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f! fix the conf flow with the new entry "skip"
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JintaoWu98 committed May 21, 2024
1 parent a178b54 commit e9843d1
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions arc/species/conformers.py
Original file line number Diff line number Diff line change
Expand Up @@ -1235,11 +1235,11 @@ def get_force_field_energies_solvation(label: str,
content = dict()
for i in range(len(ff_xyzs)):
energy_geo_dict = read_yaml_file(os.path.join(ARC_child_path, 'output', f'{label}_multi_cluster_{i//species_per_job}_energy_geo_summary.yml'))
try:
if energy_geo_dict[f'{label}_multi_{i}']['energy'] != 'skip':
xyzs.append(energy_geo_dict[f'{label}_multi_{i}']['xyz'])
energies.append(energy_geo_dict[f'{label}_multi_{i}']['energy'])
content[f'{label}_multi_{i}'] = {'xyz': xyzs[-1], 'energy': energies[-1]}
except KeyError:
else:
continue
save_yaml_file(path=os.path.join(ARC_child_path, 'output', 'energy_geometry_summary.yml'), content=content)
logger.info(f'{label} conformer with solvation effect are spawned from a subprocess.')
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