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author | CoprDistGit <infra@openeuler.org> | 2023-05-05 13:42:56 +0000 |
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committer | CoprDistGit <infra@openeuler.org> | 2023-05-05 13:42:56 +0000 |
commit | 751b4ce0afaf6c599c4848f26184a76690713758 (patch) | |
tree | 55b99b87f8074eeb65e6c1e72bee57b274222f40 | |
parent | f41af1d3fa72b4a65d0c3fe819010b8d6476266d (diff) |
automatic import of python-aarontoolsopeneuler20.03
-rw-r--r-- | .gitignore | 1 | ||||
-rw-r--r-- | python-aarontools.spec | 140 | ||||
-rw-r--r-- | sources | 1 |
3 files changed, 142 insertions, 0 deletions
@@ -0,0 +1 @@ +/AaronTools-1.0b18.tar.gz diff --git a/python-aarontools.spec b/python-aarontools.spec new file mode 100644 index 0000000..acd47b6 --- /dev/null +++ b/python-aarontools.spec @@ -0,0 +1,140 @@ +%global _empty_manifest_terminate_build 0 +Name: python-AaronTools +Version: 1.0b18 +Release: 1 +Summary: Tools for measuring and manipulating molecular structures +License: GNU General Public License v3 (GPLv3) +URL: https://github.com/QChASM/AaronTools.py +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/91/fb/099fc930d9aac8ddf437fe5752bc0b6e73cb4d71ac192a3b859d0610d50a/AaronTools-1.0b18.tar.gz +BuildArch: noarch + +Requires: python3-numpy +Requires: python3-scipy +Requires: python3-pdfminer +Requires: python3-jinja2 +Requires: python3-matplotlib + +%description +<a href="https://badge.fury.io/py/AaronTools"><img src="https://badge.fury.io/py/AaronTools.svg" alt="PyPI version" height="18"></a> +# AaronTools.py +AaronTools provides a collection of tools for automating routine tasks encountered when running quantum chemistry computations. + +These tools can be used either directly within a Python script using AaronTools objects, or via a series of command-line scripts. + +See the <a href="https://github.com/QChASM/AaronTools.py/wiki">Wiki</a> for installation and usage. + +AaronTools is described in +"QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> <b>11</b>, e1510 (2021)</a>. + +A Perl implementation of AaronTools is also <a href="https://github.com/QChASM/AaronTools">available here.</a> +However, users are <em>strongly urged</em> to use the Python version since it has far more powerful features and, unlike the Perl version, will continue to be developed and supported. + +## Citation +If you use the Python AaronTools, please cite: + +V. M. Ingman, A. J. Schaefer, L. R. Andreola, and S. E. Wheeler "QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> <b>11</b>, e1510 (2021)</a> + +## Contact +If you have any questions or would like to discuss bugs or additional needed features, feel free to contact us at qchasm@uga.edu + + +%package -n python3-AaronTools +Summary: Tools for measuring and manipulating molecular structures +Provides: python-AaronTools +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-AaronTools +<a href="https://badge.fury.io/py/AaronTools"><img src="https://badge.fury.io/py/AaronTools.svg" alt="PyPI version" height="18"></a> +# AaronTools.py +AaronTools provides a collection of tools for automating routine tasks encountered when running quantum chemistry computations. + +These tools can be used either directly within a Python script using AaronTools objects, or via a series of command-line scripts. + +See the <a href="https://github.com/QChASM/AaronTools.py/wiki">Wiki</a> for installation and usage. + +AaronTools is described in +"QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> <b>11</b>, e1510 (2021)</a>. + +A Perl implementation of AaronTools is also <a href="https://github.com/QChASM/AaronTools">available here.</a> +However, users are <em>strongly urged</em> to use the Python version since it has far more powerful features and, unlike the Perl version, will continue to be developed and supported. + +## Citation +If you use the Python AaronTools, please cite: + +V. M. Ingman, A. J. Schaefer, L. R. Andreola, and S. E. Wheeler "QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> <b>11</b>, e1510 (2021)</a> + +## Contact +If you have any questions or would like to discuss bugs or additional needed features, feel free to contact us at qchasm@uga.edu + + +%package help +Summary: Development documents and examples for AaronTools +Provides: python3-AaronTools-doc +%description help +<a href="https://badge.fury.io/py/AaronTools"><img src="https://badge.fury.io/py/AaronTools.svg" alt="PyPI version" height="18"></a> +# AaronTools.py +AaronTools provides a collection of tools for automating routine tasks encountered when running quantum chemistry computations. + +These tools can be used either directly within a Python script using AaronTools objects, or via a series of command-line scripts. + +See the <a href="https://github.com/QChASM/AaronTools.py/wiki">Wiki</a> for installation and usage. + +AaronTools is described in +"QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> <b>11</b>, e1510 (2021)</a>. + +A Perl implementation of AaronTools is also <a href="https://github.com/QChASM/AaronTools">available here.</a> +However, users are <em>strongly urged</em> to use the Python version since it has far more powerful features and, unlike the Perl version, will continue to be developed and supported. + +## Citation +If you use the Python AaronTools, please cite: + +V. M. Ingman, A. J. Schaefer, L. R. Andreola, and S. E. Wheeler "QChASM: Quantum Chemistry Automation and Structure Manipulation" <a href="http://dx.doi.org/10.1002/wcms.1510" target="_blank"><i>WIREs Comp. Mol. Sci.</i> <b>11</b>, e1510 (2021)</a> + +## Contact +If you have any questions or would like to discuss bugs or additional needed features, feel free to contact us at qchasm@uga.edu + + +%prep +%autosetup -n AaronTools-1.0b18 + +%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-AaronTools -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Fri May 05 2023 Python_Bot <Python_Bot@openeuler.org> - 1.0b18-1 +- Package Spec generated @@ -0,0 +1 @@ +5b028c097bb0aee603898209ef23e931 AaronTools-1.0b18.tar.gz |