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Define output dict for multi species in main.py
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f! add arg
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JintaoWu98 committed Feb 15, 2024
1 parent 1f561ed commit 688f960
Showing 1 changed file with 6 additions and 0 deletions.
6 changes: 6 additions & 0 deletions arc/main.py
Original file line number Diff line number Diff line change
Expand Up @@ -154,6 +154,8 @@ class ARC(object):
trsh_ess_jobs (bool, optional): Whether to attempt troubleshooting failed ESS jobs. Default is ``True``.
output (dict, optional): Output dictionary with status and final QM file paths for all species.
Only used for restarting.
output_multi_spc (dict, optional): Output dictionary with status and final QM file paths for the multi species.
Only used for restarting.
running_jobs (dict, optional): A dictionary of jobs submitted in a precious ARC instance, used for restarting.
ts_adapters (list, optional): Entries represent different TS adapters.
report_e_elect (bool, optional): Whether to report electronic energy. Default is ``False``.
Expand All @@ -180,6 +182,8 @@ class ARC(object):
Job types not defined in adaptive levels will have non-adaptive (regular) levels.
output (dict): Output dictionary with status and final QM file paths for all species. Only used for restarting,
the actual object used is in the Scheduler class.
output_multi_spc (dict): Output dictionary with status and final QM file paths for the multi species.
Only used for restarting, the actual object used is in the Scheduler class.
bac_type (str): The bond additivity correction type. 'p' for Petersson- or 'm' for Melius-type BAC.
``None`` to not use BAC.
arkane_level_of_theory (Level): The Arkane level of theory to use for AEC and BAC.
Expand Down Expand Up @@ -258,6 +262,7 @@ def __init__(self,
opt_level: Optional[Union[str, dict, Level]] = None,
orbitals_level: Optional[Union[str, dict, Level]] = None,
output: Optional[dict] = None,
output_multi_spc: Optional[dict] = None,
project: Optional[str] = None,
project_directory: Optional[str] = None,
reactions: Optional[List[Union[ARCReaction, Reaction]]] = None,
Expand Down Expand Up @@ -291,6 +296,7 @@ def __init__(self,
if not os.path.exists(self.project_directory):
os.makedirs(self.project_directory)
self.output = output
self.output_multi_spc = output_multi_spc
self.standardize_output_paths() # depends on self.project_directory
self.running_jobs = running_jobs or dict()
for jobs in self.running_jobs.values():
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