From 19e262b9de63f9df39fc45d7ee13a38420d56d05 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 25 Mar 2019 12:33:49 -0400 Subject: [PATCH] Don't re-run conformers for a species if already present Don't generate coformers if their xyzs are available Don't calculate conformers energies if energies already given --- arc/scheduler.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index 8290655e0d..111dc5a286 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -308,7 +308,7 @@ def __init__(self, project, settings, species_list, composite_method, conformer_ # restart-related check are performed in run_scan_jobs() self.run_scan_jobs(species.label) elif not self.species_dict[species.label].is_ts and self.generate_conformers\ - and 'geo' not in self.output[species.label]: + and 'geo' not in self.output[species.label] and not species.conformers: self.species_dict[species.label].generate_conformers() else: # Species is loaded from a YAML file @@ -550,7 +550,7 @@ def run_conformer_jobs(self): """ for label in self.unique_species_labels: if not self.species_dict[label].is_ts and 'opt converged' not in self.output[label]['status']\ - and 'opt' not in self.job_dict[label]: + and 'opt' not in self.job_dict[label] and not self.species_dict[label].conformer_energies: self.save_conformers_file(label) if not self.testing: if len(self.species_dict[label].conformers) > 1: