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Introduction

This documentation provides a guide for pymatgen administrators. The following assumes you are using miniconda or Anaconda.

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 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.

Initial setup

Pymatgen uses invoke to automate releases. You will also need sphinx and doc2dash.

pip install --upgrade invoke sphinx doc2dash

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:

invoke update-changelog

Then, do the release with the following sequence of commands (you can put them in a bash script in your PATH somewhere):

invoke release --notest --nodoc
invoke update-doc
python setup.py develop

Double check that the releases are properly done on Pypi. If you are releasing on a Mac, you should see a pymatgen.version.tar.gz and two wheels (Py37 and P). There will be a py37 wheel for Windows that is generated by Appveyor.

Materials.sh

Fork and clone the materials.sh. This repo contains the conda skeletons to build the conda versions for various matsci codes on the Anaconda matsci channel.

The first time this is run, you may need to pip install beautifulsoup4.

If you doing this for the first time, make sure conda-build and anaconda-client are installed:

conda install --yes conda-build anaconda-client

Update the pymatgen meta.yaml:

invoke update-pypi pymatgen

Build the mac versions manually:

invoke build-conda pymatgen

Commit and push to repo, which will build the Linux and Windows versions.

Check that the matsci channel versions are properly updated.