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Introduction

This documentation provides a guide for pymatgen administrators.

Releases

The general procedure for releasing pymatgen comprises the following steps:

  1. Make sure all CI checks are green. We don't want to release known bugs.
  2. Update changelog.
  3. Run uv run invoke make-doc to update the HTML docs.
  4. Tag the latest commit with git tag v<yyyy.mm.dd>.
  5. Make a GitHub release with auto-generated release notes.
  6. Make sure the release action runs that publishes the new version to PyPI and conda-forge runs to completion.

Doing the release

First update the change log. The autogenerated change log is simply a list of commit messages since the last version. Make sure to edit the log for brevity and to attribute significant features to appropriate developers:

uv run invoke update-changelog

Then, do the release:

uv run invoke release

Double check that the releases are properly done on PyPI.