Crystal-MET/README.md

# 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

This program also need few python packages:

numpy
scipy

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.


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


Feel free to use, modify it :)

If you detect any bug please send me an e-mail and I'll try to fix it
Initial commit 2019-03-15 10:59:16 +01:00			`# bath_generator`
			`This little python script helps with cutting a fragment in a cristal`
Update README.md 2019-03-15 11:01:24 +01:00
Now the axis orientation works with other compounds 2019-03-18 14:36:09 +01:00			`It works from a cif file`

Update README.md 2019-03-15 11:01:24 +01:00			`This program need Atomsk to run, you can download it here :`

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

Guess it is the real release 2019-04-17 15:06:53 +02:00			`This program also need few python packages:`

			`numpy`
			`scipy`

README update 2019-03-19 15:43:06 +01:00			`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.`

Update README.md 2019-03-15 11:01:24 +01:00
First version of the code 2019-03-15 11:04:19 +01:00
Findfrag and eivgen still work only with Sr2IrO4 2019-03-19 14:52:21 +01:00			`Might be a little slow if you try huge systems but it will never be stuck in a loop`
First version of the code 2019-03-15 11:04:19 +01:00

Update README.md 2019-03-15 11:01:24 +01:00			`Feel free to use, modify it :)`

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