[CP2K-user] [CP2K:15126] Possible python interface and passing forces to cp2k

[hut... at chem.uzh.ch]

Hi

you can also get some inspiration from

cp2k/tools/f77_interface

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Elizabeth Lee" 
Sent by: cp... at googlegroups.com
Date: 04/14/2021 03:14AM
Subject: [CP2K:15126] Possible python interface and passing forces to cp2k

Hello everyone,

I was wondering if there is a way to pass positions & forces to and from cp2k MD integrator with some python interface?
It seems like cp2k has a "driver" mode that works with IPi as shown below:

https://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/MOTION/DRIVER.html

But it is not clear to me what can be passed to and from cp2k when using in the driver mode.

Thank you.

Best,

Elizabeth  
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