Contributing to LobsterPy

We would love your input to further extend and improve our code. Contribution of any kind are welcome, for example it can be:

• Reporting a bug

• Discussing the current state of the code

• Submitting a fix

• Proposing or implementing new features

• Or simply updating the documentation

Reporting bugs, getting help, and discussion

You can submit questions and bugs to the GitHub issues page.

When creating a bug report, its best if you include some of the pointers mentioned below:

• A quick summary and/or background.

• Steps to reproduce - be specific! Provide sample code.

• What was expected and what actually happened.

• Screenshots of any errors you encounter.

Contributing code improvements or additions through Github

• Fork the repo and create your branch from master.

• If working using IDE, clone the repo and install the package in development mode pip install -e lobsterpy[featurizer,dev,tests] in a separate conda or virtual environment.

• run pre-commit install (This will install all the hooks from .pre-commit-config.yaml and make adapting your code to match linting standards)

• Commit your improvements to your branch and push to your Github fork (repo).

• Make sure you write tests and update documentation when needed. We use pytest framework and check out our existing tests for inspiration.

• Try to reuse existing test data when possible.

• When you’re finished, go to your fork and make a Pull Request (PR). It will automatically update if you need to make further changes.

• If you have raised a PR but are actively working on it, please add `[WIP] in the title.(This will let us know it is still not ready for review or merged)