Merge pull request #32 from davidkastner/fix_atomwiseESPptch

Fixed partial charge function
davidkastner · May 29, 2024 · e336255 · e336255
2 parents 3fe7fc2 + 8c8d009
commit e336255
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/pyef/analysis.py b/pyef/analysis.py
@@ -1048,7 +1048,7 @@ def getpartialchgs(self, charge_types, lst_atom_idxs, partial_chg_filename):
                         atmrad_src = "/opt/Multiwfn_3.7_bin_Linux_noGUI/examples/atmrad"
                         copy_tree(atmrad_src, results_dir + 'atmrad/')
                     try:
-                        for atom_idx in lst_atom_idxs
+                        for atom_idx in lst_atom_idxs:
                             [atom_type, partial_charge_atom] = Electrostatics.getAtomInfo(full_file_path, atom_idx)
                             results_dict[f'{key} Charge {atom_idx} {atom_type}'] = partial_charge_atom
                     except Exception as e:
@@ -1066,7 +1066,7 @@ def getpartialchgs(self, charge_types, lst_atom_idxs, partial_chg_filename):
                         new_name = 'final_optim_' +key+'.txt'
                         os.rename('final_optim.chg', new_name)
 
-                        for atom_idx in lst_atom_idxs
+                        for atom_idx in lst_atom_idxs:
                             [atom_type, partial_charge_atom] = Electrostatics.getAtomInfo(full_file_path, atom_idx)
                             results_dict[f'{key} Charge {atom_idx} {atom_type}'] = partial_charge_atom