From a64b6d6ae63d642e79d41b0ac50fbd4d7c976adc Mon Sep 17 00:00:00 2001 From: Jintao Date: Wed, 16 Oct 2024 20:01:47 +0800 Subject: [PATCH] launch sp job only during opt --- arc/scheduler.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index 10f932e7c1..2acced5d8a 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -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,