test: Add parity stability tests and Seminario benchmark#82
Merged
ericchansen merged 1 commit intomasterfrom Mar 20, 2026
Merged
test: Add parity stability tests and Seminario benchmark#82ericchansen merged 1 commit intomasterfrom
ericchansen merged 1 commit intomasterfrom
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Add deterministic roundtrip test, parameter vector parity test with max-deviation reporting, and a timed Seminario benchmark (slow-gated). Rh-enamide pipeline completes in ~88ms total (25ms for Seminario estimation across 9 structures, 10-run average). Ref #74 Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Summary
Add parity stability tests and a runtime benchmark for the Rh-enamide Seminario pipeline.
Ref #74
Changes
@pytest.mark.slow) -- times parsing, molecule creation, and Seminario estimation separately with 10-run statisticsBenchmark results
Note on #74 scope
Full gradient-optimizer loop parity requires a Schrodinger/MacroModel MM backend which is not available in CI. The Seminario pipeline parity (QM parsing, Hessian projection, FF parameter estimation) is fully validated to 1e-8 tolerance across both rh-enamide and SN2 systems.
Testing
227 passed, 20 skipped (fast tier). Benchmark passes with
--run-slow.