diff --git a/arc/species/conformers.py b/arc/species/conformers.py index 8349b193f3..e666782218 100644 --- a/arc/species/conformers.py +++ b/arc/species/conformers.py @@ -1233,9 +1233,9 @@ def get_force_field_energies_solvation(label: str, xyzs = list() energies = list() content = dict() - energy_geo_dict = read_yaml_file(os.path.join(ARC_child_path, 'output', f'{label}_multi_energy_geo_summary.yml')) for i in range(len(ff_xyzs)): - xyzs.append(parse_xyz_from_file(os.path.join(ARC_child_path, 'output', 'Species', f'{label}_multi_{i}', 'geometry', f'{label}_multi_{i}.xyz'))) + 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]} save_yaml_file(path=os.path.join(ARC_child_path, 'output', 'energy_geometry_summary.yml'), content=content)