[CP2K:37] Wrapping cp2k

[Teodoro Laino]

There's still one more possibility:

Good idea, it's already implemented.. ;-)

There's the possibility to get instead of an executable an object  
file of cp2k that can be called
from another program (in c, python whatever)..
Fawzi worked a lot on that and it is the core of the fortran77  
interface..
I guess he (Fawzi) will reply for sure on this topic..

Cheers
Teo

p.s.: Just one consideration.. as long as you work with system of  
small dimensions the IO overhead is not a problem..
But that is not true if you go to several tens of thousands of atoms  
(using the classical module) where the time to setup the
calculation is larger than the time to compute 1 energy/force..  Just  
consider that..


On 4 May 2007, at 18:19, Toon wrote:

> What do you think of this idea? To make things easier, you are invited
> to reply, quoting one of the following lines, followed by your
> comments:
>
> * Good idea, I'll implemented this right now.
> * Good idea, but do it yourselves. We would be happy to include your
> contributions in the main code once it works.
> * Good idea, but do it yourselves and it might take a very long time
> before this will be a part of cp2k.
> * Bad idea. :-(

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