Possible python interface and passing forces to cp2k

[Elizabeth Lee]

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

[Vladimir Rybkin]

Dear Elizabeth,

ASE uses CP2K as calculator. 

https://wiki.fysik.dtu.dk/ase/

i-PI is another MD software working with CP2K forces:

http://ipi-code.org/

Yours, 

Vladimir

среда, 14 апреля 2021 г. в 03:14:21 UTC+2, elizam...@gmail.com:

[hut...@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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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Subject: [CP2K:15126] Possible python interface and passing forces to cp2k

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[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

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[Elizabeth Lee]

Thank you so much, everyone, for your responses!

After looking at cp2k/src/f77_interface.F and cp2k/src/start/python, it seems like there are functions for returning forces acting on each atoms, e.g., get_force(). 

Are there functions that can be called via python where one could add external forces to cp2k at time t, and then have cp2k to output the new position, velocity, and forces at time t + delta t? 

Any insight on this is greatly appreciated.

Best,

Elizabeth

[hut...@chem.uzh.ch]

Hi

it seems to me what you are looking for is i-Pi (or ASE).

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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Date: 04/21/2021 08:05AM
Subject: Re: [CP2K:15170] Possible python interface and passing forces to cp2k

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