diff options
Diffstat (limited to 'python-basis-set-exchange.spec')
| -rw-r--r-- | python-basis-set-exchange.spec | 378 |
1 files changed, 378 insertions, 0 deletions
diff --git a/python-basis-set-exchange.spec b/python-basis-set-exchange.spec new file mode 100644 index 0000000..5caabd0 --- /dev/null +++ b/python-basis-set-exchange.spec @@ -0,0 +1,378 @@ +%global _empty_manifest_terminate_build 0 +Name: python-basis-set-exchange +Version: 0.9 +Release: 1 +Summary: The Basis Set Exchange +License: BSD-3C +URL: https://github.com/MolSSI-BSE/basis_set_exchange +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/75/52/adc893828e150eeb0e3e0040feed4ffa7df95f351168ddde314e6de51505/basis_set_exchange-0.9.tar.gz +BuildArch: noarch + + +%description +[](https://github.com/MolSSI-BSE/basis_set_exchange/actions?query=workflow%3A%22Continuous+Integration%22) +[](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange) +[](https://lgtm.com/projects/g/MolSSI-BSE/basis_set_exchange/context:python) +[](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 +[](https://github.com/MolSSI-BSE/basis_set_exchange/actions?query=workflow%3A%22Continuous+Integration%22) +[](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange) +[](https://lgtm.com/projects/g/MolSSI-BSE/basis_set_exchange/context:python) +[](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 +[](https://github.com/MolSSI-BSE/basis_set_exchange/actions?query=workflow%3A%22Continuous+Integration%22) +[](https://codecov.io/gh/MolSSI-BSE/basis_set_exchange) +[](https://lgtm.com/projects/g/MolSSI-BSE/basis_set_exchange/context:python) +[](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 + +%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 +* Mon May 15 2023 Python_Bot <Python_Bot@openeuler.org> - 0.9-1 +- Package Spec generated |