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Contributing to ChemPy

Thank you for your interest in contributing to ChemPy! We welcome contributions of all kinds.

Getting Started

For detailed development setup instructions, see the Developer Documentation.

1. Set Up Your Development Environment

# Clone the repository
git clone https://github.com/yourusername/ChemPy.git
cd ChemPy

# Create a virtual environment
python -m venv venv
source venv/bin/activate  # On Windows: venv\Scripts\activate

# Install in development mode with all dependencies
make install-dev

2. Build Cython Extensions

make build

Development Workflow

Running Tests

# Run all tests
make test

# Run tests with coverage
make test-cov

# Run specific test file
pytest unittest/moleculeTest.py

Code Quality

Before submitting a PR, ensure your code passes all quality checks:

# Format your code
make format

# Run linting
make lint

# Check type hints
make type-check

# Run everything
make all

Code Style

  • Python: Follow PEP 8 with 100-character line length (enforced by Black)
  • Formatting: Use Black for formatting, isort for import organization
  • Type Hints: Add type hints where possible
  • Documentation: Include docstrings for all public functions and classes

Submitting Changes

  1. Create a feature branch

    git checkout -b feature/your-feature-name

  2. Make your changes and write tests

  3. Run quality checks

    make all

  4. Commit with clear messages

    git commit -m "Add clear description of changes"

  5. Push and create a Pull Request

    git push origin feature/your-feature-name

Pull Request Guidelines

  • Include a clear description of changes
  • Link related issues
  • Ensure all tests pass
  • Update documentation if needed
  • Ensure code passes quality checks

Reporting Issues

  • Use GitHub Issues for bug reports
  • Include Python version, OS, and traceback
  • Provide minimal reproducible example
  • Check if issue already exists

Code of Conduct

  • Be respectful and constructive
  • Help others learn and grow
  • Report harassment to maintainers

Questions?

Feel free to open an issue or discussion if you have questions!