[CP2K:2089] ASE calculator and python in general

Fawzi Mohamed fa... at gmx.ch
Mon May 25 11:12:59 CEST 2009


On 20-mag-09, at 17:52, Ondrej Marsalek wrote:

>
> Hi,
>
> I am interested in using CP2K from Python. In particular, I would like
> to see CP2K as a calculator for ASE (https://wiki.fysik.dtu.dk/ase/).
>
> I have looked at cp2k/tools/ASE and /cp2k/tools/cp2kController. I was
> able to build the CP2K shell and use it directly as well as through
> cp2k_shell.py. The code in the ASE directory is very old and would  
> need
> to get updated to use current ASE and numpy.
>
> I would like to work on updating or reworking this code, so that CP2K
> can be used from ASE. As I have minimum Fortran experience and only
> basic knowledge of the CP2K code, it would be great to cooperate on  
> this
> with someone. I am fine with Python and C.
>
> Is there someone else interested in this? If you do not want to work  
> on
> it, but want to comment/request/warn, that is, of course, welcome as
> well. It seems that most of the original work has been done by Fawzi
> Mohamed. Are you still interested, Fawzi?

We have began to work on this, who is interested should contact us, or  
post here.

Fawzi & Ondrej



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