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

OpenMMCPPForces could always use more documentation, whether as part of the official OpenMMCPPForces 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-cpp-forces/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 openmmcppforces for local development:

  1. Fork openmmcppforces (look for the “Fork” button).

  2. Clone your fork locally:

    git clone git@github.com:your_name_here/openmmcppforces.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
make test
make install
make PythonInstall
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.

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 (run devtools/run_tests.sh) [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.