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%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 <Python_Bot@openeuler.org> - 0.13.0-1
- Package Spec generated
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