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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