porran 0.0.8
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Description:
porran 0.0.8
PORRAN
PORous structure RANdom generation. Can be used for substituting atoms in porous crystals like zeolites, or doping Metal-Organic Frameworks. Algorithms used for substitutions are based on the ZEORAN program [1].
Installation
Install with pip
The simplest way to install PORRAN is through pip, which automatically gets the source code from PyPI:
pip install porran
Install from source
It is also possible to install PORRAN directly from the source. This can be done using the commands bellow:
git clone https://github.com/marko-petkovic/porran.git
cd porran
pip install .
Getting started
More examples will follow in the future
Examples
An example on using PORRAN to generate zeolite structures (MOR) with Al substitutions can be found here.
Using PORRAN to generate MOFs functionalized with lithium-alkoxide: mofs_example.
References
[1] Romero-Marimon, P., Gutiérrez-Sevillano, J. J., & Calero, S. (2023). Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites. Chemistry of Materials, 35(13), 5222-5231.
License:
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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