Contributing

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

Bug reports

When reporting a bug please include:

  • Your operating system name and version.

  • Any details about your local setup that might be helpful in troubleshooting.

  • A simple script that reproduces the bug.

Documentation improvements

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

Feature requests and feedback

The best way to send feedback is to file an issue at https://github.com/craabreu/openmm-nonbonded-slicing/issues.

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 code contributions are welcome

Development

To set up openmm-nonbonded-slicing for local development:

  1. Fork openmm-nonbonded-slicing (look for the “Fork” button).

  2. Clone your fork locally:

    git clone git@github.com:your_name_here/openmm-nonbonded-slicing.git

  3. Create a branch for local development:

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

    Now you can make your changes locally.

  4. When you’re done making changes, run all the unit tests and the doc builder:

    cd build
make install
make PythonInstall
make test
make PythonTest
make doc

  5. 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

  6. Submit a pull request through the GitHub website.

Releasing on PyPI

Pushing a vX.Y.Z tag builds and tests wheels for every OpenMM version listed in devtools/wheels/openmm-versions.json and publishes them as X.Y.Z, X.Y.Z.post1, … (one release per OpenMM minor version). Each PyPI project is published from its own GitHub environment, which needs a required reviewer and a trusted publisher on PyPI: pypi for openmm-nonbonded-slicing and pypi-cuda-12/pypi-cuda-13 for the CUDA add-ons (testpypi, testpypi-cuda-12 and testpypi-cuda-13 on TestPyPI). The add-ons are published first, then the base package.

To publish an existing tag, or to try a release on TestPyPI first, run the Wheels workflow manually with ref set to the tag and target set to testpypi or pypi. Pull requests build a reduced set of wheels only when they change the packaging or the build (devtools/wheels, python/setup.py, CMake files or the workflow itself).

To support a new OpenMM minor version, add an entry to openmm-versions.json with the next post number, the exact OpenMM release to build against and the SWIG version of its PyPI wheel (the header of openmm/openmm.py), then publish that post-release for the current version. The CUDA toolkits that build the CUDA add-ons are set in CUDAS of devtools/wheels/versions.py. The PyPI project page shows the README.md of the published source.

Pull Request Guidelines

If you need some code review or feedback while you’re developing the code just make the pull request.

For merging, you should:

  1. Include passing tests (make test and make PythonTest) [1].

  2. Update documentation when there’s new API, functionality etc.

  3. Add a note to docs/changelog.rst about the changes.

  4. Add yourself to docs/authors.rst.