automatic import of python-qmflowsopeneuler20.03

3 files changed, 146 insertions, 0 deletions

diff --git a/.gitignore b/.gitignore
index e69de29..44ff8e6 100644
--- a/.gitignore
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+/qmflows-0.13.0.tar.gz
diff --git a/python-qmflows.spec b/python-qmflows.spec
new file mode 100644
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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
diff --git a/sources b/sources
new file mode 100644
index 0000000..1675196
--- /dev/null
+++ b/sources
@@ -0,0 +1 @@
+c06ff6707f58b334d3490fe2cde3ed2d  qmflows-0.13.0.tar.gz