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

[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, eli... at gmail.com: 

> 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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