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Contributing.md

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The development of spglib is managed on the develop branch of github spglib repository.

  • Github issues is the place to discuss about spglib issues.
  • Github pull request is the place to request merging source code.

Local checks

We provide integration with pre-commit to ensure some good practices before submitting a PR. We encourage contributors to set it up on their local environment, e.g.:

$ pip install pre-commit
$ pre-commit install

This installs pre-commit hooks, so make sure you set it up before committing. Alternatively, you can manually run it for debug purposes:

$ pre-commit run --all-files

Make sure you have necessary tools installed (clang-format,clang-tidy), e.g.

# dnf install clang-tools-extra

Consult .pre-commit-config.yaml for advanced standard changes.

Releasing a new Spglib version

  1. Update ChangeLog.md
  2. Push a corresponding tag, or notify the contributors of the request
    • For official release, push a tag with the appropriate version, e.g. v2.1.0.
      • This will update the release package on PyPI.
    • For pre-releases, include a -rcX suffix to the tag, e.g. v2.1.0-rc1.
      • This will update the package on TestPyPI automatically
    • For testing, you can push a tag with suffix -test to your personal fork, or create a PR to test-PyPi-action branch
      • This will perform the wheel building tests that we use for release. Note that these builds are very time-consuming, so we encourage you to use the tag approach to trigger these tests.
      • Link in the PR the most recent Github Action run
      • If you are using the PR approach to test-PyPi-action approach, make sure to change the target branch at the end
      • This will not attempt to upload to PyPI, but the artifacts will still be generated.
  3. Notify the packaging contributors

Note that scikit-build-core does not yet support dynamic variables for the updating pyproject.toml (follow progress at the upstream issues #172 and #116). Currently, the PyPI release versions and releases candidates is dynamically calculated from commit tag.