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Test regression suite against MDAnalysis pre-release - #438

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harryswift01 wants to merge 10 commits into

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Commits on Oct 5, 2026

fix: use scale-relative tolerance for null-mode filtering in vibrational entropy
harryswift01
committed
182cda5

Commits on Oct 6, 2026

Merge remote-tracking branch 'origin/main' into 436-general-review-numerical-robustness
harryswift01
committed
7b3af1b

Commits on Oct 7, 2026

fix(axes): update all instances of `np.linalg.eig` to `np.linalg.eigh`
harryswift01
committed
65f1c38
tests(regression): update baselines with switch from `np.linalg.eig` to `np.linalg.eigh`
harryswift01
committed
15fb2a2
ci(workflows): add pre-release of MDA 2.11
harryswift01
committed
89a4bcb
ci(workflows): remove MDA 2.11 pre-release step
harryswift01
committed
73175f1
tests(regression): update baselines with CodeEntropy dependencies
harryswift01
committed
1cd1784
fix(axes): use eigh-based principal axes instead of MDAnalysis principal_axes
harryswift01
committed
0d86e21
fix(axes): make principal axes independent of eigenvector choice
harryswift01
committed
af171ec
tests(regression): update all baselines
harryswift01
committed
def8b23