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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
[](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
[](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
[](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
|
