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A few patches to the restart #621

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Mar 25, 2023
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Don't run a rotor job if the output file exists
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alongd committed Mar 24, 2023
commit fb22426ce999b5e97d78ccb8a8f1506bebc61f5e
4 changes: 3 additions & 1 deletion arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -1247,6 +1247,8 @@ def run_scan_jobs(self, label: str):
"""
if self.job_types['rotors'] and isinstance(self.species_dict[label].rotors_dict, dict):
for i, rotor in self.species_dict[label].rotors_dict.items():
if rotor['scan_path'] and os.path.isfile(rotor['scan_path']):
continue
# Since this function is relevant for in multiple cases, all cases are listed for debugging
# [have not started] success = None, and scan_path = ''
# [first time calculating] success = None, and scan_path = ''
Expand Down Expand Up @@ -1277,7 +1279,7 @@ def run_scan_jobs(self, label: str):
continue
directed_scan_type = rotor['directed_scan_type'] if 'directed_scan_type' in rotor else ''

if directed_scan_type:
if directed_scan_type != 'ess':
# This is a directed scan.
# Check that this job isn't already running on the server (from a restarted project).
if 'directed_scan' not in self.job_dict[label].keys():
Expand Down