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Contributing to JQC

Thank you for your interest in contributing to JQC! We welcome all contributions. By participating, you agree to abide by our guidelines.

How to Contribute

Reporting Bugs or Requesting Features

The best way to contribute is by opening an issue on GitHub.

  • For bugs, please provide a clear title, steps to reproduce, and any relevant logs.
  • For feature requests, describe the enhancement and its potential benefits.

Pull Requests

  1. Fork & Clone: Fork the repository and clone it locally. 
    git clone https://github.com/ByteDance-Seed/JoltQC.git
  2. Create a Branch: Create a new branch for your changes. 
    git checkout -b feature/my-new-feature
  3. Make Changes: Write your code, following the project's coding style.
  4. Commit: Commit your changes with a descriptive message.
  5. Push & Open PR: Push your branch to your fork and open a pull request.

Development

Prerequisites

  • Python 3.x
  • PySCF
  • Cupy
  • CUDA Toolkit

Coding Style

  • Python: Please follow PEP 8 guidelines.
  • C++/CUDA: Our coding style is loosely based on the Google style. Please match the style of the existing codebase to maintain consistency.

Testing

Please ensure that your changes do not break existing functionality. You can run the benchmarks in the benchmarks/ directory to validate your changes. Add new tests for new features if applicable.

License

By contributing, you agree that your contributions will be licensed under the Apache License 2.0, as found in the LICENSE file.