From 1de1c44067d1f4e4fb3965247eba74dd16cb4abe Mon Sep 17 00:00:00 2001 From: Jintao Date: Thu, 3 Oct 2024 16:20:52 +0800 Subject: [PATCH] redefine `conformer_jobs_done` --- arc/scheduler.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index a7b395a48c..9255e4e16c 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -532,7 +532,7 @@ def schedule_jobs(self): self.run_opt_job(species.label, fine=self.fine_only) self.run_conformer_jobs() self.spawn_ts_jobs() # If all reactants/products are already known (Arkane yml or restart), spawn TS searches. - conformer_jobs_done = False if self.conformer_opt_level is not None else True + conformer_jobs_done = False if self.job_types['conformers'] else True while self.running_jobs != {}: self.timer = True for label in self.unique_species_labels: