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launch sp job only during opt
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JintaoWu98 committed Oct 16, 2024
1 parent 6d4750b commit a64b6d6
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -558,7 +558,7 @@ def schedule_jobs(self):
successful_server_termination = self.end_job(job=job, label=label, job_name=job_name)
if successful_server_termination:
troubleshooting_conformer = self.parse_conformer(job=job, label=label, i=i)
if self.job_types['conf_sp'] and not troubleshooting_conformer:
if 'conf_opt' in job_name and self.job_types['conf_sp'] and not troubleshooting_conformer:
self.run_job(label=label,
xyz=self.species_dict[label].conformers[i],
level_of_theory=self.conformer_sp_level,
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