From 0c08a1c91fab4b83f4f83ab5c028df1e6b8ebbda Mon Sep 17 00:00:00 2001 From: Jintao Date: Tue, 9 Apr 2024 11:46:50 +0300 Subject: [PATCH] f! skip the unrun species for conf summary --- arc/species/conformers.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/arc/species/conformers.py b/arc/species/conformers.py index e666782218..b8d379e64c 100644 --- a/arc/species/conformers.py +++ b/arc/species/conformers.py @@ -1235,9 +1235,12 @@ 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')) - 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]} + try: + 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: + 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.') return xyzs, energies