Commit edbedb3a authored by Niklas Leimeroth's avatar Niklas Leimeroth
Browse files

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

parents f4e2d113 4da527b7
#!/bin/bash
# pyiron config
python .ci_support/pyironconfig.py
# install
bash binder/postBuild
......
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()
[DEFAULT]
TOP_LEVEL_DIRS = /home/jovyan
RESOURCE_PATHS = /srv/conda/envs/notebook/share/pyiron, /home/jovyan/resources
......@@ -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
......
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,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,,
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