From 2eaf2f4239eeb5706be61480ad8d57714ef532bc Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 24 Mar 2023 23:28:08 +0300 Subject: [PATCH] Don't run opt/freq jobs for IRC species when restarting --- arc/scheduler.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index 991bf82f5a..56bffa07df 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -425,7 +425,7 @@ def __init__(self, self.run_sp_job(species.label) if self.job_types['rotors']: self.run_sp_job(species.label, level = self.scan_level) - if not self.job_types['opt']: # The user provided an optimized coordinets + if not self.job_types['opt']: # The user provided an optimized coordinates self.run_scan_jobs(species.label) elif ((species.initial_xyz is not None or species.final_xyz is not None) @@ -437,10 +437,12 @@ def __init__(self, if self.composite_method: # composite-related restart if not self.output[species.label]['job_types']['composite'] \ - and 'composite' not in list(self.job_dict[species.label].keys()): + and 'composite' not in list(self.job_dict[species.label].keys())\ + and not os.path.isfile(self.output[species.label]['paths']['geo']): # doing composite; composite hasn't finished and is not running; spawn composite self.run_composite_job(species.label) - elif 'composite' not in list(self.job_dict[species.label].keys()): + elif 'composite' not in list(self.job_dict[species.label].keys()) \ + and species.irc_label is None: # composite is done; do other jobs if not self.output[species.label]['job_types']['freq'] \ and 'freq' not in list(self.job_dict[species.label].keys()) \