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Pitzer model for chemical activities in aqueous solutions

Project description

Pytzer

Tests Coverage pypi badge DOI Docs License: GPL v3 Code style: black

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.

Installation

Due to its dependency on JAX, Pytzer can only be installed on Unix systems, although it does work on Windows via WSL.

For general use

Install with pip:

pip install pytzer

Note that you should also install the dependencies (especially NumPy) using pip, not conda, for best performance. This happens automatically with the above command if the dependencies are not already installed.

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

For development

Use the environment.yml file to create a new environment with Conda:

conda env create -f environment.yml

Then, fork and/or clone this repo to somewhere that your Python can see it.

Documentation

A work in progress at pytzer.readthedocs.io.

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. (2021). 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()

Project details


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Files for Pytzer, version 0.5.2
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