%global _empty_manifest_terminate_build 0 Name: python-qmflows Version: 0.13.0 Release: 1 Summary: Automation of computations in quantum chemistry License: LGPLv3 URL: https://github.com/SCM-NV/qmflows Source0: https://mirrors.aliyun.com/pypi/web/packages/1e/c5/dd99fa8c5cf2f6fcd7c609eed9e564eb407c2d8a3700751367e3af89a047/qmflows-0.13.0.tar.gz BuildArch: noarch Requires: python3-more-itertools Requires: python3-h5py Requires: python3-numpy Requires: python3-pandas Requires: python3-noodles Requires: python3-plams Requires: python3-pyparsing Requires: python3-pyyaml Requires: python3-filelock Requires: python3-packaging Requires: python3-sphinx Requires: python3-sphinx-autodoc-typehints Requires: python3-sphinx-rtd-theme Requires: python3-nbsphinx Requires: python3-jupyter Requires: python3-pandoc Requires: python3-bleach Requires: python3-assertionlib Requires: python3-pytest Requires: python3-pytest-cov Requires: python3-pytest-mock Requires: python3-typing-extensions Requires: python3-sphinx Requires: python3-sphinx-autodoc-typehints Requires: python3-sphinx-rtd-theme Requires: python3-nbsphinx Requires: python3-jupyter Requires: python3-pandoc Requires: python3-bleach Requires: python3-rdkit-pypi Requires: python3-rdkit Requires: python3-assertionlib Requires: python3-pytest Requires: python3-pytest-cov Requires: python3-pytest-mock Requires: python3-typing-extensions %description Research on modern computational quantum chemistry relies on a set of computational tools to carry out calculations. The complexity of the calculations usually requires intercommunication between the aforementioned tools, such communication is usually done through shell scripts that try to automate input/output actions like: launching the computations in a cluster, reading the resulting output and feeding the relevant numerical result to another program. Such scripts are difficult to maintain and extend, requiring a significant programming expertise to work with them. Being then desirable a set of automatic and extensible tools that allows to perform complex simulations in heterogeneous hardware platforms. This library tackles the construction and efficient execution of computational chemistry workflows. This allows computational chemists to use the emerging massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing. %package -n python3-qmflows Summary: Automation of computations in quantum chemistry Provides: python-qmflows BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-qmflows Research on modern computational quantum chemistry relies on a set of computational tools to carry out calculations. The complexity of the calculations usually requires intercommunication between the aforementioned tools, such communication is usually done through shell scripts that try to automate input/output actions like: launching the computations in a cluster, reading the resulting output and feeding the relevant numerical result to another program. Such scripts are difficult to maintain and extend, requiring a significant programming expertise to work with them. Being then desirable a set of automatic and extensible tools that allows to perform complex simulations in heterogeneous hardware platforms. This library tackles the construction and efficient execution of computational chemistry workflows. This allows computational chemists to use the emerging massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing. %package help Summary: Development documents and examples for qmflows Provides: python3-qmflows-doc %description help Research on modern computational quantum chemistry relies on a set of computational tools to carry out calculations. The complexity of the calculations usually requires intercommunication between the aforementioned tools, such communication is usually done through shell scripts that try to automate input/output actions like: launching the computations in a cluster, reading the resulting output and feeding the relevant numerical result to another program. Such scripts are difficult to maintain and extend, requiring a significant programming expertise to work with them. Being then desirable a set of automatic and extensible tools that allows to perform complex simulations in heterogeneous hardware platforms. This library tackles the construction and efficient execution of computational chemistry workflows. This allows computational chemists to use the emerging massively parallel compute environments in an easy manner and focus on interpretation of scientific data rather than on tedious job submission procedures and manual data processing. %prep %autosetup -n qmflows-0.13.0 %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-qmflows -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Tue Jun 20 2023 Python_Bot - 0.13.0-1 - Package Spec generated