Merge branch 'updates' of github.com:pyiron/pyiron_potentialfit into updates

.ci_support/build_notebooks.sh

 #!/bin/bash
+# pyiron config 
+python .ci_support/pyironconfig.py
+
 # install
 bash binder/postBuild
 

.ci_support/pyironconfig.py

+import os
+
+
+def main():
+    current_path = os.path.abspath(os.path.curdir)
+    top_level_path = current_path.replace('\\', '/')
+    resource_path = os.path.join(current_path, "resources").replace('\\', '/')
+    pyiron_config = os.path.expanduser('~/.pyiron').replace('\\', '/')
+    if not os.path.exists(pyiron_config):
+        with open(pyiron_config, 'w') as f:
+            f.writelines(['[DEFAULT]\n',
+                          'TOP_LEVEL_DIRS = ' + top_level_path + '\n',
+                          'RESOURCE_PATHS = ' + resource_path + '\n'])
+    else:
+        print('config exists')
+
+
+if __name__ == '__main__':
+    main()

.pyiron

+[DEFAULT]
+TOP_LEVEL_DIRS = /home/jovyan
+RESOURCE_PATHS = /srv/conda/envs/notebook/share/pyiron, /home/jovyan/resources

binder/environment.yml

@@ -9,9 +9,9 @@ dependencies:
 - lammps =2021.02.10=*openmpi*_4
 - pyiron_atomistics =0.2.6
 - pyiron_base =0.2.2
-- pyiron_contrib =0.0.7
+- pyiron_contrib =0.0.8
 - pyiron_gpl =0.0.2
-- pyiron-data =0.0.12
+- pyiron-data =0.0.13
 - pymatgen =2021.3.4
 - nglview =2.7.7
 - structdbrest =0.0.1

datasets/export.csv

 ,id,status,chemicalformula,job,subjob,project,timestart,timestop,totalcputime,computer,hamilton,hamversion,parentid,masterid
-0,0,finished,,df1_A1_A2_A3_EV_elast_phon,/df1_A1_A2_A3_EV_elast_phon,Cu_training_archive/Cu_database,2021-02-08 10:33:52.341472,,,zora@cmti001#1,TrainingContainer,0.4,,
-1,1,finished,,df3_10k,/df3_10k,Cu_training_archive/Cu_database,2021-02-08 10:33:53.993230,,,zora@cmti001#1,TrainingContainer,0.4,,
-2,2,finished,,df2_1k,/df2_1k,Cu_training_archive/Cu_database,2021-02-08 10:33:54.435308,,,zora@cmti001#1,TrainingContainer,0.4,,
+2,0,finished,,df1_A1_A2_A3_EV_elast_phon,/df1_A1_A2_A3_EV_elast_phon,Cu_training_archive/Cu_database,2021-02-18 19:49:53.061360,,,zora@cmti001#1,TrainingContainer,0.4,,
+0,1,finished,,df3_10k,/df3_10k,Cu_training_archive/Cu_database,2021-02-18 19:49:55.496691,,,zora@cmti001#1,TrainingContainer,0.4,,
+3,2,finished,,df2_1k,/df2_1k,Cu_training_archive/Cu_database,2021-02-18 19:49:56.101883,,,zora@cmti001#1,TrainingContainer,0.4,,
+1,3,finished,,df4_2_5eV_25A3_8K,/df4_2_5eV_25A3_8K,Cu_training_archive/Cu_database,2021-02-18 19:49:57.547918,,,zora@cmti001#1,TrainingContainer,0.4,,