Add input-validation and deterministic edge-case tests - #31
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Line/branch coverage was already 100%, but that only meant every assert's success path had run — nothing exercised the failure path of commonChecks()/polyfc()/polyc()'s shape checks, and every existing test used random fuzzed inputs with no fixed-point regression check or valency=1 boundary case. - test_validation.py: confirms malformed inputs (mismatched Rtot/Kav shapes, non-2D Kav/Cplx, mismatched LigC/Ctheta sizes) raise AssertionError from commonChecks()/polyfc()/polyc(). - test_edge_cases.py: pins polyfc() at f=1 to the closed-form Langmuir isotherm, adds a fixed-input regression check, and checks Rbound is monotonic in Rtot. While adding the shape-mismatch tests, found that commonChecks() checked `Rtot.size == Kav.shape[1]` before `Kav.ndim == 2`, so a non-2D Kav raised an opaque IndexError instead of the intended AssertionError. Reordered the checks so malformed input fails on the assertion that actually describes the problem.
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Summary
Line/branch coverage was already 100%, but that only meant every assert's success path had run, and every existing test used randomized inputs with no fixed-point regression or boundary-value check. Added:
valentbind/test/test_validation.py— confirms malformed inputs (mismatchedRtot/Kavshapes, non-2DKav/Cplx, mismatchedLigC/Cthetasizes) raiseAssertionErrorfromcommonChecks()/polyfc()/polyc().valentbind/test/test_edge_cases.py— pinspolyfc()atf=1against the closed-form Langmuir isotherm, adds a fixed-input regression check, and checksRboundis monotonic inRtot.Bug fix found along the way:
commonChecks()checkedRtot.size == Kav.shape[1]beforeKav.ndim == 2, so passing a non-2DKavraised an opaqueIndexErrorinstead of the intendedAssertionError. Reordered the two checks so malformed input fails on the assertion that actually explains the problem.Test plan
uv run pytest --cov=valentbind --cov-branch— 14 passed, 100% coverageuv run ruff check ./uv run ruff format --check .passuvx ty check valentbindpasses