porran 0.1.0

PORous RANdom crystal structure generation

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.

Testing

PORRAN now uses a standard tests/ directory with pytest regression tests for core geometry and workflow behavior.

Install the test dependency and run the suite from the repository root:

pip install -e .[test]
pytest

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.