[CP2K:6528] Re: reading dcd files

[Ole Schütt]

Hi Steve,

> Do you mean cp2k.org or somewhere else? 

Yes, exactly. Maybe as http://cp2k.org/tools:dumpdcd or 
http://cp2k.org/howto:read_dcd_files .

For what solution did you settle now? Are you using a combination of seek() 
and numpy.fromfile() to parse the DCD file directly, or are you calling 
dumpdcd in a pipe?

In any case, I think this is a pretty common post-processing step that is 
worth documenting for the community.

Cheers,
Ole

Am Donnerstag, 21. Mai 2015 16:42:18 UTC+2 schrieb Steve Schmerler:
>
> On May 20 05:40 -0700, Ole Schütt wrote: 
> > Hi Steve, 
> > 
> > if I recall correctly you are not the first to struggle with this issue. 
> > Maybe you could write a short wiki-page, once you have it all figured 
> out? 
>
> Well what I wrote is what I found out. I'm not sure if that qualifies as 
> sufficient wiki material. Do you mean cp2k.org or somewhere else? If I 
> get around to implement something which works for lammps and cp2k 
> without hassle, then yes I could certainly do that. 
>
> best, 
> Steve 
>
> -- 
> Steve Schmerler 
> Institut für Theoretische Physik 
> TU Freiberg, Germany 
>
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