Releasing to PyPI¶

To publish a new release just tag a commit on main and push the tag.

I've defined a github workflow (publish.yaml) that gets triggered when a tag starting with v is pushed. The package version is derived from the tag by setuptools_scm, then the workflow builds the package and uploads it to PyPI.

1. How to choose the version¶

We're gonna follow semantic versioning in the form vMAJOR.MINOR.PATCH (e.g. v0.3.0).

PATCH — bug fixes only, no API changes.
MINOR — new features (but should be backwards compatible).
MAJOR — breaking API changes (or to declare a stable build 1.0).

If you wanna see the last released version:

git tag --sort=-v:refname | head -1

2. Tag and push¶

Make sure you are in main and it's up to date (pull the latest changes)

# Create tag (with whatever version)
git tag v0.6.7

# Push the tag (triggers the publish workflow)
git push origin v0.6.7

After this, the Github Actions workflow will automatically build and publish it to PyPI.

3. Verify¶

Check new version got published pypi.org/project/qemcmc.
Or can just test with a fresh install or upgrade:

pip install --upgrade qemcmc

Backend details (in case i forget how it works in the future :D)¶

Versioning — pyproject.toml sets dynamic = ["version"] with [tool.setuptools_scm], so the version is read straight from the git tag at build time. Don't need to manually change version anywhere else apart from the creation of the tag.
Publishing — publish.yaml runs on any pushed tag matching v* and builds the package with python -m build.