Citing grogupy

grogupy is a completely open-source software package released under the MIT license. You should always cite the underlying paper Relativistic magnetic interactions from nonorthogonal basis sets.

@article{martinez2023relativistic,
    title={Relativistic magnetic interactions from nonorthogonal basis sets},
    author={Mart{\'\i}nez-Carracedo, Gabriel and Oroszl{\'a}ny, L{\'a}szl{\'o} and Garc{\'\i}a-Fuente, Amador and Ny{\'a}ri, Bendeg{\'u}z and Udvardi, L{\'a}szl{\'o} and Szunyogh, L{\'a}szl{\'o} and Ferrer, Jaime},
    journal={Physical Review B},
    volume={108},
    number={21},
    pages={214418},
    year={2023},
    publisher={APS}
}

If you want to make grogupy available for more researchers and support the development of grogupy you can cite it through zenodo.

@software{zerothi_grogupy,
    author={Daniel, Pozsar},
    title={grogupy: v0.0.12},
    year={2025},
    doi={10.5281/zenodo.15449541},
    url={https://doi.org/10.5281/zenodo.15449541}
}

grogupy builds on the sisl package as well, which should also be cited.

@software{zerothi_sisl,
    author={Papior, Nick},
    title={sisl: v0.16.0},
    year={2024},
    doi={10.5281/zenodo.597181},
    url={https://doi.org/10.5281/zenodo.597181}
}

All the command line scripts and the grogupy package can print out the citation in bibtex format.

>>> import grogupy
>>> print(grogupy.cite)
    @article{martinez2023relativistic,
        title={Relativistic magnetic interactions from nonorthogonal basis sets},
        author={Mart{\'\i}nez-Carracedo, Gabriel and Oroszl{\'a}ny, L{\'a}szl{\'o} and Garc{\'\i}a-Fuente, Amador and Ny{\'a}ri, Bendeg{\'u}z and Udvardi, L{\'a}szl{\'o} and Szunyogh, L{\'a}szl{\'o} and Ferrer, Jaime},
        journal={Physical Review B},
        volume={108},
        number={21},
        pages={214418},
        year={2023},
        publisher={APS}
    }

    @software{zerothi_grogupy,
        author={Daniel, Pozsar},
        title={grogupy: v0.0.12},
        year={2025},
        doi={10.5281/zenodo.15449541},
        url={https://doi.org/10.5281/zenodo.15449541}
    }

    @software{zerothi_sisl,
        author={Papior, Nick},
        title={sisl: v0.16.0},
        year={2024},
        doi={10.5281/zenodo.597181},
        url={https://doi.org/10.5281/zenodo.597181}
    }

grogupy_run --cite

@article{martinez2023relativistic,
    title={Relativistic magnetic interactions from nonorthogonal basis sets},
    author={Mart{\'\i}nez-Carracedo, Gabriel and Oroszl{\'a}ny, L{\'a}szl{\'o} and Garc{\'\i}a-Fuente, Amador and Ny{\'a}ri, Bendeg{\'u}z and Udvardi, L{\'a}szl{\'o} and Szunyogh, L{\'a}szl{\'o} and Ferrer, Jaime},
    journal={Physical Review B},
    volume={108},
    number={21},
    pages={214418},
    year={2023},
    publisher={APS}
}

@software{zerothi_grogupy,
    author={Daniel, Pozsar},
    title={grogupy: v0.0.12},
    year={2025},
    doi={10.5281/zenodo.15449541},
    url={https://doi.org/10.5281/zenodo.15449541}
}

@software{zerothi_sisl,
    author={Papior, Nick},
    title={sisl: v0.16.0},
    year={2024},
    doi={10.5281/zenodo.597181},
    url={https://doi.org/10.5281/zenodo.597181}
}