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

[Tiziano Müller]

Hi Elizabeth,

there are are also the libcp2k-based Python bindings you can build with 
(required are numpy and cython):

     make python-bindings

An example Python script to use them (and to get positions and forces 
from a force_env), some tests and a README are in src/start/python/.

For running with MPI you will also need mpi4py.

Best regards,
Tiziano

On 4/14/21 3:14 AM, Elizabeth Lee wrote:
> 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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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch