[CP2K-user] 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210413/2789ca23/attachment.htm>