Skip to content

Commit

Permalink
Make output an arg of Scheduler
Browse files Browse the repository at this point in the history
  • Loading branch information
alongd committed Aug 11, 2024
1 parent df19d8f commit 47d3736
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion arc/scheduler.py
Original file line number Diff line number Diff line change
Expand Up @@ -164,6 +164,7 @@ class Scheduler(object):
ts_adapters (list, optional): Entries represent different TS adapters.
report_e_elect (bool, optional): Whether to report electronic energy. Default is ``False``.
skip_nmd (bool, optional): Whether to skip normal mode displacement check. Default is ``False``.
output (dict, optional): Output dictionary with status per job type and final QM file paths for all species.
Attributes:
project (str): The project's name. Used for naming the working directory.
Expand Down Expand Up @@ -257,6 +258,7 @@ def __init__(self,
ts_adapters: List[str] = None,
report_e_elect: Optional[bool] = False,
skip_nmd: Optional[bool] = False,
output: Optional[dict] = None,
) -> None:

self.project = project
Expand Down Expand Up @@ -287,7 +289,7 @@ def __init__(self,
self.freq_scale_factor = freq_scale_factor
self.ts_adapters = ts_adapters if ts_adapters is not None else default_ts_adapters
self.ts_adapters = [ts_adapter.lower() for ts_adapter in self.ts_adapters]
self.output = dict()
self.output = output or dict()
self.output_multi_spc = dict()
self.report_e_elect = report_e_elect
self.skip_nmd = skip_nmd
Expand Down

0 comments on commit 47d3736

Please sign in to comment.