Add Matbench diatomic evaluation metrics - #718
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Extend the existing diatomics benchmark with reference-free and PBE-relative metrics while preserving legacy scoring behavior.
Allow pytest framework filtering to select the imported Matbench Discovery suite.
Remove redundant finite checks, condense schema validation, and fold overlapping adapter tests while preserving coverage.
ElliottKasoar
added
new benchmark
Add schema and Matbench Discovery version metadata to serialized diatomic metric results.
Require the canonical force tensor shape and hyphenated curve section names defined by the new schema.
Use typing-extensions for NotRequired so diatomic analysis imports under every supported Python version.
Document parameters and return values required by the repository's numpydoc validation hook.
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Summary
Test plan
pytest -q tests/metrics/diatomics(53 passed)