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4 changes: 4 additions & 0 deletions src/rxn_ca/workflow/jobs.py
Original file line number Diff line number Diff line change
Expand Up @@ -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.

Expand All @@ -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:
Expand Down Expand Up @@ -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.

Expand Down Expand Up @@ -109,6 +112,7 @@ def setup_reaction_library(
ensure_phases,
metastability_cutoff,
exclude_theoretical,
**entry_kwargs
)

# Optionally save reaction library to file
Expand Down