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Merged
harryswift01 merged 15 commits into from
Nov 10, 2025
Merged

Add Python v3.14 Support for CodeEntropy #170

harryswift01 merged 15 commits into from
Nov 10, 2025

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@harryswift01
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@harryswift01 harryswift01 commented Oct 15, 2025 •
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Summary

This PR updates the CI and release workflows to include support for Python 3.14, ensuring CodeEntropy remains compatible with the latest Python release.

Changes

CI Pipeline Update

  • Added Python 3.14 to the python-version matrix in .github/workflows/project-ci.yaml.
  • Updated job steps to use Python 3.14 instead of 3.13 where applicable.
  • Included Python 3.14 in MDAnalysis compatibility tests.

Release Workflow Update

  • Updated .github/workflows/release.yaml to use Python 3.14 in setup steps for packaging and publishing.

Metadata Update

  • Added Programming Language :: Python :: 3.14 to the classifiers section in pyproject.toml to reflect support in PyPI metadata and GitHub badges.

Additional Unit Tests

  • Two new unit tests added due to upgrading some Pytest and Code Coverage versions:
    • test_assign_conformation_last_bin_peak: To ensure the last bin peaks are properly covered by the tests
    • test_update_force_torque_matrices_united_atom_increment: To ensure the increments in the force torque matrices are covered

Impact

  • Ensures CodeEntropy is tested against the latest Python release.
  • Improves forward compatibility and user confidence in using Python 3.14.
  • Keeps CI and release workflows aligned with current Python standards.

@harryswift01 harryswift01 added this to the v1.0.4 milestone Oct 15, 2025
@harryswift01 harryswift01 self-assigned this Oct 15, 2025
@harryswift01 harryswift01 added the feature request New feature or request label Oct 15, 2025
@harryswift01 harryswift01 linked an issue Oct 15, 2025 that may be closed by this pull request
Add Python 3.14 to CI Pipeline for Compatibility Testing #169
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@harryswift01 harryswift01 changed the title 169 add python 314 Add Python v3.14 Support for CodeEntropy Oct 15, 2025
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harryswift01 commented Oct 15, 2025

There is currently an MDAnalysis issue that is open relating to adding support for Python 3.14, Release v2.10

@orbeckst
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orbeckst commented Oct 15, 2025 •
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Thank you for contributing. It's not that simple, just changing 3.13 to 3.14. If you want to get involved in maintenance and deployment I encourage you to join our developer community and discuss on Discord. There's really much more to be done than I can easily put into a comment.

Also, for the future, please use meaningful titles and descriptions. "CodeEntropy" has nothing to do with MDAnalysis.

EDIT: Totally wrong comment from my end, SORRY!

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orbeckst commented Oct 15, 2025

Oops – I am SO sorry – my comment above was totally not appropriate!

I thought this was on MDAnalysis. Please accept my apologies!

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jimboid commented Oct 15, 2025

No worries. It's an easy mistake to make with how GH presents tagged things..

@IAlibay
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IAlibay commented Oct 18, 2025

Just FYI - a new MDAnalysis release (v2.10.0) with py3.14 support is now out. Do let us know if you stumble upon any issues.

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jimboid commented Oct 18, 2025

Thanks a lot Irfan! MDA truly is a pleasure to work with.

@harryswift01
update MDAnalysis version to 2.10.0 to support Python 3.14
48313f7
@harryswift01
update testing dependencies within pyproject.toml
1e3dc8b
@harryswift01
update pre-commit dependencies within pyproject.toml
328e159
@harryswift01
update required dependencies within pyproject.toml
5a631ea
@harryswift01
fix test_log_tables_rich_output test in relation to the updated `ri…
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…ch` dependency
@harryswift01
add a new test case test_assign_conformation_last_bin_peak to ensur…
162d315 
…e the last bin peak section of the `else` is covered in `assign_conformation`
@harryswift01
add a new test case `test_update_force_torque_matrices_united_atom_in…
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…crement` to ensure updates are correctly handled if key exists in `update_force_torque_matrices`
@harryswift01
add # pragma: no cover to main.py since upgrades to pytest
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@harryswift01
Merge branch 'main' of https://github.com/CCPBioSim/CodeEntropy into …
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…169-add-python-314
@harryswift01
update numpy dependency within pyproject.toml to v2.3.0
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@harryswift01
update waterEntropy dependency to v1.2.1 within pyproject.toml
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@harryswift01
Merge branch 'main' of https://github.com/CCPBioSim/CodeEntropy into …
a05f9b7 
…169-add-python-314
@harryswift01
update numpy and waterEntropy dependencies within `pyproject.toml…
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…` for Python `v3.14`
@harryswift01 harryswift01 requested a review from jimboid November 10, 2025 10:40
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jimboid approved these changes Nov 10, 2025
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Thanks for doing this Harry! Can you add the two new unit tests to your PR summary and then merge.

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harryswift01 commented Nov 10, 2025

Thanks for doing this Harry! Can you add the two new unit tests to your PR summary and then merge.

No worries at all, and good spot, I've just added that now.

@harryswift01 harryswift01 merged commit 17b5abd into main Nov 10, 2025
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@harryswift01 harryswift01 deleted the 169-add-python-314 branch November 10, 2025 10:52
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Add Python 3.14 to CI Pipeline for Compatibility Testing

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