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Contributing to MolPy

Thank you for your interest in contributing to MolPy!

The full contributor handbook lives in the documentation — this file is just the entry point, so the rules have a single home and cannot drift:

  • Development Setup — clone, editable install, pre-commit hooks, running tests
  • Contributing Workflow — branches, conventional commits, the PR checklist
  • Coding Style — ruff formatting, type hints, Google-style docstrings, the mutation contract
  • Testing — pytest conventions, markers, coverage expectations
  • Architecture Overview — module map and extension points, read before larger changes

Quick start

git clone https://github.com/YOUR_USERNAME/molpy.git
cd molpy
pip install -e ".[dev]"   # includes tox
prek install
# manual: uv run --extra dev tox -e lint|py
pytest tests/

Code of Conduct

This project adheres to a Code of Conduct that all contributors are expected to follow. Please read CODE_OF_CONDUCT.md before contributing.

Questions?