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Grid\n\n[![Python Version](https://img.shields.io/badge/python-3.9%2B-blue.svg)](https://docs.python.org/3/whatsnew/3.9.html)\n[![GPLv3 License](https://img.shields.io/badge/License-GPL%20v3-yellow.svg)](https://opensource.org/licenses/)\n[![GitHub Actions CI Tox Status](https://github.com/theochem/grid/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/grid/actions/workflows/pytest.yaml)\n[![GitHub contributors](https://img.shields.io/github/contributors/theochem/grid.svg)](https://github.com/theochem/grid/graphs/contributors)\n[![Code Style](https://img.shields.io/badge/code%20style-black-black.svg)](https://black.readthedocs.io/en/stable/)\n\n## About\nGrid is a simple, free, and open-source Python library for numerical integration, interpolation and differentiation.\nPrimarly intended for the quantum chemistry community to assist in density-functional (DFT) theory calculations,\nincluding support for periodic boundary conditions.\n\nPlease visit [**Grid Documentation**](https://grid.qcdevs.org/) for more information with\nexamples about the software.\n\nTo report any issues or ask questions, either [open an issue](\nhttps://github.com/theochem/grid/issues/new) or email [qcdevs@gmail.com]().\n\n\n## Citation\nPlease use the cite the following [publication](https://doi.org/10.1063/5.0202240) when you use `Grid`:\n\n\u003e Tehrani, A., Yang, X.D., Martínez-González, M., Pujal, L., Hernández-Esparza, R., Chan, M., Vöhringer-Martinez, E., Verstraelen, T., Ayers, P.W. and Heidar-Zadeh, F., 2024. Grid: A Python library for molecular integration, interpolation, differentiation, and more. The Journal of Chemical Physics, 160(17), 172503.\n\nwith the following bibtex:\n\n```\n@article{tehrani2024grid,\n  title={Grid: A Python library for molecular integration, interpolation, differentiation, and more},\n  author={Tehrani, Alireza and Yang, Xiaotian Derrick and Mart{\\'\\i}nez-Gonz{\\'a}lez, Marco and Pujal, Leila and Hern{\\'a}ndez-Esparza, Raymundo and Chan, Matthew and V{\\\"o}hringer-Martinez, Esteban and Verstraelen, Toon and Ayers, Paul W and Heidar-Zadeh, Farnaz},\n  journal={The Journal of Chemical Physics},\n  volume={160},\n  number={17},\n  pages={172503},\n  year={2024},\n  publisher={AIP Publishing}\n}\n```\n\n## Installation\n\nInstallation via pip can be done by the following command:\n```bash\npip install qc-grid\n```\n\nThe development version from [github](https://github.com/theochem/grid) can also be installed via pip by:\n```bash\npip install git+https://github.com/theochem/grid.git@master\n```\n\nLocal installation can be done as:\n```bash\ngit clone https://github.com/theochem/grid.git\ncd grid\npip install .\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fgrid","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fgrid","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fgrid/lists"}