pyrast 0.1.0

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Overview

Python Real Adsorbed Solution Theory (pyRAST) is a package for modeling adsorption using ideal and real adsorbed solution theories. pyRAST was designed to be user-friendly and flexible, allowing users to easily control the fitting and calculation process.

Features

• Analytical single component isotherm fitting

• Vacancy solution theory (VST) isotherm fitting

• Single component interpolator isotherms

• Activity coefficient fitting for binary adsorbed mixtures (component loading or total loading)

• Multicomponent forward and reverse IAST calculations

• Binary forward and reverse RAST calculations

Usage

Please see the tutorial for a detailed overview of pyRAST’s functionality and usage. If you are looking for detailed documentation, please see the reference section. For a detailed description of the underlying theory, please see the manuscript (link to be added).

Installation

pyRAST is available on pyPI and can be installed using pip:

pip install pyrast

Citation

If you used pyRAST in your research, please cite the following paper:

To be added

pyRAST was built on the foundation of pyIAST by Cory Simon and pulled ideas from pyGAPS by Paul Iacomi. Please check out the work of these developers, too!

Acknowledgements

pyRAST was developed by Jonah Finkelstein in the Snurr Research Group at Northwestern University. The development of pyRAST was supported by: TBD

Development

If you wish to install pyRAST in development mode, clone the repository and run the following command in the root directory:

pip install -e .[dev]

If you wish to contribute to the development of pyRAST, please submit a pull request on the GitHub Repository or contact Jonah Finkelstein.

Questions?

If you have any questions, please contact Jonah Finkelstein at [e-mail]. Alternatively, you can open an issue on the GitHub repository.