diff --git a/arc/scheduler.py b/arc/scheduler.py index 8d4c69ff4a..dc2435cf67 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -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. @@ -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 @@ -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