Contributing to `chemparseplot`¶

Thank you for considering contributing to chemparseplot! We appreciate your interest in making this project better.

Code of Conduct¶

Please read and adhere to our Code of Conduct to maintain a safe, welcoming, and inclusive environment.

Types of Contributions¶

We welcome various forms of contributions:

Bug Reports: Feel free to report any bugs you encounter.
Documentation: Typos, clarity issues, or missing guides—your help is welcome here.
Feature Discussions/Requests: Got an idea? Open an issue to discuss its potential.
Code Contributions: All code contributions are welcome.

Using Co-Authored-By in Git Commits¶

We encourage the use of co-authored commits for collaborative efforts. This helps in giving credit to all contributors for their work.

Co-authored-by: name <name@example.com>
Co-authored-by: another-name <another-name@example.com>

Development¶

This project uses uv as the primary development tool with hatchling + hatch-vcs for building and versioning.

Setup¶

# Install in development mode with test and plotting dependencies
uv sync --extra test --extra plot

# Run tests
uv run pytest --cov=chemparseplot tests

The rgpycrumbs dependency is resolved from git via [tool.uv.sources] in pyproject.toml, so uv sync automatically fetches the latest version from the main branch.

Pre-commit¶

A pre-commit job is set up on CI to enforce consistent styles. It is advisable to set it up locally as well using pipx for isolation:

# Run before committing
pipx run pre-commit run --all-files
# Or install the git hook to enforce this
pipx run pre-commit install

README¶

The readme file is generated from readme_src.org via:

./scripts/org_to_md.sh readme_src.org readme.md

Versioning¶

Versions are derived automatically from git tags via hatch-vcs (setuptools-scm). There is no manual version field; the version is the latest tag (e.g. v1.0.0 → 1.0.0). Between tags, dev versions are generated automatically (e.g. 1.0.1.dev3+gabcdef).

Release Process¶

# 1. Ensure tests pass
uv run pytest --cov=chemparseplot tests

# 2. Build changelog (uses towncrier fragments in doc/release/upcoming_changes/)
uvx towncrier build --version "v1.0.0"

# 3. Commit the changelog
git add CHANGELOG.md && git commit -m "doc: release notes for v1.0.0"

# 4. Tag the release (hatch-vcs derives the version from this tag)
git tag -a v1.0.0 -m "Version 1.0.0"

# 5. Build and publish
uvx hatch build
uvx hatch publish

Documentation¶

We use sphinx with the myst-parser:

uv sync --extra doc
uv run sphinx-build doc/source doc/build/html
python -m http.server -d doc/build/html

Contributing to chemparseplot¶