Release Guide

Making a new release of MDPOW:

We make releases from develop (master is retired, eventually we'll rename develop into main):

Deployment to PyPi

Deployment is automated via GHA. GitHub is registered as trusted in PyP and testPyPi.

1. make sure that all issues for the mile stone have been addressed
2. finalize CHANGES
   • release date
   • check completeness
3. commit changes to develop and wait for CI to pass
4. Tag the release

   git tag -m "Release X.Y.Z" release-x.y.z
   git push --tags
   

   The tag will automatically trigger the TestPyPi deployment action and the release will show up in https://test.pypi.org/project/MDPOW/.
5. Test the release

   mamba create -n mdpowtest python=3.12 pytest gromacs cairosvg
   mamba activate mdpowtest
   pip install pybol
   pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple/ MDPOW
   pytest --pyargs mdpow
   

6. Create a release on GitHub from the tagged commit. Add notes, i.e., a condensed summary of CHANGES and typically a link to the CHANGES of the tagged release. Push as an announcement.

Finalize

12. Close milestone on GitHub
13. On develop, bump release in version.py and add next entry to CHANGES.