austin-mroz / streusel

Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies

Author:	Austin Mroz

Overview

STREUSEL is a comprehensive, generalized data analysis data analysis software suite used to assess atomic and molecular volumes, pore volumes and surface areas of porous materials, and interaction energetics.

Installation

STREUSEL can be installed with pip:

$ pip install streusel

How To Cite

If you use STREUSEL please cite

https://github.com/austin-mroz/STREUSEL

and

https://doi.org/10.1039/D2SC00780K

Acknowledgements

This software was developed as a part of my PhD thesis, which I obtained under the advisement of Prof. Christopher H. Hendon and the University of Oregon (https://github.com/hmsoregon). The group members provided me with valuable feedback, for which I am very grateful

streusel's Issues

Plans for STREUSEL

• Implement flour for read/write cube file functionality

validate ``get_first_rise``

We need to make sure that the optimized sample_field for gaussian cube files (in gaussian_cube.py) returns the same volumes as those from the original algorithm