Resolve inertia/COM issues (#35, #36, #37) - #73
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- #37: rename the non-snake_case inertia attributes `_eigenvalues_I` -> `_inertia_eigenvalues` and `_eigenvalues_I_SI` -> `_inertia_eigenvalues_si` (clears pylint C0103; no behaviour change). - #36: validate the principal moments of inertia against ASE's `get_moments_of_inertia` for a linear (CO2) and nonlinear (H2O) molecule, and assert the moments are translation-invariant (centre-of-mass relocation works). - #35: document that `System.coord()` returns the original input coordinates and that the centre-of-mass relocation is an internal detail of the thermo pipeline. Closes #35 Closes #36 Closes #37
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Hits 1487 1487
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Bundles three small, related inertia/centre-of-mass issues (separate PRs would conflict on
thermo.py/test_thermo.py)._eigenvalues_I→_inertia_eigenvaluesand_eigenvalues_I_SI→_inertia_eigenvalues_si(clears pylint C0103; pure rename, no behaviour change; the one test reference updated).get_moments_of_inertiafor a linear (CO₂) and nonlinear (H₂O) molecule (masses pinned to the tool's), plus a translation-invariance test proving the COM relocation makes the moments position-independent.System.coord()returns the original input coordinates and that the COM relocation is an internal detail of the thermo pipeline (Thermo._reloc_coord).Closes #35, closes #36, closes #37.
Full suite: 255 passed / 11 skipped.