Contributing

QUARTIC2D is a focused scientific package. Contributions should keep the four-center conventions explicit, public interfaces small, and numerical claims tied to reproducible tests.

Development setup

python -m pip install -e ".[test,docs,dev,release,ogata]"

Before submitting a change

python -m pytest
python -m ruff check src tests examples benchmarks docs/scripts tools
python -m benchmarks.gaussian_validation --quick
python docs/scripts/check_artifacts.py
python -m sphinx -W --keep-going -b html docs/source docs/_build/html

Public behavior should include tests and documentation. Numerical changes should use analytic or otherwise independent references whenever practical.

The repository-local Ruff policy lives in pyproject.toml. The dev extra supplies the supported Ruff release range, so local checks and CI use the same rule selection instead of inheriting machine-specific configuration.

Generated benchmark results, documentation builds, package distributions, caches, and local analysis bundles should not be committed.

Scope

Core additions should support the evaluation, validation, or practical use of localized two-dimensional four-center interactions with radial translationally invariant kernels. General electronic-structure file readers, unrelated many-body solvers, and non-radial interaction engines should remain separate packages unless they directly support the QUARTIC2D calculation model.