diff --git a/biosim_extractor/metadata/populatemetadata.py b/biosim_extractor/metadata/populatemetadata.py index a0f64fe..4a081b8 100644 --- a/biosim_extractor/metadata/populatemetadata.py +++ b/biosim_extractor/metadata/populatemetadata.py @@ -8,6 +8,8 @@ import json from typing import Any, Dict +from biosim_schema.utils.paths import engine_mappings_path, schema_yaml_path + from biosim_extractor.amber.amberlog import AmberLogParser from biosim_extractor.gromacs.gromacslog import GromacsLogParser from biosim_extractor.helpers.metadata_utils import round_floats @@ -612,6 +614,11 @@ def main(): """Entry point: parse args, resolve schema sources, run pipeline, validate, write output.""" args = parse_args() + # use schema if paths not set + if not args.mappingschema or not args.biosimschema: + mapping_path = engine_mappings_path() + biosim_path = schema_yaml_path() + mapping_path, biosim_path = resolve_schema_inputs(args) populator = MetadataPopulator( diff --git a/pyproject.toml b/pyproject.toml index c56001c..b643032 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -39,6 +39,7 @@ dependencies = [ "rdkit>=2025.9.5", "linkml==1.11.1", "xxhash>=3.6,<5", + "biosim_schema>=1.0,<2.0", ] [project.urls]