Merge branch 'main' into cp2k

pyiron · Dec 19, 2022 · 14a7304 · 14a7304
2 parents da0b20f + da3a458
commit 14a7304
Show file tree

Hide file tree

Showing 3 changed files with 16 additions and 15 deletions.
diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
@@ -5,15 +5,15 @@ dependencies:
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib =3.6.1
-- numpy =1.23.4
-- pyiron_base =0.5.26
-- pyiron_atomistics =0.2.58
+- matplotlib =3.6.2
+- numpy =1.23.5
+- pyiron_base =0.5.30
+- pyiron_atomistics =0.2.61
 - pyparsing =3.0.9
 - scipy =1.9.3
-- seaborn =0.12.0
+- seaborn =0.12.1
 - scikit-image =0.19.3
 - randspg =0.0.1
-- boto3 =1.24.96
-- moto =4.0.8
-- pycp2k =0.2.2
+- boto3 =1.26.32
+- moto =4.0.12
+- pycp2k =0.2.2
diff --git a/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py b/pyiron_contrib/atomistics/atomistics/job/trainingcontainer.py
@@ -210,6 +210,7 @@ def collect_output(self):
     def run_static(self):
         if self.input.save_neighbors:
             self.get_neighbors()
+            self.to_hdf()
         self.status.finished = True
 
     def run_if_interactive(self):

diff --git a/setup.py b/setup.py
@@ -31,17 +31,17 @@
     keywords='pyiron',
     packages=find_packages(exclude=["*tests*"]),
     install_requires=[        
-        'matplotlib==3.6.1',
-        'numpy==1.23.4',
-        'pyiron_base==0.5.26',
+        'matplotlib==3.6.2',
+        'numpy==1.23.5',
+        'pyiron_base==0.5.30',
         'scipy==1.9.3',
-        'seaborn==0.12.0',
+        'seaborn==0.12.1',
         'pyparsing==3.0.9'
     ],
     extras_require={
         'atomistic': [
             'ase==3.22.1',
-            'pyiron_atomistics==0.2.58',
+            'pyiron_atomistics==0.2.61',
             'pycp2k==0.2.2',
         ],
         'fenics': [
@@ -50,8 +50,8 @@
         ],
         'image': ['scikit-image==0.19.3'],
         'generic': [
-            'boto3==1.24.96',
-            'moto==4.0.8'
+            'boto3==1.26.32', 
+            'moto==4.0.12'
         ],
     },
     cmdclass=versioneer.get_cmdclass(),