This guide provides instructions for setting up a HADDOCK3 development environment.
- Python: 3.9-3.14
- MPI: OpenMPI (optional, required for MPI support)
Clone the repository,setup Python environment and install in editable mode
If you need help seting up your Python environment, look into docs/PYTHON.md
git clone https://github.com/haddocking/haddock3.git
cd haddock3
python3.14 -m venv .venv
source .venv/bin/activate
pip install -e '.[dev]'
Please refer to pyproject.toml for additional dependencies.
HADDOCK3 uses pytest for testing:
pytest tests/
pytest integration_tests/
pytest end-to-end_tests/If you encounter CNS related errors please refer to CNS.md