Thank you for your interest in contributing to AniSOAP! We welcome contributions from the community to help make this package better for molecular simulations and coarse-graining applications.
There are several ways you can contribute to the AniSOAP project:
- If you find a bug or would like to request a new feature, please open an issue in the GitHub Issues tracker.
- When reporting a bug, please include details such as:
- Steps to reproduce the issue
- Any error messages or logs
- Version of AniSOAP you are using
- Fork the repository and create a new branch for your changes.
- Make your changes, ensuring they align with the style and conventions used in the project. We use
blackto lint the source code andisortto ensure imports are clean. - Run tests to make sure your code doesn’t break existing functionality.
- Submit a pull request (PR) with a clear description of what you’ve done.
- If your changes include new features, please add tests to ensure they work correctly.
- Good documentation is key to the usability of the software. If you notice areas that could be improved or better explained, feel free to submit a PR with updates to the documentation. These can be done using the
- If you see an issue that you know how to fix, consider submitting a PR or commenting with suggestions.
- Write clean, maintainable code that follows Python best practices.
- Use consistent indentation (4 spaces per level).
- Add docstrings to functions and classes. We use the Numpy docstring style (https://numpydoc.readthedocs.io/en/latest/format.html).
We use pytest for testing. Before submitting your PR, run the tests to make sure everything works:
pytest tests/.
By contributing to AniSOAP, you agree that your contributions will be licensed under the same open-source license as the project. Please see the LICENSE file for more information.
If you have any questions, feel free to reach out by opening an issue or contacting the maintainers directly.
Thanks for contributing!