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\u003ch1 style=\"margin-right: 20px;\"\u003eThe cuGBasis Library\u003c/h1\u003e --\u003e\n  \u003cimg src=\"https://github.com/theochem/cugbasis/blob/main/doc/cuGBasis_Logo.jpeg?raw=true\" alt=\"Logo\" width=\"500\"\u003e\n\u003c/div\u003e\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 contributors](https://img.shields.io/github/contributors/theochem/cugbasis.svg)](https://github.com/theochem/cugbasis/graphs/contributors)\n[![PyPI](https://img.shields.io/pypi/v/qc-cuGBasis.svg)](https://pypi.python.org/pypi/qc-cuGBasis/)\n[![pages-build-deployment](https://github.com/theochem/cuGBasis/actions/workflows/pages/pages-build-deployment/badge.svg)](https://github.com/theochem/cuGBasis/actions/workflows/pages/pages-build-deployment)\n\n## About\nCuGBasis is a free, and open-source C++/CUDA and Python library for computing efficient computation of scalar, vector, and matrix quantities\nusing NVIDIA GPU's in quantum chemistry. It is highly-optimized and vectorized, making it useful for cases\nwhere efficiency matters. \n\nCuGBasis can compute the molecular orbitals, electron density (and its derivatives), electrostatic\npotentials and many other types of quantum chemistry descriptors and  can read various wave-function formats (wfn, wfx, molden and fchk) using \nIOData and supports up-to g-type orbitals. \n\nSee the website for more information: [cuGBasis](https://cugbasis.qcdevs.org)\n\nTo report any issues or ask questions, either [open an issue](\nhttps://github.com/theochem/cuGBasis/issues/new) or email [qcdevs@gmail.com]().\n\n\n## Installation\n\nPython 3.9 (or higher), CMake and CUDA is mandatory for installation.\n`qc-cuGBasis` can be installed using `pip`:\n\n```bash\npip install qc-cuGBasis\n```\nFor more detailed installations, please see the website.\n\n## Citation\nPlease use the following citation in any publication:\n\n```\n @article{cugbasis,\n    author = {Tehrani, Alireza and Richer, Michelle and Heidar-Zadeh, Farnaz},\n    title = \"{CuGBasis: High-performance CUDA/Python library for efficient computation of quantum chemistry density-based descriptors for larger systems}\",\n    journal = {The Journal of Chemical Physics},\n    volume = {161},\n    number = {7},\n    pages = {072501},\n    year = {2024},\n    month = {08},\n    issn = {0021-9606},\n    doi = {10.1063/5.0216781},\n    url = {https://doi.org/10.1063/5.0216781},\n}\n```\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fcugbasis","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fcugbasis","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fcugbasis/lists"}