bath_generator

This little python script helps with cutting a fragment in a cristal

It works from a cif file

This program need Atomsk to run, you can download it here :

http://atomsk.univ-lille1.fr/index.php

Please cite the creator of Atomsk :

Pierre Hirel, Comput. Phys. Comm. 197 (2015) 212

Use it with care, always check the output, it may work differently from what you expect.

I’m not responsible of a missuse of the results given, neither am I of any collateral such as your computer bursting into flame or any physical incident that could result of an improper use of this tool.

Work still in progress, only work with Sr2IrO4 atm

Might be a little slow if you try huge systems but it will never be stuck in a loop

You’ll also need python 2.7 with numpy installed

Feel free to use, modify it :)

If you detect any bug please send me an e-mail and I’ll try to fix it