Add geometry optimization evaluation metrics#719
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Port Matbench Discovery scoring and artifact schemas without coupling evaluation to model execution or bundled prediction data.
Provide Matbench-compatible structure schemas, symmetry analysis, and aggregate metrics while keeping heavy dependencies optional.
Allow pytest framework filtering to select the imported Matbench Discovery suite.
Allow pytest framework filtering to select the imported Matbench Discovery suite.
Remove redundant copies and wrappers while preserving schema validation, metric semantics, and structure conversion behavior.
Consolidate energy preparation and fold overlapping regression tests without changing scoring behavior.
Wrap subset metrics with a schema version and Matbench Discovery source metadata so serialized outputs can evolve safely.
Add schema and Matbench Discovery version metadata to serialized geometry-optimization results.
ElliottKasoar
added
new benchmark
Note the schema and source version fields included in serialized evaluation output.
Note the schema, framework, and runtime versions included in serialized analysis output.
Accept only the versioned JSON list encoding and corrected symmetry columns defined by the new schema.
Route all public scoring and subset APIs through artifact masking and rounding, leaving raw helpers private.
Document parameters and return values required by the repository's numpydoc validation hook.
Document parameters and return values required by the repository's numpydoc validation hook.
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Summary
geo-optextraDependencies
Test plan
pytest -q tests/metrics/test_geo_opt_metrics.py tests/structure/test_symmetry.py(52 passed)