Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

A few patches to the restart #621

Merged
merged 3 commits into from
Mar 25, 2023
Merged

A few patches to the restart #621

Changes from 2 commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
fb22426
Don't run a rotor job if the output file exists
alongd Mar 24, 2023
2eaf2f4
Don't run opt/freq jobs for IRC species when restarting
alongd Mar 24, 2023
d90afa9
Merge branch 'main' into restart
kfir4444 Mar 25, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 8 additions & 4 deletions arc/scheduler.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand All @@ -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()) \
Expand Down Expand Up @@ -1247,6 +1249,8 @@ 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 +1281,7 @@ 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