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

Vladimir Rybkin rybk... at gmail.com
Thu Apr 15 12:25:54 UTC 2021

Dear Elizabeth,

ASE uses CP2K as calculator. 


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




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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