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diff --git a/python-atomate.spec b/python-atomate.spec new file mode 100644 index 0000000..5210b19 --- /dev/null +++ b/python-atomate.spec @@ -0,0 +1,141 @@ +%global _empty_manifest_terminate_build 0 +Name: python-atomate +Version: 1.0.3 +Release: 1 +Summary: atomate has implementations of FireWorks workflows for Materials Science +License: modified BSD +URL: https://github.com/hackingmaterials/atomate +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/97/1a/30242bbf8944fc1df7ddfe3ecd7bdae993e457dfe21d29912002442eb249/atomate-1.0.3.tar.gz +BuildArch: noarch + + +%description +# <img alt="atomate" src="https://raw.githubusercontent.com/hackingmaterials/atomate/main/docs_rst/_static/atomate_logo_small.png" width="250"> + +[](https://github.com/hackingmaterials/atomate/actions/workflows/test.yml) +[](https://pypi.org/project/atomate) +[](https://pypi.org/project/atomate) +[](https://python.org/downloads) + +atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials. + +- **Website (including documentation):** https://hackingmaterials.github.io/atomate/ +- **Help/Support:** https://discuss.matsci.org/c/atomate +- **Source:** https://github.com/hackingmaterials/atomate + +If you find atomate useful, please encourage its development by citing the following paper in your research output: + +```txt +Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, +M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, +J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain, +A., Atomate: A high-level interface to generate, execute, and analyze +computational materials science workflows. Comput. Mater. Sci. 139, +140-152 (2017). +``` + + +%package -n python3-atomate +Summary: atomate has implementations of FireWorks workflows for Materials Science +Provides: python-atomate +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-atomate +# <img alt="atomate" src="https://raw.githubusercontent.com/hackingmaterials/atomate/main/docs_rst/_static/atomate_logo_small.png" width="250"> + +[](https://github.com/hackingmaterials/atomate/actions/workflows/test.yml) +[](https://pypi.org/project/atomate) +[](https://pypi.org/project/atomate) +[](https://python.org/downloads) + +atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials. + +- **Website (including documentation):** https://hackingmaterials.github.io/atomate/ +- **Help/Support:** https://discuss.matsci.org/c/atomate +- **Source:** https://github.com/hackingmaterials/atomate + +If you find atomate useful, please encourage its development by citing the following paper in your research output: + +```txt +Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, +M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, +J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain, +A., Atomate: A high-level interface to generate, execute, and analyze +computational materials science workflows. Comput. Mater. Sci. 139, +140-152 (2017). +``` + + +%package help +Summary: Development documents and examples for atomate +Provides: python3-atomate-doc +%description help +# <img alt="atomate" src="https://raw.githubusercontent.com/hackingmaterials/atomate/main/docs_rst/_static/atomate_logo_small.png" width="250"> + +[](https://github.com/hackingmaterials/atomate/actions/workflows/test.yml) +[](https://pypi.org/project/atomate) +[](https://pypi.org/project/atomate) +[](https://python.org/downloads) + +atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials. + +- **Website (including documentation):** https://hackingmaterials.github.io/atomate/ +- **Help/Support:** https://discuss.matsci.org/c/atomate +- **Source:** https://github.com/hackingmaterials/atomate + +If you find atomate useful, please encourage its development by citing the following paper in your research output: + +```txt +Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, +M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, +J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain, +A., Atomate: A high-level interface to generate, execute, and analyze +computational materials science workflows. Comput. Mater. Sci. 139, +140-152 (2017). +``` + + +%prep +%autosetup -n atomate-1.0.3 + +%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-atomate -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Thu May 18 2023 Python_Bot <Python_Bot@openeuler.org> - 1.0.3-1 +- Package Spec generated |