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CONTRIBUTING.md

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Contributing to NequIP

Issues and pull requests are welcome!

!! If you want to make a major change, or one whose correct location/implementation is not obvious, please reach out to discuss with us first. !!

In general:

  • Optional additions/alternatives to how the model is built or initialized should be implemented as model builders (see nequip.model)
  • New model features should be implemented as new modules when possible
  • Added options should be documented in the docs and changes in the CHANGELOG.md file

Unless they fix a significant bug with immediate impact, all PRs should be onto the develop branch!

Code style

We use the black code formatter with default settings and the flake8 linter with settings:

--ignore=E226,E501,E741,E743,C901,W503,E203 --max-line-length=127

Please run the formatter before you commit and certainly before you make a PR. The formatter can be easily set up to run automatically on file save in various editors. You can also use pre-commit install to install a pre-commit hook.

CUDA support

All additions should support CUDA/GPU.

If possible, please test your changes on a GPU— the CI tests on GitHub actions do not have GPU resources available.