Contributing

Thank you for your interest in contributing to NH3-SOFC!

Development Setup

1. Clone the repository:

git clone https://github.com/yourusername/NH3SOFC.git
cd NH3SOFC

1. Create a development environment:

conda create -n nh3sofc-dev python=3.10
conda activate nh3sofc-dev
pip install -e ".[dev]"

1. Install pre-commit hooks:

pre-commit install

Code Style

• We use Black for code formatting
• We use isort for import sorting
• We use flake8 for linting

Run formatting:

black nh3sofc/
isort nh3sofc/
flake8 nh3sofc/

Testing

Run tests with pytest:

pytest tests/
pytest tests/ -v --cov=nh3sofc

Pull Request Process

1. Fork the repository
2. Create a feature branch (git checkout -b feature/amazing-feature)
3. Make your changes
4. Run tests and ensure they pass
5. Commit your changes (git commit -m 'Add amazing feature')
6. Push to the branch (git push origin feature/amazing-feature)
7. Open a Pull Request

Reporting Issues

Please use the GitHub Issues page to report bugs or request features.

When reporting bugs, please include:

• Python version
• ASE version
• Operating system
• Complete error traceback
• Minimal code to reproduce the issue

Documentation

Documentation is built with MkDocs:

pip install mkdocs mkdocs-material mkdocstrings[python]
mkdocs serve  # Local preview at http://127.0.0.1:8000
mkdocs build  # Build static site