diff --git a/arc/scheduler.py b/arc/scheduler.py index 848485cc81..7220b0da9c 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -882,6 +882,7 @@ def parse_composite_geo(self, label, job): self.species_dict[label].final_xyz = get_xyz_string(xyz=coord, number=number) self.output[label]['status'] += 'composite converged; ' self.output[label]['composite'] = os.path.join(job.local_path, 'output.out') + self.species_dict[label].opt_level = self.composite_method rxn_str = '' if self.species_dict[label].is_ts: rxn_str = ' of reaction {0}'.format(self.species_dict[label].rxn_label) @@ -903,7 +904,6 @@ def parse_composite_geo(self, label, job): return True # run freq / scan jobs on this optimized geometry elif not self.species_dict[label].is_ts: self.troubleshoot_negative_freq(label=label, job=job) - self.species_dict[label].opt_level = self.composite_method if job.job_status[1] != 'done' or not freq_ok: self.troubleshoot_ess(label=label, job=job, level_of_theory=job.level_of_theory, job_type='composite') return False # return ``False``, so no freq / scan jobs are initiated for this unoptimized geometry