test: Add end-to-end Seminario validation for ethane#81
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ericchansen merged 1 commit intomasterfrom Mar 20, 2026
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34 tests covering the full .fchk -> Hessian -> Seminario -> ForceField pipeline using ethane GS (staggered) and TS (eclipsed) at B3LYP/6-31G(d). Tests cover: - .fchk parsing (atom count, Hessian shape, symmetry) - Bond/angle detection (connectivity, element counts) - Individual Seminario projections against reference fixture - Full pipeline averaged parameters against reference - GS vs TS chemical sanity (TS C-C longer/weaker, reasonable ranges) - Multi-molecule averaging (GS+TS combined) Closes #73 Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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- Validate method param in invert_ts_curvature; raise ValueError for unsupported values instead of silently falling through to Method C - Remove bogus element-wise >= 0 check on Hessian matrix (off-diagonal coupling constants are routinely negative; this fired false warnings) - Change detect_problematic_params/lock_params to use canonical param keys instead of fragile list indices - Clarify lock_params docstring: it copies values but does not freeze params during optimization (honest about current limitation) - Fix docstring units: Cartesian Hessian eigenvalues, not mass-weighted - Use natural sort for Jaguar .in file glob in parity tests - Remove unnecessary from __future__ import annotations in test files - Add literature-validated force constant range tests for ethane Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
ericchansen
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that referenced
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Mar 20, 2026
- Validate method param in invert_ts_curvature; raise ValueError for unsupported values instead of silently falling through to Method C - Remove bogus element-wise >= 0 check on Hessian matrix (off-diagonal coupling constants are routinely negative; this fired false warnings) - Change detect_problematic_params/lock_params to use canonical param keys instead of fragile list indices - Clarify lock_params docstring: it copies values but does not freeze params during optimization (honest about current limitation) - Fix docstring units: Cartesian Hessian eigenvalues, not mass-weighted - Use natural sort for Jaguar .in file glob in parity tests - Remove unnecessary from __future__ import annotations in test files - Add literature-validated force constant range tests for ethane Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Summary
Add 34 end-to-end Seminario validation tests using ethane
.fchkHessians (GS staggered + TS eclipsed, B3LYP/6-31G(d)).Closes #73
Changes
New files
test/integration/test_ethane_seminario.py-- 34 tests across 7 test classestest/fixtures/seminario_parity/ethane_reference.json-- reference force constants and equilibriaTest coverage
TestFchkParsingTestBondDetectionTestIndividualBondsTestIndividualAnglesTestFullPipelineTestGSvsTSComparisonTestMultiMoleculeAveragingTesting
All 225 tests pass (34 new + 191 existing), ruff clean.