diff --git a/src/rxn_ca/workflow/jobs.py b/src/rxn_ca/workflow/jobs.py index fb1fc02..e8c67c6 100644 --- a/src/rxn_ca/workflow/jobs.py +++ b/src/rxn_ca/workflow/jobs.py @@ -20,6 +20,7 @@ def _build_reaction_library( ensure_phases: List[str] = None, metastability_cutoff: float = 0.1, exclude_theoretical: bool = True, + **entry_kwargs ) -> tuple: """Build phase set and reaction library for a chemical system. @@ -46,6 +47,7 @@ def _build_reaction_library( metastability_cutoff=metastability_cutoff, ensure_phases=ensure_phases or [], exclude_theoretical_phases=exclude_theoretical, + **entry_kwargs ) print(f"Got {len(entries)} entries for {chemical_system}") if ensure_phases: @@ -82,6 +84,7 @@ def setup_reaction_library( metastability_cutoff: float = 0.1, exclude_theoretical: bool = True, save_to_file: bool = True, + **entry_kwargs ) -> ReactionLibraryData: """Set up phase set and reaction library for a chemical system. @@ -109,6 +112,7 @@ def setup_reaction_library( ensure_phases, metastability_cutoff, exclude_theoretical, + **entry_kwargs ) # Optionally save reaction library to file