Metadata-Version: 2.1
Name: AqEquil
Version: 0.8.5
Summary: Python tools for aqueous chemical speciation.
Home-page: UNKNOWN
Author: Grayson Boyer
Author-email: gmboyer@asu.edu
License: UNKNOWN
Description: # AqEquil
        
        Grayson Boyer, PhD
        
        GEOPIG Lab, Arizona State University
        
        Tucker Ely, PhD
        
        Toner Lab, University of Minnesota
        
        ## 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://gitlab.com/worm1/worm-library/-/blob/master/3-Aqueous-Speciation/1-Introduction-to-Aq-Speciation/2-Intro-to-Multi-Aq-Speciation.ipynb) for usage examples.
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
