Implement release workflow to use CCPBioSim-Python-Template

[harryswift01]

Summary

This PR introduces a fully automated release workflow using GitHub Actions. The workflow provides version validation, automated pull-request creation, tagging, GitHub Releases, and PyPI publication, streamlining and securing the entire release process.

In addition, the workflow is compatible with Zenodo’s “flip-the-switch” integration, meaning that once Zenodo archiving is enabled, every GitHub Release generated by this workflow will automatically trigger a Zenodo deposition.

Changes

Add .github/workflows/release.yaml

This new workflow implements a multi-stage automated release pipeline:

Version Checks

• Validates user-provided version input through workflow_dispatch.
• Compares the requested version against the latest version on PyPI using semver, preventing accidental downgrades or duplicate versions.

Version Preparation

• Updates the package version inside __init__.py.
• Updates CITATION.cff version and date-released field (if present).
• Automatically creates a pull request containing the version bump.
• Auto-approves and merges the generated PR using automation.

Tag Creation

• Generates and pushes a Git tag corresponding to the new version.

GitHub Release

• Creates a GitHub Release using the newly created tag.
• Automatically generates release notes.

PyPI Publication

• Builds and publishes the package to PyPI using flit.
• Uses the PYPI_API_TOKEN secret for authentication.

Zenodo Compatibility

• Zenodo’s GitHub integration (“flip the switch”) can be enabled at any time.
• Once enabled, each GitHub Release produced by this workflow will automatically be archived by Zenodo, creating a citable DOI for every release version.
• No further changes to this workflow are required to support Zenodo.

Impact

• Fully automates version bumping, tagging, and publishing workflows.
• Reduces human error in version handling and release preparation.
• Ensures consistent, traceable, and reproducible releases.
• Minimises maintenance burden by integrating all steps into CI/CD.
• Creates automatic GitHub Releases that can also produce Zenodo DOIs when the integration is enabled.
• Provides a seamless path from version request → PR → tag → GitHub Release → PyPI publish → (optional) Zenodo archive.