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%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
|
