Metadata-Version: 2.1
Name: porE
Version: 1.0.2
Summary: Porosity Evaluation tool
Home-page: https://github.com/kaitrepte/porE
Author: Kai Trepte
Author-email: kai.trepte1987@gmail.com
License: APACHE2.0
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.
        
Platform: UNKNOWN
Description-Content-Type: text/markdown
