-        filepath = self.working_directory + '/data.lmp'
-        self.structure.write(filename=filepath, format='lammps-data')
-        
-    def write_input_lmp(self):
-        filepath = self.working_directory + '/input.lmp'
-        mass = self.structure.get_masses()[0]
-        data = "# LAMMPS input file\n\n" + \
-               "atom_style \t atomic\n" + \
-               "units \t metal\n" + \
-               "dimension \t 3\n" + \
-               "boundary \t p p p\n" + \
-               "\n" + \
-               "read_data \t data.lmp\n" + \
-               "mass \t 1 " + str(mass) + "\n\n" + \
-               "include potential.inp\n\n" + \
-               "fix \t 1 all ipi " + self.job_name + " " + str(self.custom_input.port) + " unix\n" + \
-               "run \t 5000000"
-        with open(filepath, 'w') as file:
-            file.writelines(data)
-            
-    def write_ipi_xml(self):
-        tree = ET.parse(self._templates_directory+ '/piglet_template.xml')
-        root = tree.getroot()
-        filepath = self.working_directory + '/ipi_input.xml'
-        for i in range(4):
-            root[0][i].attrib['stride'] = str(self.custom_input.n_print)
-        root[1].text = str(self.custom_input.n_ionic_steps)
-        root[2][0].text = str(self.custom_input.seed)
-        root[3][0].text = self.job_name
-        root[4][0].attrib['nbeads'] = str(self.custom_input.n_beads)
-        root[4][0][0].text = 'init.xyz'
-        root[4][0][1].text = str(self.custom_input.temperature)
-        root[4][2][0][0][0].text = str(self.custom_input.damping_timescale)
-        for i in range(2):
-            root[4][2][0][1][i].attrib['shape'] = str((self.custom_input.n_beads,9,9))
-        root[4][2][0][1][0].text = str(self.custom_input.A)
-        root[4][2][0][1][1].text = str(self.custom_input.C)
-        root[4][2][0][2].text = str(self.custom_input.timestep)
-        root[4][3][0].text = str(self.custom_input.temperature)
-        root[4][3][1].text = str(self.custom_input.pressure)
-        tree.write(filepath)
-        
-    @staticmethod
-    def copy_file(src, dst):
-        shutil.copy(src, dst)
-        
-    def write_shell_scripts(self):
-        self.copy_file(self._templates_directory + '/run_ipi.sh', self.working_directory + '/run_ipi.sh')
-        self.copy_file(self._templates_directory + '/run_rdf.sh', self.working_directory + '/run_rdf.sh')
-        
-    def write_input(self):
-        if not os.path.isdir(self.working_directory): 
-            self.project_hdf5.create_working_directory()
-        super(PigletMlip, self).write_input()
-        self.write_potential()
-        self.write_init_xyz()
-        self.write_data_lmp()
-        self.write_input_lmp()
-        self.write_ipi_xml()
-        self.write_shell_scripts()
-        
-    def collect_rdf(self):
-        f=open(self.working_directory + '/ipi_out.AlAl.rdf.dat', "r")
-        lines=f.readlines()
-        rdf_r = []
-        rdf_g_r = []
-        for x in lines:
-            rdf_r.append(x.split()[0])
-            rdf_g_r.append(x.split()[1])
-        f.close()
-        return np.array([float(i) for i in rdf_r]), np.array([float(i) for i in rdf_g_r])
-        
-    def collect_props(self):
-        f = open(self.working_directory + '/ipi_out.out', "r")
-        lines=f.readlines()
-        time=[]
-        temperature=[]
-        en_kin=[]
-        en_pot=[]
-        volume=[]
-        pressure=[]
-        for x in lines:
-            if not x.startswith('#'):
-                time.append(x.split()[1])
-                temperature.append(x.split()[2])
-                en_kin.append(x.split()[3])
-                en_pot.append(x.split()[4])
-                volume.append(x.split()[5])
-                pressure.append(x.split()[6])
-        f.close()
-        self.custom_output.time = np.array([float(i) for i in time])
-        self.custom_output.temperature = np.array([float(i) for i in temperature])
-        self.custom_output.en_kin = np.array([float(i) for i in en_kin])
-        self.custom_output.en_pot = np.array([float(i) for i in en_pot])
-        self.custom_output.volume = np.array([float(i) for i in volume])
-        self.custom_output.pressure = np.array([float(i) for i in pressure])
-        self.custom_output.en_tot = self.custom_output.en_pot + self.custom_output.en_kin
-        
-    def collect_cells(self):
-        f = open(self.working_directory + '/ipi_out.pos_0.xyz')
-        lines=f.readlines()
-        abc = []
-        ABC = []
-        for x in lines:
-            if x.startswith("#"):
-                split_line = x.split()
-                abc.append([float(i) for i in split_line[2:5]])
-                ABC.append([float(i) for i in split_line[5:8]])
-        f.close()
-        self.custom_output.cell_abc = np.array(abc)
-        self.custom_output.cell_ABC = np.array(ABC)
-        
-    def collect_output(self):
-        self.collect_props()
-        self.collect_cells()
-        self.compress()
-        
-    def get_rdf(self, r_min=2., r_max=5., bins=100, thermalize=50):
-        self.decompress()
-        rdf_list = [self.working_directory + '/./run_rdf.sh', 
-                    self.working_directory,
-                    str(self.custom_input.temperature),
-                    self.structure.get_chemical_symbols()[0], self.structure.get_chemical_symbols()[0],
-                    str(rdf_bins),
-                    str(rdf_r_min), str(rdf_r_max),
-                    str(rdf_thermalize)]
-        subprocess.check_call(rdf_list)
-        rdf_r, rdf_g_r = self.collect_rdf()
-        self.compress()
-        return rdf_r, rdf_g_r
-                        
-    def run_static(self):
-        subprocess.check_call([self.working_directory + '/./run_ipi.sh', self.working_directory, str(self.server.cores)])
-        self.collect_output()
-        self.to_hdf()
-        
-    def to_hdf(self, hdf=None, group_name=None):
-        super(PigletMlip, self).to_hdf(hdf=hdf, group_name=group_name)
-        self._structure_to_hdf()
-        self.custom_input.templates_directory = self._templates_directory
-        self.custom_input.to_hdf(self._hdf5)
-        self.custom_output.to_hdf(self._hdf5)
-
-    def from_hdf(self, hdf=None, group_name=None):
-        super(PigletMlip, self).from_hdf(hdf=hdf, group_name=group_name)
-        self._structure_from_hdf()
-        self.custom_input.from_hdf(self._hdf5)
-        self._templates_directory = self.custom_input.templates_directory
-        self.custom_output.from_hdf(self._hdf5)
\ No newline at end of file

From 4f7681cd72135048fcb2300b5eda04975864d6eb Mon Sep 17 00:00:00 2001
From: Raynol Dsouza <rads@cmti001.bc.rzg.mpg.de>
Date: Thu, 1 Dec 2022 15:41:04 +0100
Subject: [PATCH 431/434] also remove added pimd jobs from init file

---
 pyiron_contrib/__init__.py | 2 --
 1 file changed, 2 deletions(-)

diff --git a/pyiron_contrib/__init__.py b/pyiron_contrib/__init__.py
index f48d29cde..e4842e156 100644
--- a/pyiron_contrib/__init__.py
+++ b/pyiron_contrib/__init__.py
@@ -45,8 +45,6 @@
 JOB_CLASS_DICT['StructureMasterInt'] = 'pyiron_contrib.atomistics.atomistics.job.structurelistmasterinteractive'
 JOB_CLASS_DICT['StorageJob'] = 'pyiron_contrib.RDM.storagejob'
 JOB_CLASS_DICT['PacemakerJob'] = 'pyiron_contrib.atomistics.pacemaker.job'
-JOB_CLASS_DICT['Piglet'] = 'pyiron_contrib.atomistics.pimd.piglet'
-JOB_CLASS_DICT['PigletMlip'] = 'pyiron_contrib.atomistics.pimd.piglet_mlip'
 
 from ._version import get_versions
 

From fcd0e199fb200f9627982d66a5cbf43ace376dfa Mon Sep 17 00:00:00 2001
From: liamhuber <liamhuber@greyhavensolutions.com>
Date: Mon, 5 Dec 2022 10:31:41 -0800
Subject: [PATCH 432/434] Update branch referenced

---
 .github/delete-merged-branch-config.yml  | 2 +-
 .github/workflows/UpdateDependabotPR.yml | 2 +-
 .github/workflows/coverage.yml           | 4 ++--
 .github/workflows/docs.yml               | 4 ++--
 .github/workflows/notebooks.yml          | 4 ++--
 .github/workflows/pypicheck.yml          | 4 ++--
 .github/workflows/unittests.yml          | 4 ++--
 7 files changed, 12 insertions(+), 12 deletions(-)

diff --git a/.github/delete-merged-branch-config.yml b/.github/delete-merged-branch-config.yml
index 8a1c49b7e..76898c70c 100644
--- a/.github/delete-merged-branch-config.yml
+++ b/.github/delete-merged-branch-config.yml
@@ -1,3 +1,3 @@
 exclude: 
-  - master
+  - main
 delete_closed_pr: false
diff --git a/.github/workflows/UpdateDependabotPR.yml b/.github/workflows/UpdateDependabotPR.yml
index 606ab2bed..b3971e999 100644
--- a/.github/workflows/UpdateDependabotPR.yml
+++ b/.github/workflows/UpdateDependabotPR.yml
@@ -2,7 +2,7 @@ name: UpdateDependabotPR
 
 on:
   pull_request_target:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:
diff --git a/.github/workflows/coverage.yml b/.github/workflows/coverage.yml
index 5c7f471b0..3dbc0395c 100644
--- a/.github/workflows/coverage.yml
+++ b/.github/workflows/coverage.yml
@@ -5,9 +5,9 @@ name: Coverage
 
 on:
   push:
-    branches: [ master ]
+    branches: [ main ]
   pull_request:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:
diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
index 97cfc21cf..534ee33ec 100644
--- a/.github/workflows/docs.yml
+++ b/.github/workflows/docs.yml
@@ -4,9 +4,9 @@ name: Docs
 
 on:
   push:
-    branches: [ master ]
+    branches: [ main ]
   pull_request:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:
diff --git a/.github/workflows/notebooks.yml b/.github/workflows/notebooks.yml
index 124fb5653..5231b3efb 100644
--- a/.github/workflows/notebooks.yml
+++ b/.github/workflows/notebooks.yml
@@ -2,9 +2,9 @@ name: Notebooks
 
 on:
   push:
-    branches: [ master ]
+    branches: [ main ]
   pull_request:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:
diff --git a/.github/workflows/pypicheck.yml b/.github/workflows/pypicheck.yml
index 85a74694f..01ff4ee6c 100644
--- a/.github/workflows/pypicheck.yml
+++ b/.github/workflows/pypicheck.yml
@@ -2,9 +2,9 @@ name: Pip check
 
 on:
   push:
-    branches: [ master ]
+    branches: [ main ]
   pull_request:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:
diff --git a/.github/workflows/unittests.yml b/.github/workflows/unittests.yml
index 241cd3b11..35b9ac317 100644
--- a/.github/workflows/unittests.yml
+++ b/.github/workflows/unittests.yml
@@ -4,9 +4,9 @@
 name: Unit Tests
 on:
   push:
-    branches: [ master ]
+    branches: [ main ]
   pull_request:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:

From f0f69f8ed5dda33853588fa33240b64e5835d0dd Mon Sep 17 00:00:00 2001
From: liamhuber <liamhuber@greyhavensolutions.com>
Date: Mon, 5 Dec 2022 11:35:25 -0800
Subject: [PATCH 433/434] Use cached mamba for the environment

Previously miniconda threw an error `Error: The process '/usr/share/miniconda/condabin/conda' failed with exit code 1`
---
 .github/workflows/unittests.yml | 29 +++++++++++++++++++----------
 1 file changed, 19 insertions(+), 10 deletions(-)

diff --git a/.github/workflows/unittests.yml b/.github/workflows/unittests.yml
index 35b9ac317..25cb8c5c1 100644
--- a/.github/workflows/unittests.yml
+++ b/.github/workflows/unittests.yml
@@ -10,25 +10,34 @@ on:
 
 jobs:
   build:
-    env:
-      CONDA_PREFIX: /usr/share/miniconda/
 
     runs-on: ${{ matrix.operating-system }}
     strategy:
       matrix:
-        operating-system: [ubuntu-latest]
-        python-version: ["3.8", "3.9", "3.10"]
+        include:
+          - operating-system: ubuntu-latest
+            python-version: '3.10'
+            label: linux-64-py-3-10
+            prefix: /usr/share/miniconda3/envs/my-env
+
+          - operating-system: ubuntu-latest
+            python-version: 3.9
+            label: linux-64-py-3-9
+            prefix: /usr/share/miniconda3/envs/my-env
+
+          - operating-system: ubuntu-latest
+            python-version: 3.8
+            label: linux-64-py-3-8
+            prefix: /usr/share/miniconda3/envs/my-env
 
     steps:
     - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
+    - uses: pyiron/actions/cached-mamba@main
       with:
         python-version: ${{ matrix.python-version }}
-        mamba-version: "*"
-        channels: conda-forge
-        channel-priority: strict
-        auto-update-conda: true  
-        environment-file: .ci_support/environment.yml
+        env-prefix: ${{ matrix.prefix }}
+        env-label: ${{ matrix.label }}
+        env-files: .ci_support/environment.yml
     - name: Setup
       shell: bash -l {0}
       run: |

From d9c18d721eef6f8fefe8471e933bac71c046bbf0 Mon Sep 17 00:00:00 2001
From: liamhuber <liamhuber@greyhavensolutions.com>
Date: Mon, 5 Dec 2022 11:43:46 -0800
Subject: [PATCH 434/434] Use notebook action

Old CI was failing with the error `jupyter_client.kernelspec.NoSuchKernel: No such kernel named python3`, which if I recall means ipykernel or somesuch wasn't installed. The action by default ensures that jupyter is added to the env, so I expect this will resolve the issue.
---
 .github/workflows/notebooks.yml | 30 ++++++++++--------------------
 1 file changed, 10 insertions(+), 20 deletions(-)

diff --git a/.github/workflows/notebooks.yml b/.github/workflows/notebooks.yml
index 5231b3efb..45ea78586 100644
--- a/.github/workflows/notebooks.yml
+++ b/.github/workflows/notebooks.yml
@@ -7,25 +7,15 @@ on:
     branches: [ main ]
 
 jobs:
-  build:
-
+  build-notebooks:
+    needs: commit-updated-env
     runs-on: ubuntu-latest
-    
     steps:
-    - uses: actions/checkout@v2
-    - uses: conda-incubator/setup-miniconda@v2
-      with:
-        python-version: "3.10"
-        mamba-version: "*"
-        channels: conda-forge
-        channel-priority: strict
-        auto-update-conda: true  
-        environment-file: .ci_support/environment.yml
-    - name: Setup
-      shell: bash -l {0}
-      run: |
-        pip install --no-deps .
-        conda install papermill
-    - name: Tests
-      shell: bash -l {0}
-      run: ./.ci_support/build_notebooks.sh
+      - uses: actions/checkout@v3
+      - uses: pyiron/actions/build-notebooks@main
+        with:
+          python-version: '3.10'
+          env-prefix: /usr/share/miniconda3/envs/my-env
+          env-label: linux-64-py-3-10
+          env-files: .ci_support/environment.yml
+          exclusion-file: .ci_support/exclude
\ No newline at end of file