Release Process

This document outlines the standardized process for releasing new versions of synth-nmr to PyPI.

Automated Deployment Script

We use a unified publish.sh script to handle the build, test validation, and PyPI upload steps cleanly. This prevents human error and ensures that a release cannot happen if the tests or build steps fail.

1. Bump the Version

Before deploying, ensure you have bumped the version number in both pyproject.toml and synth_nmr/__init__.py.

2. Update the Changelog

Log the new features and bug fixes in CHANGELOG.md under the new version header.

3. Run the Publish Script

You can deploy to the Test PyPI environment to verify the build:

./publish.sh test

When you are ready to push to Production PyPI:

./publish.sh prod

The script will automatically: 1. Extract the current version from pyproject.toml. 2. Run the entire pytest suite. It will immediately abort if any tests fail. 3. Clean out old /dist and /build directories. 4. Build the modern .whl and .tar.gz distributions. 5. Prompt you for a final confirmation before pushing to PyPI.

4. Tag the Release

Once published, commit the version bump and tag it on GitHub:

git add pyproject.toml synth_nmr/__init__.py CHANGELOG.md
git commit -m "chore(release): bump version to vX.Y.Z"
git tag vX.Y.Z
git push origin master
git push origin vX.Y.Z