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🌟 Contributing to QUESTDB

Welcome, and thank you for your interest in contributing to QUESTDB — an open resource for quantum and electronic structure theory benchmarks. Whether you're fixing a typo, adding new benchmark data, or proposing new features, we’re excited to have you here!

🧭 Table of Contents

🚀 Getting Started

  1. Fork the repository to your GitHub account.
  2. Clone your forked copy locally: 
    git clone https://github.com/pfloos/QUESTDB.git
  3. Create a new branch: 
    git checkout -b feature/your-feature-name
  4. Make your changes, commit, and push.
  5. Open a pull request (PR) to the main or dev branch.

🛠️ Ways to Contribute

  • 📦 Add new molecule entries or quantum chemistry datasets
  • 🐛 Fix bugs in data processing or scripts
  • 📚 Improve documentation or fix typos
  • 💡 Propose new benchmark data

🧑‍💻 Code Guidelines

  • Write clean, readable Python (PEP8 preferred).
  • Place new scripts in scripts/ or tools/ folders as appropriate.
  • Add docstrings to all functions and modules.
  • Use relative imports and avoid hardcoding paths.

📊 Data Contributions

If you're contributing new benchmark data:

  • Include a short metadata file (.json, .yaml, or .md) describing:
    • Molecule/system name
    • Method and basis set
    • Source/reference (DOI, paper)
  • Prefer CSV or JSON formats for raw data.
  • Follow the folder structure.

📝 Commit Messages

Use clear, descriptive commit messages. Follow this convention:

type: short summary (max 72 characters)

More detailed explanation (optional).

Examples:

  • fix: correct dipole moment for H2O
  • feat: add CASSCF benchmark for benzene
  • docs: update README with citation info

🔀 Pull Request Process

  1. Ensure your branch is up to date with main.
  2. Run any relevant scripts or tests before submitting.
  3. Keep pull requests focused on one change or topic.
  4. Add reviewers if appropriate or tag maintainers.
  5. PR titles should be meaningful and follow the commit format.

🐞 Reporting Issues

Please use the Issues tab for:

  • Bug reports
  • Feature requests
  • Questions or discussion topics

Include details, logs, and reproduction steps when applicable.

🤝 Community Standards

Please be respectful and inclusive in all interactions. We welcome contributors of all backgrounds and experience levels.

Thank you for helping build and improve QUESTDB! 🧪🔬✨