From 06d6ccfa689dfead7080e4fed23ddf74d5d4f9fb Mon Sep 17 00:00:00 2001 From: jaeminy00 Date: Thu, 9 Apr 2026 14:23:06 -0700 Subject: [PATCH 1/3] added kwargs for jobflow library building --- src/rxn_ca/workflow/jobs.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/rxn_ca/workflow/jobs.py b/src/rxn_ca/workflow/jobs.py index fb1fc02..a28600b 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, + **kwargs_entry ) -> 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, + **kwargs_entry ) print(f"Got {len(entries)} entries for {chemical_system}") if ensure_phases: From 3018d250ae440ddfcb7cc1bfbd4334a29c72373c Mon Sep 17 00:00:00 2001 From: jaeminy00 Date: Thu, 9 Apr 2026 14:28:54 -0700 Subject: [PATCH 2/3] fixed typo --- src/rxn_ca/workflow/jobs.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/rxn_ca/workflow/jobs.py b/src/rxn_ca/workflow/jobs.py index a28600b..99e03f0 100644 --- a/src/rxn_ca/workflow/jobs.py +++ b/src/rxn_ca/workflow/jobs.py @@ -20,7 +20,7 @@ def _build_reaction_library( ensure_phases: List[str] = None, metastability_cutoff: float = 0.1, exclude_theoretical: bool = True, - **kwargs_entry + **entry_kwargs ) -> tuple: """Build phase set and reaction library for a chemical system. @@ -47,7 +47,7 @@ def _build_reaction_library( metastability_cutoff=metastability_cutoff, ensure_phases=ensure_phases or [], exclude_theoretical_phases=exclude_theoretical, - **kwargs_entry + **entry_kwargs ) print(f"Got {len(entries)} entries for {chemical_system}") if ensure_phases: From 4d7fb76ef7f0dcc218a47edbac419816c7f875cc Mon Sep 17 00:00:00 2001 From: jaeminy00 Date: Thu, 9 Apr 2026 14:33:01 -0700 Subject: [PATCH 3/3] added entry_kwargs to the @job decorated setup_reaction_library as well --- src/rxn_ca/workflow/jobs.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/rxn_ca/workflow/jobs.py b/src/rxn_ca/workflow/jobs.py index 99e03f0..e8c67c6 100644 --- a/src/rxn_ca/workflow/jobs.py +++ b/src/rxn_ca/workflow/jobs.py @@ -84,6 +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. @@ -111,6 +112,7 @@ def setup_reaction_library( ensure_phases, metastability_cutoff, exclude_theoretical, + **entry_kwargs ) # Optionally save reaction library to file