i-pi-dev_archive icon indicating copy to clipboard operation
i-pi-dev_archive copied to clipboard

Published 20 hours ago • verified publisher icon lab-cosmo

Implementation of new dynamics model

Open zerothi opened this issue 6 years ago • 6 comments

Dear dev's

I am interested in using iPi as a backend communicator with a DFT program (in this case Siesta) by implementing my own dynamics class in Python, possibly on top of an already implemented i-Pi MD method.

I.e. the basic use would be using i-Pi as a coordinate/force communicator.

I have searched around in the code-base for such an example, to no avail. Also the manual does not mention such a case (or did I miss it?).

  1. Is i-Pi directly enabled to hook a class into the machinery using sockets etc.?
  2. If so, where should I start to implement such things? I looked at #227 which seems to suggest what to do, but I could not figure out what to do (other than manipulating the Motion class).

Any help would be greatly appreciated. If successful I would be happy to back-contribute such an example/tutorial to the development.

zerothi avatar Apr 10 '18 13:04 zerothi