# AqEquil
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5851361.svg)](https://doi.org/10.5281/zenodo.5851361)
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://www-gs.llnl.gov/energy-homeland-security/geochemistry) [(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 Matplotlib visualizations. Additionally, EQ6 can be called to speciate .6i input files.
## 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://www-gs.llnl.gov/energy-homeland-security/geochemistry). 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.
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资源分类:Python库 所属语言:Python 资源全名:AqEquil-0.15.3.tar.gz 资源来源:官方 安装方法:https://lanzao.blog.csdn.net/article/details/101784059
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AqEquil-0.15.3.tar.gz (13个子文件)
AqEquil-0.15.3
PKG-INFO 3KB
AqEquil
__init__.py 48B
AqSpeciation.py 217KB
HKF_cgl.py 30KB
AqEquil.egg-info
PKG-INFO 3KB
requires.txt 73B
not-zip-safe 2B
SOURCES.txt 265B
top_level.txt 8B
dependency_links.txt 1B
setup.cfg 42B
setup.py 864B
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