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CONTRIBUTING.md

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Contributing

Contributions are welcome, and they are greatly appreciated! Every little bit helps, and credit will always be given.

You can contribute in many ways:

Types of Contributions

Report Bugs

Report bugs at here

If you are reporting a bug, please include:

  • Your operating system name and version.
  • Any details about your local setup that might be helpful in troubleshooting.
  • Detailed steps to reproduce the bug.

Fix Bugs

Look through the GitHub issues for bugs. Anything tagged with "bug" and "help wanted" is open to whoever wants to implement it.

Implement Features

Look through the GitHub issues for features. Anything tagged with "enhancement" and "help wanted" is open to whoever wants to implement it.

Write Documentation

This project could always use more documentation, whether as part of the official docs, in docstrings, or even on the web in blog posts, articles, and such.

Submit Feedback

The best way to send feedback is to file an issue.

If you are proposing a feature:

  • Explain in detail how it would work.
  • Keep the scope as narrow as possible, to make it easier to implement.
  • Remember that this is a volunteer-driven project, and that contributions are welcome!

Making a contribution

Ready to contribute? Here's how to make a contribution.

  • Fork the repo on GitHub.

  • Clone your fork locally:

    git clone git@github.com:your_name_here/thermoextrap.git

    If the repo includes submodules, you can add them either with the initial close using:

    git clone --recursive-submodules git@github.com:your_name_here/thermoextrap.git

    or after the clone using

    cd thermoextrap
git submodule update --init --recursive

  • Optionally install pre-commit hooks with

    just pre-commit install

    You can instead use prek.

  • Create a branch for local development:

    git checkout -b name-of-your-bugfix-or-feature

  • When you're done making changes, check that your changes pass the pre-commit checks: tests.

    just pre-commit run [--all-files]

    To run tests, use:

    just test

    To test against multiple python versions, use nox:

    just test-all

  • Create changelog fragment. See scriv for more info.

    just scriv-create --edit

  • Commit your changes and push your branch to GitHub:

    git add .
git commit -m "Your detailed description of your changes."
git push origin name-of-your-bugfix-or-feature

    Note that the pre-commit hooks will force the commit message to be in the conventional style. To assist this, you may want to commit using commitizen.

    cz commit

  • Submit a pull request through the GitHub website.

Pull Request Guidelines

Before you submit a pull request, check that it meets these guidelines:

  • The pull request should include tests.
  • If the pull request adds functionality, the docs should be updated. Put your new functionality into a function with a docstring, and add the feature to the list in CHANGELOG.md. You should use scriv for this.
  • The pull request should work for all supported python versions.

Using just as task runner

The project includes a justfile to be invoked using just to simplify common tasks. Run just with no options to see available commands. Just can be installed using:

uv tool install rust-just

Using nox

This project makes extensive use of nox to automate testing, type checking, documentation creation, etc. To see all nox session, run:

nox --list

To simplify passing options to underlying commands, the options to a particular nox session use + instead of - for options. For example, pass options to pytest, use:

nox -s test -- ++test-opts -x -v

Using + for the session option ++test-opts means we don't have to escape -x or -v. To see all options:

nox -- ++help/+h

Note that these options should be passed after --. For example, to build and open the documentation, run:

nox -s docs -- +d build open

Update/lock/sync requirements

The project is setup to create environment.yaml and requirement.txt files from pyproject.toml. This can be done using:

just lock/sync

This runs uv lock and update requirements files. Pass -upgrade/-U to upgrade requirements.

ipykernel

The environments created by nox dev, or running just install-kernel, will try to add meaningful display names for ipykernel. These are installed at the user level. To cleanup the kernels (meaning, removing installed kernels that point to a removed environment), You can use the script tools/clean_kernelspec.py:

python tools/clean_kernelspec.py

Development tools

The only required tool is uv, but it highly recommended to also install just.

Package version

Versioning is handled by the project.version variable in pyproject.toml. Use uv version --bump to update the package version.