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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. Generate and commit the changelog and HTML docs.
  3. Tag and push the clean release commit.
  4. Publish the GitHub release from that tag.
  5. Make sure the release action publishes the new version to PyPI and conda-forge runs to completion.

Doing the release

First update and commit the changelog and generated HTML docs. The autogenerated changelog 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
uv run invoke make-doc
git add docs
git commit -m "Update changelog and docs"

Then create and push the release tag, and create its GitHub Release:

uv run invoke release

The package version is derived from the tag, so the tagged commit must have a clean working tree. The GitHub Release workflow builds and publishes the artifacts. Double check that the releases are properly done on PyPI.