%global _empty_manifest_terminate_build 0 Name: python-basis-set-exchange Version: 0.9.1 Release: 1 Summary: The Basis Set Exchange License: BSD-3C URL: https://github.com/MolSSI-BSE/basis_set_exchange Source0: https://mirrors.aliyun.com/pypi/web/packages/46/66/ba696586dbceea9483739f5e11be1b8602d75c465b83fdf8dbaf541c5f1c/basis_set_exchange-0.9.1.tar.gz BuildArch: noarch %description [![Continuous Integration](https://github.com/MolSSI-BSE/basis_set_exchange/workflows/Continuous%20Integration/badge.svg)](https://github.com/MolSSI-BSE/basis_set_exchange/actions?query=workflow%3A%22Continuous+Integration%22) [![codecov](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange) [![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) [![PyPI version](https://img.shields.io/pypi/v/basis_set_exchange.svg)](https://pypi.org/project/basis_set_exchange/) ## Basis Set Exchange Website If you are looking for the Basis Set Exchange website (which can be used to browse and download this data in a more user-friendly way), visit https://www.basissetexchange.org ## Overview This project is a library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data. The goal of this project is to create a consistent, thoroughly curated database of basis sets, and to provide a standard nomenclature for quantum chemistry. The data contained within this library is being thoroughly evaluated and checked against relevant literature, software implementations, and other databases when available. The original data from the PNNL Basis Set Exchange is also available. This library is used to form the backend of the new Basis Set Exchange website. This project is a collaboration between the Molecular Sciences Software Institute (https://molssi.org) and the Environmental Molecular Sciences Laboratory (https://www.emsl.pnl.gov) ## Citation When publishing results obtained from use of the Basis Set Exchange software, please cite: * *A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community* Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, and Theresa L. Windus *J. Chem. Inf. Model.* **2019**, 59(11), 4814-4820 doi:[10.1021/acs.jcim.9b00725](https://doi.org/10.1021/acs.jcim.9b00725) For citing the previous EMSL/PNNL Basis Set Exchange, please cite the following references: * *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) * *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) ## Documentation Full user and developer documentation can be found at https://molssi-bse.github.io/basis_set_exchange An overview of the project and its design is also available at https://molssi-bse.github.io/basis_set_exchange/project_doc.html ## Command line interface This library also includes a command line interface. See https://molssi-bse.github.io/basis_set_exchange/bse_cli.html for how to use it. ## Installation This project can be installed via pip/PyPI. ``` pip install basis_set_exchange ``` If checking out from github, you can do a local install of the Python directory, ``` pip install -e . ``` ## Testing Tests can be run using `py.test -v` once installed. Thorough (but very long) tests can be run with `py.test --runslow`. ## Examples ```python import basis_set_exchange as bse # Obtain the STO-3G basis set in nwchem format (as a string) for hydrogen and carbon bse.get_basis('STO-3G', elements=[1,6], fmt='nwchem') # Obtain the references for the above bse.get_references('STO-3G', elements=[1,6], fmt='txt') ``` For more documentation, see https://molssi-bse.github.io/basis_set_exchange ## Command line Same as above, but using the command line ``$ bse get-basis sto-3g nwchem --elements=1,6`` ``$ bse get-refs sto-3g txt --elements=1,6`` ## License This project is released under the BSD 3-Clause license. See [LICENSE](LICENSE) for details. %package -n python3-basis-set-exchange Summary: The Basis Set Exchange Provides: python-basis-set-exchange BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-basis-set-exchange [![Continuous Integration](https://github.com/MolSSI-BSE/basis_set_exchange/workflows/Continuous%20Integration/badge.svg)](https://github.com/MolSSI-BSE/basis_set_exchange/actions?query=workflow%3A%22Continuous+Integration%22) [![codecov](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange) [![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) [![PyPI version](https://img.shields.io/pypi/v/basis_set_exchange.svg)](https://pypi.org/project/basis_set_exchange/) ## Basis Set Exchange Website If you are looking for the Basis Set Exchange website (which can be used to browse and download this data in a more user-friendly way), visit https://www.basissetexchange.org ## Overview This project is a library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data. The goal of this project is to create a consistent, thoroughly curated database of basis sets, and to provide a standard nomenclature for quantum chemistry. The data contained within this library is being thoroughly evaluated and checked against relevant literature, software implementations, and other databases when available. The original data from the PNNL Basis Set Exchange is also available. This library is used to form the backend of the new Basis Set Exchange website. This project is a collaboration between the Molecular Sciences Software Institute (https://molssi.org) and the Environmental Molecular Sciences Laboratory (https://www.emsl.pnl.gov) ## Citation When publishing results obtained from use of the Basis Set Exchange software, please cite: * *A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community* Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, and Theresa L. Windus *J. Chem. Inf. Model.* **2019**, 59(11), 4814-4820 doi:[10.1021/acs.jcim.9b00725](https://doi.org/10.1021/acs.jcim.9b00725) For citing the previous EMSL/PNNL Basis Set Exchange, please cite the following references: * *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) * *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) ## Documentation Full user and developer documentation can be found at https://molssi-bse.github.io/basis_set_exchange An overview of the project and its design is also available at https://molssi-bse.github.io/basis_set_exchange/project_doc.html ## Command line interface This library also includes a command line interface. See https://molssi-bse.github.io/basis_set_exchange/bse_cli.html for how to use it. ## Installation This project can be installed via pip/PyPI. ``` pip install basis_set_exchange ``` If checking out from github, you can do a local install of the Python directory, ``` pip install -e . ``` ## Testing Tests can be run using `py.test -v` once installed. Thorough (but very long) tests can be run with `py.test --runslow`. ## Examples ```python import basis_set_exchange as bse # Obtain the STO-3G basis set in nwchem format (as a string) for hydrogen and carbon bse.get_basis('STO-3G', elements=[1,6], fmt='nwchem') # Obtain the references for the above bse.get_references('STO-3G', elements=[1,6], fmt='txt') ``` For more documentation, see https://molssi-bse.github.io/basis_set_exchange ## Command line Same as above, but using the command line ``$ bse get-basis sto-3g nwchem --elements=1,6`` ``$ bse get-refs sto-3g txt --elements=1,6`` ## License This project is released under the BSD 3-Clause license. See [LICENSE](LICENSE) for details. %package help Summary: Development documents and examples for basis-set-exchange Provides: python3-basis-set-exchange-doc %description help [![Continuous Integration](https://github.com/MolSSI-BSE/basis_set_exchange/workflows/Continuous%20Integration/badge.svg)](https://github.com/MolSSI-BSE/basis_set_exchange/actions?query=workflow%3A%22Continuous+Integration%22) [![codecov](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange/branch/master/graph/badge.svg)](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange) [![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) [![PyPI version](https://img.shields.io/pypi/v/basis_set_exchange.svg)](https://pypi.org/project/basis_set_exchange/) ## Basis Set Exchange Website If you are looking for the Basis Set Exchange website (which can be used to browse and download this data in a more user-friendly way), visit https://www.basissetexchange.org ## Overview This project is a library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data. The goal of this project is to create a consistent, thoroughly curated database of basis sets, and to provide a standard nomenclature for quantum chemistry. The data contained within this library is being thoroughly evaluated and checked against relevant literature, software implementations, and other databases when available. The original data from the PNNL Basis Set Exchange is also available. This library is used to form the backend of the new Basis Set Exchange website. This project is a collaboration between the Molecular Sciences Software Institute (https://molssi.org) and the Environmental Molecular Sciences Laboratory (https://www.emsl.pnl.gov) ## Citation When publishing results obtained from use of the Basis Set Exchange software, please cite: * *A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community* Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, and Theresa L. Windus *J. Chem. Inf. Model.* **2019**, 59(11), 4814-4820 doi:[10.1021/acs.jcim.9b00725](https://doi.org/10.1021/acs.jcim.9b00725) For citing the previous EMSL/PNNL Basis Set Exchange, please cite the following references: * *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) * *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) ## Documentation Full user and developer documentation can be found at https://molssi-bse.github.io/basis_set_exchange An overview of the project and its design is also available at https://molssi-bse.github.io/basis_set_exchange/project_doc.html ## Command line interface This library also includes a command line interface. See https://molssi-bse.github.io/basis_set_exchange/bse_cli.html for how to use it. ## Installation This project can be installed via pip/PyPI. ``` pip install basis_set_exchange ``` If checking out from github, you can do a local install of the Python directory, ``` pip install -e . ``` ## Testing Tests can be run using `py.test -v` once installed. Thorough (but very long) tests can be run with `py.test --runslow`. ## Examples ```python import basis_set_exchange as bse # Obtain the STO-3G basis set in nwchem format (as a string) for hydrogen and carbon bse.get_basis('STO-3G', elements=[1,6], fmt='nwchem') # Obtain the references for the above bse.get_references('STO-3G', elements=[1,6], fmt='txt') ``` For more documentation, see https://molssi-bse.github.io/basis_set_exchange ## Command line Same as above, but using the command line ``$ bse get-basis sto-3g nwchem --elements=1,6`` ``$ bse get-refs sto-3g txt --elements=1,6`` ## License This project is released under the BSD 3-Clause license. See [LICENSE](LICENSE) for details. %prep %autosetup -n basis_set_exchange-0.9.1 %build %py3_build %install %py3_install install -d -m755 %{buildroot}/%{_pkgdocdir} if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi pushd %{buildroot} if [ -d usr/lib ]; then find usr/lib -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi if [ -d usr/lib64 ]; then find usr/lib64 -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi if [ -d usr/bin ]; then find usr/bin -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi if [ -d usr/sbin ]; then find usr/sbin -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi touch doclist.lst if [ -d usr/share/man ]; then find usr/share/man -type f -printf "\"/%h/%f.gz\"\n" >> doclist.lst fi popd mv %{buildroot}/filelist.lst . mv %{buildroot}/doclist.lst . %files -n python3-basis-set-exchange -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Thu Jun 08 2023 Python_Bot - 0.9.1-1 - Package Spec generated