Collaboration Guide

Collaboration Guide#

Welcome to the DeepH-dock community! We believe that groundbreaking tools are built together. This guide outlines how you can contribute, whether through code, documentation, ideas, or community support.

Ways to Contribute#

There are many ways to contribute, all of which are highly valued:

  • Code & Features: Implement new functionalities, fix bugs, or improve performance.

  • Documentation & Examples: Improve guides, fix typos, or add tutorials and use cases.

  • Community Help: Answer questions on discussions, report bugs, or suggest features.

  • Spread the Word: Star our GitHub repository to show your support.

For major new features, please open a GitHub Discussion or Issue first to align with the project’s direction and architecture.

Development Workflow Overview#

To maintain a clean and modular codebase, please follow this high-level workflow when contributing code:

  1. Fork & Clone: Fork the official repository and clone your fork locally.

  2. Architectural Alignment: Understand the module your feature belongs to (analyze, compute, convert, design). For technical details on the modular architecture and CLI registration, please see the Development Guide.

  3. Implement & Test: Develop your feature in a dedicated branch, following our coding standards and including tests.

  4. Submit Pull Request: Push your branch and open a PR against the main repository’s main branch.

Fork and Pull Request Process#

  1. Fork the Repository: Click the ‘Fork’ button on the DeepH-dock GitHub page.

  2. Create a Feature Branch:

    git checkout -b feature/YourFeatureName

  3. Commit Your Changes: Use clear, descriptive commit messages.

    git commit -m "feat(module): add a concise description of the change"

  4. Push to Your Fork:

    git push origin feature/YourFeatureName

  5. Open a Pull Request: Navigate to your fork on GitHub and click “Compare & pull request”. Fill in the PR template describing your changes.

Quality Checklist for PRs:

  • Code follows the existing style.

  • New features include relevant tests and, if applicable, a Jupyter notebook in the examples/ directory that demonstrates the usage of your module. These notebooks serve as both documentation and functional tests, and will be automatically integrated into the documentation by our CI/CD pipeline. For more details, see Documentation with Jupyter Notebooks in the Development Guide.

  • All tests pass.

Contributor License Agreement (CLA)#

To accept your contributions, we require a Contributor License Agreement. This agreement confirms that you have the right to grant us permission to use your contribution. It protects you, the maintainers, and all users of the project.

Getting Help#

If you have questions during the process:

  • Check the Development Guide for technical concepts.

  • Start a GitHub Discussion.

  • Review existing Issues and Pull Requests.

Thank you for your interest in making DeepH-dock better!

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