diff --git a/arc/scheduler.py b/arc/scheduler.py index a60a314582..6c59ea2545 100644 --- 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):