[CP2K:6569] Re: reading dcd files

Steve Schmerler elco... at gmail.com
Tue Jun 2 20:23:15 UTC 2015

On Jun 02 05:51 -0700, Ole Schütt wrote:
> I did not realize that you had such an elaborate library project going on, 
> pretty cool :-)
> I added your project our collections of tools: http://cp2k.org/tools:pwtools
> Feel free to elaborate on the page.

Thanks! Yes, I'll add some more content. 

> Hmm, looks like your are still doing quite a bit of processing in python. 
> In principle one should be able to get pretty close to the Fortran 
> performance by just using numpy routines. But I guess you are aware of that 
> ;-)

Yes as I said, this is a pretty naive straight-forward implementation,
which I used primarily to understand the dcd format. For a fast version
(about 10x) on should use the Fortran variant. Optimizing this is kind
of fun and probably rather trivial (hint: use line_profiler [1]), so if
someone with a PhD in numpyology beats me to the punch, you're welcome!


[1] https://github.com/rkern/line_profiler

Steve Schmerler
Institut für Theoretische Physik
TU Freiberg, Germany

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