Contributing

Follow these general instructions if you wish to contribute a new descriptor implementation to DScribe:

  1. Contact the authors to discuss your idea for a new descriptor implementation.

  2. Read the code style guideline (below).

  3. Fork the repository and do all modifications within it.

  4. Implement the descriptor as a class within a new module in dsribe/descriptors/. The descriptor class should inherit from the Descriptor-class.

  5. Create new test module for the descriptor with the same module name, but in dscribe/regtests/. The tests should be implemented within a new class that inherits from the TestBaseClass-class found in dscribe/regtests/. Add the new tests as part of dscribe/regtests/testrunner.py.

  6. Ensure that your new tests and the existing tests run succesfully. You can run the tests by first installing the developer dependencies by running pip install -r dscribe/devrequirements.txt, and then running dscribe/regtests/testrunner.py.

  7. Create tutorial for the descriptor in dscribe/docs/src/tutorials. Follow the structure of the existing tutorials.

  8. Create a pull request in GitHub.

Code style guideline

  • We follow the Black code style, which is PEP 8 compliant. The good thing about Black is that you can simply run the autoformatter to ensure that you fullfill the code style. Before committing (or using pre-commit hooks), you should simply run the automatic formatting. Any unformatted code will be caught by the style checks in CI.

  • Classes and functions should be documented by following the Google style guide that can be interpreted by the sphinx Napoleon-extension