{ "info": { "author": "The Molecular Sciences Software Institute", "author_email": "bpp4@vt.edu", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7" ], "description": "[![Build Status](https://travis-ci.org/MolSSI-BSE/basis_set_exchange.svg?branch=master)](https://travis-ci.org/MolSSI-BSE/basis_set_exchange)\n[![codecov](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange)\n[![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/MolSSI-BSE/basis_set_exchange.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/MolSSI-BSE/basis_set_exchange/context:python)\n[![PyPI version](https://img.shields.io/pypi/v/basis_set_exchange.svg)](https://pypi.org/project/basis_set_exchange/)\n\n## Basis Set Exchange Website\n\nIf you are looking for the Basis Set Exchange website (which can be\nused to browse and download this data in a more user-friendly way),\nvisit https://www.basissetexchange.org\n\n\n## Overview\n\nThis project is a library containing basis sets for use in quantum\nchemistry calculations. In addition, this library has functionality\nfor manipulation of basis set data.\n\nThe goal of this project is to create a consistent, thoroughly curated\ndatabase of basis sets, and to provide a standard nomenclature for\nquantum chemistry.\n\nThe data contained within this library is being thoroughly evaluated\nand checked against relevant literature, software implementations, and\nother databases when available. The original data from the PNNL Basis\nSet Exchange is also available.\n\nThis library is used to form the backend of the new Basis Set Exchange\nwebsite.\n\nThis project is a collaboration between the Molecular Sciences Software\nInstitute (https://molssi.org) and the Environmental Molecular Sciences\nLaboratory (https://www.emsl.pnl.gov)\n\n## Citation\n\nWhen publishing results obtained from use of the Basis Set Exchange software, please cite:\n\n * *A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community Pritchard*, Benjamin P. and Altarawy, Doaa and Windus, Theresa L. *Manuscript in Preparation*\n\nFor citing the previous EMSL/PNNL Basis Set Exchange, please cite the following references:\n\n * *The Role of Databases in Support of Computational Chemistry Calculations,* Feller, D., *J. Comp. Chem.* **1996**, 17(13), 1571-1586, doi:[10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P](https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P).\n * *Basis Set Exchange: A Community Database for Computational Sciences Schuchardt,* K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus, T.L. *J. Chem. Inf. Model.* **2007**, 47(3), 1045-1052, doi:[10.1021/ci600510j](https://doi.org/10.1021/ci600510j).\n\n## Documentation\n\nFull user and developer documentation can be found at\nhttps://molssi-bse.github.io/basis_set_exchange\n\nAn overview of the project and its design is also available at\nhttps://molssi-bse.github.io/basis_set_exchange/project_doc.html\n\n## Command line interface\n\nThis library also includes a command line interface.\nSee https://molssi-bse.github.io/basis_set_exchange/bse_cli.html for how to use it.\n\n## Installation\nThis project can be installed via pip/PyPI.\n```\npip install basis_set_exchange\n```\n\nIf checking out from github, you can do a local install of the Python\ndirectory,\n```\npip install -e .\n```\n\n## Testing\n\nTests can be run using `py.test -v` once installed. Thorough (but very\nlong) tests can be run with `py.test --runslow`.\n\n## Examples\n```python\nimport basis_set_exchange as bse\n\n# Obtain the STO-3G basis set in nwchem format (as a string) for hydrogen and carbon\nbse.get_basis('STO-3G', elements=[1,6], fmt='nwchem')\n\n# Obtain the references for the above\nbse.get_references('STO-3G', elements=[1,6], fmt='txt')\n```\n\nFor more documentation, see https://molssi-bse.github.io/basis_set_exchange\n\n\n## Command line\n\nSame as above, but using the command line\n\n``$ bse get-basis sto-3g nwchem --elements=1,6``\n\n``$ bse get-refs sto-3g txt --elements=1,6``\n\n## License\n\nThis project is released under the BSD 3-Clause license. 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