Pytzer 0.6.0

The Pitzer model for chemical activities and equilibria in aqueous solutions in Python

Pytzer

Pytzer is a Python implementation of the Pitzer model for chemical activities in aqueous solutions [P91] plus solvers to determine the equilibrium state of the system.

Pytzer is in beta! Use at your own peril.

• Pytzer
  • Installation
    • For general use
  • Documentation
  • Citation

Installation

For general use

Install with pip (any OS):

pip install pytzer

On Mac or Linux, you can alternatively install from conda-forge:

conda install conda-forge::pytzer

However, the above will not work on Windows, because jax is not on conda-forge for Windows - so use pip instead.

Once installed, you will need to set the environment variable JAX_ENABLE_X64=True. For example, using conda:

conda env config vars set JAX_ENABLE_X64=True

Documentation

A work in progress at pytzer.hseao3.group.

Citation

Pytzer is maintained by Dr Matthew P. Humphreys at the NIOZ Royal Netherlands Institute for Sea Research (Texel, the Netherlands).

For now, the appropriate citation is:

Humphreys, Matthew P. and Schiller, Abigail J. (2024). Pytzer: the Pitzer model for chemical activities and equilibria in aqueous solutions in Python (beta). Zenodo. doi:10.5281/zenodo.2637914.

Please report which version of Pytzer you are using. You can find this in Python with:

import pytzer as pz
pz.hello()