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+%global _empty_manifest_terminate_build 0
+Name:		python-AqEquil
+Version:	0.16.7
+Release:	1
+Summary:	Python tools for aqueous chemical speciation.
+License:	MIT License
+URL:		https://pypi.org/project/AqEquil/
+Source0:	https://mirrors.nju.edu.cn/pypi/web/packages/5a/24/f56ea2c7128d6ae990547de69f0103efa190b3b55f797a4d7d914cbab4ae/AqEquil-0.16.7.tar.gz
+BuildArch:	noarch
+
+Requires:	python3-rpy2
+Requires:	python3-pandas
+Requires:	python3-numpy
+Requires:	python3-matplotlib
+Requires:	python3-plotly
+Requires:	python3-ipython
+Requires:	python3-chemparse
+Requires:	python3-dill
+Requires:	python3-periodictable
+
+%description
+# AqEquil
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7601102.svg)](https://doi.org/10.5281/zenodo.7601102)
+
+Boyer, G., Robare, J., Ely, T., Shock, E.L.
+
+## About
+
+AqEquil is a Python 3 package that enables users to rapidly perform aqueous speciation calculations of water chemistry data for multiple samples by interfacing with [geochemical speciation software EQ3/6](https://github.com/LLNL/EQ3_6) (Wolery 2013, [Wolery 1979](https://inis.iaea.org/collection/NCLCollectionStore/_Public/10/474/10474294.pdf)).
+
+Water sample data in CSV format is automatically converted to a format readable by EQ3 and then speciated. Distributions of aqueous species, mineral saturation indices, oxidation reduction potentials, and more are data-mined and returned as Pandas tables and interactive Plotly visualizations.
+
+Speciated fluids can be further reacted with minerals in mass transfer calculations to produce tables and interactive diagrams of reaction paths and composition changes as a function of reaction progress.
+
+## Requirements
+
+AqEquil has only been tested with Ubuntu LTS 20.04.
+
+This installation requires the Linux version of EQ3/6 v8.0a, which can downloaded [here](https://github.com/LLNL/EQ3_6). Installation instructions are provided there.
+
+AqEquil must be installed into an environment with an R installation. See [these instructions](https://docs.anaconda.com/anaconda/user-guide/tasks/using-r-language/) for installing R with Anaconda.
+
+Additionally, the CHNOSZ package must be installed in R (see instructions below).
+
+## Installation
+
+### Installing EQ3/6 for Linux
+
+Installation instructions are packaged along with the Linux distribution of [EQ3/6 v8.0a](https://www-gs.llnl.gov/energy-homeland-security/geochemistry).
+
+Set the environment variable EQ36DA to the EQ3/6 database directory containing data1 files (the 'db' folder by default). Likewise, set EQ36CO to the directory with the eq3 executable (the 'bin' folder by default).
+
+### Installing CHNOSZ
+
+Open an R session. Install the CHNOSZ package with:
+
+```install.packages("CHNOSZ")```
+
+Once CHNOSZ is installed you can quit the R session.
+
+### Installing AqEquil
+
+Install AqEquil using pip:
+
+```pip install AqEquil```
+
+### Usage
+
+See this [demo notebook](https://nbviewer.jupyter.org/github/worm-portal/WORM-Library/blob/master/3-Aqueous-Speciation/1-Introduction-to-Aq-Speciation/2-Intro-to-Multi-Aq-Speciation.ipynb) for usage examples.
+
+
+
+
+%package -n python3-AqEquil
+Summary:	Python tools for aqueous chemical speciation.
+Provides:	python-AqEquil
+BuildRequires:	python3-devel
+BuildRequires:	python3-setuptools
+BuildRequires:	python3-pip
+%description -n python3-AqEquil
+# AqEquil
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7601102.svg)](https://doi.org/10.5281/zenodo.7601102)
+
+Boyer, G., Robare, J., Ely, T., Shock, E.L.
+
+## About
+
+AqEquil is a Python 3 package that enables users to rapidly perform aqueous speciation calculations of water chemistry data for multiple samples by interfacing with [geochemical speciation software EQ3/6](https://github.com/LLNL/EQ3_6) (Wolery 2013, [Wolery 1979](https://inis.iaea.org/collection/NCLCollectionStore/_Public/10/474/10474294.pdf)).
+
+Water sample data in CSV format is automatically converted to a format readable by EQ3 and then speciated. Distributions of aqueous species, mineral saturation indices, oxidation reduction potentials, and more are data-mined and returned as Pandas tables and interactive Plotly visualizations.
+
+Speciated fluids can be further reacted with minerals in mass transfer calculations to produce tables and interactive diagrams of reaction paths and composition changes as a function of reaction progress.
+
+## Requirements
+
+AqEquil has only been tested with Ubuntu LTS 20.04.
+
+This installation requires the Linux version of EQ3/6 v8.0a, which can downloaded [here](https://github.com/LLNL/EQ3_6). Installation instructions are provided there.
+
+AqEquil must be installed into an environment with an R installation. See [these instructions](https://docs.anaconda.com/anaconda/user-guide/tasks/using-r-language/) for installing R with Anaconda.
+
+Additionally, the CHNOSZ package must be installed in R (see instructions below).
+
+## Installation
+
+### Installing EQ3/6 for Linux
+
+Installation instructions are packaged along with the Linux distribution of [EQ3/6 v8.0a](https://www-gs.llnl.gov/energy-homeland-security/geochemistry).
+
+Set the environment variable EQ36DA to the EQ3/6 database directory containing data1 files (the 'db' folder by default). Likewise, set EQ36CO to the directory with the eq3 executable (the 'bin' folder by default).
+
+### Installing CHNOSZ
+
+Open an R session. Install the CHNOSZ package with:
+
+```install.packages("CHNOSZ")```
+
+Once CHNOSZ is installed you can quit the R session.
+
+### Installing AqEquil
+
+Install AqEquil using pip:
+
+```pip install AqEquil```
+
+### Usage
+
+See this [demo notebook](https://nbviewer.jupyter.org/github/worm-portal/WORM-Library/blob/master/3-Aqueous-Speciation/1-Introduction-to-Aq-Speciation/2-Intro-to-Multi-Aq-Speciation.ipynb) for usage examples.
+
+
+
+
+%package help
+Summary:	Development documents and examples for AqEquil
+Provides:	python3-AqEquil-doc
+%description help
+# AqEquil
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7601102.svg)](https://doi.org/10.5281/zenodo.7601102)
+
+Boyer, G., Robare, J., Ely, T., Shock, E.L.
+
+## About
+
+AqEquil is a Python 3 package that enables users to rapidly perform aqueous speciation calculations of water chemistry data for multiple samples by interfacing with [geochemical speciation software EQ3/6](https://github.com/LLNL/EQ3_6) (Wolery 2013, [Wolery 1979](https://inis.iaea.org/collection/NCLCollectionStore/_Public/10/474/10474294.pdf)).
+
+Water sample data in CSV format is automatically converted to a format readable by EQ3 and then speciated. Distributions of aqueous species, mineral saturation indices, oxidation reduction potentials, and more are data-mined and returned as Pandas tables and interactive Plotly visualizations.
+
+Speciated fluids can be further reacted with minerals in mass transfer calculations to produce tables and interactive diagrams of reaction paths and composition changes as a function of reaction progress.
+
+## Requirements
+
+AqEquil has only been tested with Ubuntu LTS 20.04.
+
+This installation requires the Linux version of EQ3/6 v8.0a, which can downloaded [here](https://github.com/LLNL/EQ3_6). Installation instructions are provided there.
+
+AqEquil must be installed into an environment with an R installation. See [these instructions](https://docs.anaconda.com/anaconda/user-guide/tasks/using-r-language/) for installing R with Anaconda.
+
+Additionally, the CHNOSZ package must be installed in R (see instructions below).
+
+## Installation
+
+### Installing EQ3/6 for Linux
+
+Installation instructions are packaged along with the Linux distribution of [EQ3/6 v8.0a](https://www-gs.llnl.gov/energy-homeland-security/geochemistry).
+
+Set the environment variable EQ36DA to the EQ3/6 database directory containing data1 files (the 'db' folder by default). Likewise, set EQ36CO to the directory with the eq3 executable (the 'bin' folder by default).
+
+### Installing CHNOSZ
+
+Open an R session. Install the CHNOSZ package with:
+
+```install.packages("CHNOSZ")```
+
+Once CHNOSZ is installed you can quit the R session.
+
+### Installing AqEquil
+
+Install AqEquil using pip:
+
+```pip install AqEquil```
+
+### Usage
+
+See this [demo notebook](https://nbviewer.jupyter.org/github/worm-portal/WORM-Library/blob/master/3-Aqueous-Speciation/1-Introduction-to-Aq-Speciation/2-Intro-to-Multi-Aq-Speciation.ipynb) for usage examples.
+
+
+
+
+%prep
+%autosetup -n AqEquil-0.16.7
+
+%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-AqEquil -f filelist.lst
+%dir %{python3_sitelib}/*
+
+%files help -f doclist.lst
+%{_docdir}/*
+
+%changelog
+* Tue Apr 11 2023 Python_Bot <Python_Bot@openeuler.org> - 0.16.7-1
+- Package Spec generated