From b7778b7648aa17fe8490b34355bddba04a6174c0 Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 28 Mar 2019 14:57:02 -0400 Subject: [PATCH] Make sure we get initial_xyz from conformers_path before running optimization (or composite) --- arc/scheduler.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index f3c6c3c749..1d9567d17c 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -328,10 +328,11 @@ def schedule_jobs(self): for species in self.species_dict.values(): if not species.initial_xyz and not species.final_xyz and species.conformers and species.conformer_energies: self.determine_most_stable_conformer(species.label) - if self.composite_method: - self.run_composite_job(species.label) - else: - self.run_opt_job(species.label) + if species.initial_xyz is not None: + if self.composite_method: + self.run_composite_job(species.label) + else: + self.run_opt_job(species.label) if self.generate_conformers: self.run_conformer_jobs() while self.running_jobs != {}: # loop while jobs are still running