ASE calculator and python in general

Ondrej Marsalek ondrej.... at
Wed May 20 15:52:41 UTC 2009


I am interested in using CP2K from Python. In particular, I would like
to see CP2K as a calculator for 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 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?

Best regards,

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