Citing PyQED

Software citation and method citation serve different purposes. Cite the exact PyQED artifact used, and separately cite the primary references for the scientific methods used in the calculation.

Software citation

The repository provides CITATION.cff. GitHub’s Cite this repository control can render that metadata. A reproducible citation should include:

  • the authors listed in CITATION.cff;

  • the software title, PyQED;

  • the exact released version, or the full Git commit for unreleased work;

  • the repository URL, https://github.com/binggu56/pyqed; and

  • the access or release year required by the target citation style.

No project DOI is asserted in the repository at present. If a future release is deposited in an archive, use the DOI shown by that specific archived release; do not infer or reuse a placeholder DOI.

Method citations

The software citation does not replace citations for RHF, CASSCF, HEOM, DVR, GW/BSE, LDR, tensor-network, or other scientific methods. Consult the method guide, example header, and linked method documentation for the references relevant to the exact algorithm and approximation. When a page does not yet state the method reference clearly, open an issue rather than guessing.

Reproducibility record

Archive with a publication:

  • python -m pip show pyqed output or the Git commit;

  • whether the source tree had local modifications;

  • exact input files and random seeds;

  • Python and dependency versions;

  • units, model/geometry, basis or grid, boundary conditions, and spin/symmetry;

  • solver options and convergence tolerances; and

  • a completed Benchmarks and validation manifest for quantitative validation or performance claims.

Contributors and derivative works

Preserve the MIT license notice when redistributing covered source. Credit individual contributors and external programs whose work materially supports a result; repository authorship is not a substitute for those acknowledgments.