Add Support for Calculating Entropy When Forces and Coordinates Are Within Seperate Files #175
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- Update `.github/workflows/release.yaml` to bump `CITATION.cff` version and date-released automatically - Keep version in `__init__.py` and `CITATION.cff` in sync during releases - Fully automated in CI, no manaul edits needed
Bumps [softprops/action-gh-release](https://github.com/softprops/action-gh-release) from 2.4.1 to 2.4.2. - [Release notes](https://github.com/softprops/action-gh-release/releases) - [Changelog](https://github.com/softprops/action-gh-release/blob/master/CHANGELOG.md) - [Commits](softprops/action-gh-release@v2.4.1...v2.4.2) --- updated-dependencies: - dependency-name: softprops/action-gh-release dependency-version: 2.4.2 dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <support@github.com>
- `test_merges_forcefile_correctly`: verifies that coordinate and force universes are merged and loaded correctly - `test_converts_kcal_to_kj`: checks that forces are scaled by 4.184 when `kcal_force_units=True` - `test_logs_debug_messages`: ensures expected debug logs are emitted during force merge
harryswift01
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Nov 10, 2025
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harryswift01
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Thanks @skfegan, this looks like a great addition that will allow us to support even more file formats within CodeEntropy. I have added in a couple of tests to make sure we keep coverage up but I am more than happy to approve this, thank you!
harryswift01
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Summary
Adding options to allow for reading in forces from a separate trajectory file to the coordinates.
Changes
Impact