f! correct the path for summary

JintaoWu98 · Apr 9, 2024 · a86c65a · a86c65a
1 parent 8884084
commit a86c65a
Showing 1 changed file with 2 additions and 2 deletions.
diff --git 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)