Change of axis for moment of inertia calculation. #228
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Bumps [actions/checkout](https://github.com/actions/checkout) from 5 to 6. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](actions/checkout@v5...v6) --- updated-dependencies: - dependency-name: actions/checkout dependency-version: '6' dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 6.0.0 to 6.1.0. - [Release notes](https://github.com/actions/setup-python/releases) - [Commits](actions/setup-python@v6.0.0...v6.1.0) --- updated-dependencies: - dependency-name: actions/setup-python dependency-version: 6.1.0 dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]>
…first axis and so on
…ed for the torque calculation. Rotational axes are already sorted either due to sorting within the MDAnalysis function or from being bond-derived axes with a fixed order. This ensures that axis directions are consistent and that coordinate systems used for the torques and moments of inertia are consistent
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Summary
This PR closes issue #178, related to the odd values of the rovibrational entropy terms due to the moment of inertia not using the appropriate axes.
Changes
Impact