pyCHNOSZ 0.0.1

Python wrapper for the R package CHNOSZ by Dr. Jeffrey Dick

pyCHNOSZ

Author: Dr. Grayson Boyer, GEOPIG Lab, Arizona State University

This is a python wrapper for certain functions in the R package CHNOSZ by Dr. Jeffrey Dick.

Features

Currently, the following CHNOSZ functions are supported in pyCHNOSZ:

• subcrt - Calculate standard state partial molal thermodynamic properties of reactions at elevated temperatures and pressures.

Requirements

This package must be installed into an environment that has an R installation. See these instructions for installing R with Anaconda. Additionally, the CHNOSZ package for R must be installed (see instructions below).

Installation

Installing CHNOSZ

Open an R session. Install the CHNOSZ package with:

install.packages("CHNOSZ")

Once CHNOSZ is installed you may quit the R session.

Installing pyCHNOSZ

Install pyCHNOSZ using pip:

$ pip install pyCHNOSZ

Usage

Get thermodynamic properties of reactions

See the original documentation for subcrt. Useage in pyCHNOSZ is the same, except python lists are used in place of R's vectors. The function produces a dictionary of results stored in pandas dataframes.

subcrt(species=["H2", "O2", "H2O"], coeff=[-1.0, -0.5, 1.0],
       state=["aq", "gas", "liq"], T=[30, 50], P=100)

subcrt: 3 species at 2 values of T (ºC) and P (bar) (wet) [energy units: cal]

{'reaction':       coeff    name formula state  ispecies
 62     -1.0      H2      H2    aq      62.0
 2612   -0.5  oxygen      O2   gas    2612.0
 1       1.0   water     H2O   liq       1.0,
 'out':       T    P       rho       logK             G             H         S  \
 1  30.0  100  1.000017  43.855086 -60832.380282 -67420.887872 -21.89070   
 2  50.0  100  0.992305  40.834419 -60379.262657 -67882.530994 -23.36663   

           V         Cp  
 1 -7.494052 -24.126268  
 2 -8.259704 -20.941879  }