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%global _empty_manifest_terminate_build 0
Name: python-AqOrg
Version: 0.1.14
Release: 1
Summary: Estimate thermodynamic properties of aqueous organic compounds
License: MIT License
URL: https://pypi.org/project/AqOrg/
Source0: https://mirrors.nju.edu.cn/pypi/web/packages/b9/6a/771c7d4102dd95992069eceb2682cd6a7da63158be63f71b8791cadd80b6/AqOrg-0.1.14.tar.gz
BuildArch: noarch
Requires: python3-chemparse
Requires: python3-pubchempy
Requires: python3-sigfig
Requires: python3-pandas
Requires: python3-rdkit
Requires: python3-pgradd
%description
# AqOrg
Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
This [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Introduction-Aq-Organic-Estimator.ipynb) introduces the underlying concepts.
## Installation
Install `AqOrg` with pip:
```
$ pip install AqOrg
```
## Usage
See this [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Aq-Organics-Feature-Demo/Aqueous-Organic-Molecules.ipynb) for examples.
%package -n python3-AqOrg
Summary: Estimate thermodynamic properties of aqueous organic compounds
Provides: python-AqOrg
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-AqOrg
# AqOrg
Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
This [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Introduction-Aq-Organic-Estimator.ipynb) introduces the underlying concepts.
## Installation
Install `AqOrg` with pip:
```
$ pip install AqOrg
```
## Usage
See this [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Aq-Organics-Feature-Demo/Aqueous-Organic-Molecules.ipynb) for examples.
%package help
Summary: Development documents and examples for AqOrg
Provides: python3-AqOrg-doc
%description help
# AqOrg
Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
This [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Introduction-Aq-Organic-Estimator.ipynb) introduces the underlying concepts.
## Installation
Install `AqOrg` with pip:
```
$ pip install AqOrg
```
## Usage
See this [Jupyter notebook demo](https://gitlab.com/worm1/worm-library/-/blob/master/4-Thermodynamic-Property-Estimation/Aq-Organics-Feature-Demo/Aqueous-Organic-Molecules.ipynb) for examples.
%prep
%autosetup -n AqOrg-0.1.14
%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-AqOrg -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Mon May 15 2023 Python_Bot <Python_Bot@openeuler.org> - 0.1.14-1
- Package Spec generated
|
