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Contributing to JaQMC

Contributions are welcome and highly appreciated!

We welcome pull requests. When contributing new features or bug fixes, please:

  1. Conform to the Google Python Style Guide (JaQMC uses Google-style docstrings).
  2. Add or update tests when possible (pytest).
  3. Remove all (accidentally included) sensitive data or information (API keys, credentials, internal URLs, datasets, etc.).
  4. Use a sensible PR title and commit messages that explain why the change is needed.

Quick Setup

git clone https://github.com/bytedance/jaqmc.git
cd jaqmc
uv sync --frozen --python 3.12 --extra cuda12   # CPU-only: omit --extra cuda12
source .venv/bin/activate
uv tool install prek
prek install

Verify the install works:

jaqmc hydrogen-atom train

Running Checks

ruff check . && ruff format .    # Lint and format
mypy .                           # Type checking
pytest -n 8                      # Run all tests
prek run --all-files             # All hooks at once

Full Contributing Guide

For code style, docstrings, testing conventions, and documentation setup, see the Contributing section in the rendered docs (docs/extending/contributing.md). To build the docs locally:

uv sync --frozen --group docs
sphinx-autobuild docs docs/_build --watch src

Then visit http://localhost:8000.