PourPy

A Python-based library to generate Pourbaix diagrams (potential/pH diagram). PourPy is an open-source python package, capable of generating thermodynamic stability diagrams of solid phases and complexes in aqueous electrolytes. These so-called Pourbaix diagrams provide valuable information about the reactivity of chemical elements and compounds as a function of the electrochemical potential and the pH.

PourPy is intended as a tool, enabling users to inspect the reactivity of aqueous systems under full control of all chemical species considered. Users can define custom reactive systems containing elements, solid, aqueous and gaseous species thereof and build all (electro)chemical reactions to be displayed.

Dependencies

Here is the list of dependencies:

• argparse
• shapely (https://shapely.readthedocs.io/en/stable/)
• bokeh (for using bokeh as plotting backend)
• matplotlib (for using matplotlib as plotting backend)
• python (<= 3.10) and pip to install the Python package

Optional : For generationg documentation

• nbsphinx
• sphinx-autoapi
• sphinx_rtd_theme

Installation

Install the latest release from the Package repository:

pip install PourPy

Documentation

The latest documentation is available on readthedocs. Please refer to the documentation on how to use the PourPy package: pourbaix-diagrams.rtfd.io

Webapp

PourPy is also available as a webapp with all the functionalities PourPy Weabpp

Examples

For live and interacting examples mentioned in the documentation, please check the following link: Interactive examples

Contributing

Contributions to PourPy are welcome! Please follow the guidelines below.

Report an issue If you have an account on gitlab, you can submit an issue.

Submit a patch / merge-request Follow this guide to create a merge request on GitLab. Please target the repository's main branch.

License

PourPy is distributed under the terms of GNU LGPL v3