A package for atomistic simulations and machine learning in catalysis and surface chemistry. This code is actively being developed, as of May 07, 2025, by Cameron J. Owen.

catomistic/
├── src/
│   └── catomistic/  # Main package code
│       ├── core/    # Core functionality
│       ├── models/  # ML models
│       └── utils/   # Utility functions
├── tests/           # Test files
├── examples/        # Example notebooks and scripts
├── docs/           # Documentation
├── pyproject.toml  # Package configuration
└── README.md

pip install .

• Python >=3.9
• PyTorch >=2.0.0
• Other dependencies are handled automatically by pip

1. Clone the repository:

git clone https://github.com/cjowen1/catomistic.git
cd catomistic

2. Create a virtual environment (recommended):

python -m venv venv
source venv/bin/activate  # On Windows: venv\Scripts\activate

3. Run tests (not yet implemented):

pytest

1. Fork the repository
2. Create a feature branch
3. Make your changes
4. Run tests and ensure they pass
5. Format and lint with ruff
6. Submit a pull request

MIT License