Porosity Evaluation tool
Project description
# porE ## PORosity Evaluation tool
[![license](https://img.shields.io/badge/license-APACHE2-green)](https://www.apache.org/licenses/LICENSE-2.0) [![language](https://img.shields.io/badge/language-Python3-blue)](https://www.python.org/) [![language](https://img.shields.io/badge/language-FORTRAN-blue)](https://www.fortran.com/) [![version](https://img.shields.io/badge/version-1.0.1-lightgrey)](https://github.com/kaitrepte/porE/blob/master/README.md) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3972196.svg)](https://doi.org/10.5281/zenodo.3972196)
Main developer:
Kai Trepte
Sebastian Schwalbe
## Installation (global pip installation) `bash $ pip3 install porE `
## Installation (local pip installation) `bash $ git clone https://github.com/kaitrepte/porE $ cd porE $ pip3 install -e . `
### Running the code There are three calculations types one can choose from:
OSA : Overlapping sphere approach. Calculates the porosity via two-body overlaps of spheres.
GPA : Grid point approach. Void and accessible porosity are calculated using a grid in the unit cell.
PSD : Pore size distribution. Using a Monte-Carlo scheme, the pore size distribution is calculated.
To run the code, go to the examples folder. The file run_porE.py contains examples for the execution on the non-GUI level. The file run_GUI.py will execute the graphical user interface, including all functionalities.
Special thanks goes to Sebastian Schwalbe for writing the GUI and for many other useful discussions.
## Additional information Limitations: Some elements regarding their vdW radii are not implemented yet. More will be done in the future.
The basic outline of the porE code and its applications are summarized in
[K. Trepte and S. Schwalbe, Systematic Analysis of Porosities in Metal-Organic Frameworks](https://chemrxiv.org/articles/Systematic_Analysis_of_Porosities_in_Metal-Organic_Frameworks/10060331), ChemRxiv, DOI: 10.26434/chemrxiv.10060331.v1, 2019
## Reference results Several results from porE are summarized in the porE/results folder.
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