ASE calculator and python in general

Ondrej Marsalek ondrej.... at gmail.com
Wed May 20 17:52:41 CEST 2009


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?

Best regards,
Ondrej



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