Version bump: 3.0.1 -> 3.1.0

ecnet/__init__.py

@@ -1,2 +1,2 @@
 from ecnet.server import Server
-__version__ = '3.0.1'
+__version__ = '3.1.0'

ecnet/models/mlp.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/models/mlp.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains the "MultilayerPerceptron" (feed-forward neural network) class

ecnet/server.py

@@ -2,14 +2,14 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/server.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains the "Server" class, which handles ECNet project creation, neural
 # network model creation, data hand-off to models, prediction error
 # calculation, input parameter selection, hyperparameter tuning.
 #
-# For example scripts, refer to https://github.com/ecrl/ecnet/examples
+# For example scripts, refer to https://ecnet.readthedocs.io/en/latest/
 #
 
 # ECNet imports

ecnet/tasks/limit_inputs.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/tasks/limit_inputs.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions for selecting influential input parameters

ecnet/tasks/remove_outliers.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/tasks/remove_outliers.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains function for removing outliers from ECNet DataFrame

ecnet/tasks/tuning.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/tasks/tuning.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions/fitness functions for tuning hyperparameters

ecnet/tools/conversions.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/tools/conversions.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions for converting various chemical file formats

ecnet/tools/database.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/tools/database.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions for creating ECNet-formatted databases

ecnet/tools/plotting.py

@@ -1,12 +1,34 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+#
+# ecnet/tools/plotting.py
+# v.3.1.0
+# Developed in 2019 by Travis Kessler <[email protected]>
+#
+# Contains functions/classes for creating various plots
+#
+
+# stdlib. imports
+from math import sqrt
+
+# 3rd party imports
 from matplotlib import pyplot as plt
 from matplotlib.offsetbox import AnchoredText
-from math import sqrt
 
 
 class ParityPlot:
 
     def __init__(self, title='Parity Plot', x_label='Experimental Value',
                  y_label='Predicted Value', font='Times New Roman'):
+        ''' ParityPlot: creates a plot of predicted values vs. experimental
+        data relative to a 1:1 parity line
+
+        Args:
+            title (str): title of the plot
+            x_label (str): x-axis label for the plot
+            y_label (str): y-axis label for the plot
+            font (str): font for the plot
+        '''
 
         plt.rcParams['font.family'] = font
         plt.title(title)
@@ -16,6 +38,14 @@ def __init__(self, title='Parity Plot', x_label='Experimental Value',
         self._labels = None
 
     def add_series(self, x_vals, y_vals, name=None, color=None):
+        ''' Adds data to the plot
+
+        Args:
+            x_vals (iter): x values for the series
+            y_vals (iter): y values for the series (same length as x_vals)
+            name (str): if not None, names the series and places legend
+            color (str): if not None, uses specified color to denote series
+        '''
 
         if len(x_vals) != len(y_vals):
             raise ValueError('Length of supplied X and Y values are not equal:'
@@ -30,23 +60,41 @@ def add_series(self, x_vals, y_vals, name=None, color=None):
             self._max_val = y_max
 
     def add_error_bars(self, error, label=None):
+        ''' Adds error bars, +/- the error relative to the 1:1 parity line
+
+        Args:
+            error (int, float): error value
+            label (str): if not None, adds the name/value to the legend
+        '''
 
         self._add_parity_line(offset=error)
         self._add_parity_line(offset=(-1 * error))
         if label is not None:
             self._add_label(label, error)
 
     def show(self):
+        ''' Shows the plot on-screen '''
 
         self._add_parity_line()
         plt.show()
 
     def save(self, filename):
+        ''' Saves the plot to a file
+
+        Args:
+            filename (str): path to desired save location/file
+        '''
 
         self._add_parity_line()
         plt.savefig(filename)
 
     def _add_parity_line(self, offset=0):
+        ''' Adds a 1:1 parity line
+
+        Args:
+            offset (int, float): if not 0, adds a +/- offset relative to y=0
+                when x=0 parity line
+        '''
 
         if offset < 0:
             direction = -1
@@ -63,6 +111,12 @@ def _add_parity_line(self, offset=0):
         )
 
     def _add_label(self, label, value):
+        ''' Adds a label and value to the plot's legend
+
+        Args:
+            label (str): name of the label
+            value (int, float): value of the label
+        '''
 
         string = '{}: '.format(label) + '%.3f' % value
         if self._labels is None:

ecnet/tools/project.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/tools/project.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions for predicting data using pre-existing .prj files

ecnet/utils/data_utils.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/utils/data_utils.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions/classes for loading data, saving data, saving results

ecnet/utils/error_utils.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/utils/error_utils.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions for error calculations

ecnet/utils/logging.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/utils/logging.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains logger used by ECNet

ecnet/utils/server_utils.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 #
 # ecnet/utils/server_utils.py
-# v.3.0.1
+# v.3.1.0
 # Developed in 2019 by Travis Kessler <[email protected]>
 #
 # Contains functions used by ecnet.Server

setup.py

@@ -2,7 +2,7 @@
 
 setup(
     name='ecnet',
-    version='3.0.1',
+    version='3.1.0',
     description='UMass Lowell Energy and Combustion Research Laboratory Neural'
                 ' Network Software',
     url='http://github.com/tjkessler/ecnet',