Contributing

Contributions are welcome — bug fixes, new features, benchmarks, and docs.

How to contribute

1. Fork atomgptlab/alignn and create a topic branch off develop.
2. Install in development mode:

   git clone https://github.com/<you>/alignn
   cd alignn
   python -m pip install -e .
   

3. Make your change and add or update tests in alignn/tests/.
4. Run the test suite:

   pytest alignn/tests
   

5. Open a pull request targeting develop.

Detailed instructions mirror the general JARVIS guide: Contribution.rst.

Code of conduct

See the JARVIS Code of Conduct.

Reporting issues

Open a GitHub issue at https://github.com/atomgptlab/alignn/issues. Please include:

• The ALIGNN version (pip show alignn)
• PyTorch and DGL versions
• Operating system and GPU (if applicable)
• A minimal reproducer (config, a few structures, the command you ran)
• The full error traceback