fix output dict

ReactionMechanismGenerator · Oct 17, 2024 · 7b1114b · 7b1114b
1 parent 34f445b
commit 7b1114b
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/arc/scheduler.py b/arc/scheduler.py
@@ -2162,9 +2162,8 @@ def determine_most_stable_conformer(self, label, sp_flag=False):
                 self.species_dict[label].most_stable_conformer = xyzs_in_original_order.index(conformer_xyz)
                 logger.info(f'Conformer number {xyzs_in_original_order.index(conformer_xyz)} for species {label} is '
                             f'used for geometry optimization.')
-                if not sp_flag:
-                    self.output[label]['job_types']['conf_opt'] = True
-                elif sp_flag:
+                self.output[label]['job_types']['conf_opt'] = True
+                if sp_flag:
                     self.output[label]['job_types']['conf_sp'] = True
 
     def determine_most_likely_ts_conformer(self, label: str):