Contributing to MLatom

Thank you for your interest in MLatom! Contributions from the community are highly welcome — bug reports, fixes, new features, interfaces, tutorials, and documentation improvements all help.

Reporting bugs and requesting features

Please open an issue on GitHub. A good bug report includes:

• the MLatom version (mlatom -v, or python -c "import mlatom; print(mlatom.__version__)"),
• your operating system and Python version,
• a minimal input file or Python script that reproduces the problem,
• the full error message / traceback and the expected behavior.

Contributing code

The easiest way to contribute code is to fork the repository and open a pull request:

1. Fork dralgroup/mlatom and create a topic branch for your change.
2. Keep changes focused and minimal; match the existing coding style rather than reformatting surrounding code.
3. Add or update a test that demonstrates the fix or new behavior.
4. Open a pull request describing what changed and why.

Alternatively, you can ask the maintainers to create a branch for you. After a pull request is received, the maintainers review the changes and may clean up the code, request adjustments, and eventually include the contribution in the main repository and an official release.

You may also create your own private derivatives of the project by following the license requirements.

Citing MLatom

MLatom is released under the Apache License 2.0. When MLatom or its derivatives are used in scientific publications, please cite it as described in CITATION.cff and on MLatom.com.

Code of conduct

By participating in this project you agree to abide by the Code of Conduct.