Stabilise vibrational regression calculations - #333

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harryswift01 wants to merge 10 commits into

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313-numerical-stability

Commits on May 8, 2026

fix(entropy): use symmetric eigensolver for covariance matrices
harryswift01
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Revert "fix(entropy): use symmetric eigensolver for covariance matrices"
harryswift01
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fix(levels): process reduced trajectory frames explicitly
harryswift01
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fix(levels): make group index mapping deterministic
harryswift01
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fix(levels): reduce force and torque outputs deterministically
harryswift01
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fix(levels): process grouped molecules deterministically
harryswift01
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fix(levels): reduce force-torque outputs deterministically
harryswift01
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ci(regression): warm up systems before baseline comparison
harryswift01
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Revert "ci(regression): warm up systems before baseline comparison"
harryswift01
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fix(levels): separate force and torque covariance frame counts
harryswift01
committed