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HADDOCK3 Development Guide

This guide provides instructions for setting up a HADDOCK3 development environment.

System Requirements

  • Python: 3.10-3.14
  • MPI: OpenMPI (optional, required for MPI support)

Development Environment Setup

Clone the repository,setup Python environment and install in editable mode

If you need help seting up your Python environment, look into 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.

Running Tests

HADDOCK3 uses pytest for testing:

pytest tests/

pytest integration_tests/

pytest end-to-end_tests/

Code Formatting

HADDOCK3 uses ruff to format Python code (included in the dev extra). Before submitting a pull request, format any files you changed:

ruff format <path/to/changed_file.py>

CI checks the formatting of changed files on every pull request and will fail if ruff format --check reports differences.

CNS Executable Troubleshooting

If you encounter CNS related errors please refer to CNS.md