Wrapping cp2k

[Toon]

Hi Matt,

I will first work through the details of the relevant literature and a
standard text book, before asking further questions. If I can't make
it work, I'll get back in touch. (Also when it works, I'll let you
know of course.) Thanks for your help.

best regards,

Toon


On 5 mei, 19:00, Matt <obfis... at gmail.com> wrote:
> Hi Toon.  As Juerg mentioned, GEMC is already in the code (if you look
> in cp2k/tests/MC/regests, you will find a couple input file examples),
> and I have tested it for Fist/KG/QS (we've published simulations on QS
> before, and I think we're in the process of publishing one on KG).  I
> admit that the input structure is a little convoluted for GEMC at the
> moment, and I apologize for that.  Please, if you have any questions
> about how things work or need more information I would be happy to
> respond.  Be warned that my email access will become sporadic after
> next week as I'm moving to Africa, but I'll help you in any way I
> can.  If you're familiar with GEMC, I hope there is enough
> documentation about the keywords in the code that it won't be too
> difficult to figure out.  I'm excited that there is someone else out
> there who wants to use CP2K-MC.
>
> In regards to your wrapper comment, we did initially debate that
> question (easier to write the MC routines natively, or through an
> interface).  In the end we decided to put everything directly into the
> source into a style that resembles that used by the rest of the
> developers, in hopes that maintainence would be easier.
>
>                Cheers, Matt
>