Re: [cclib-devel] cclib support for NWChem

[Karol M. L. <kar...@gm...>]

On Monday 10 March 2008 15:20, Noel O'Boyle wrote:
> On 10/03/2008, Jeff Hammond <jef...@gm...> wrote:
> > Dear cclib developers,
> >
> >  I read your JCC article and felt very lame because I'm still using
> >  'grep' to parse output files, despite knowing far better tools for the
> >  purpose.  cclib would seem to mitigate my laziness, except that it
> >  doesn't currently support NWChem, Aces or Dalton, three of the
> >  programs I use most often.  Although I use a fourth code, PSI,
> >  infrequently, but as it is the only GPLed quantum chemistry code that
> >  compares to the commercial codes, perhaps you are interested in
> >  supporting it as well.  It's also the only fully C/C++ QC code out
> >  there and will likely overtake GAMESS as the de facto free code for
> >  non-DOE (ie supercomputer) users.  While PSI and Aces are more for the
> >  high-accuracy community, NWChem and Dalton are popular in the DFT
> >  crowd, particularly for their extensibility (parallel and properties)
> >  which is unrivaled by the codes you currently support.
> >
> >  I wonder if I can help you support these programs.  I don't have time
> >  to learn all that is necessary to write the parser code for the MO
> >  vectors, but I should be able to write a parser for all the scalers
> >  and other simple stuff.  If someone wants to deal with the MO vectors
> >  and related quantities, I would be happy to provide all manner of
> >  output files and technical support to that end.  All these codes all
> >  store MO vectors as binary data somewhere and should use a standard
> >  format.  Dalton and Aces may be the same since they use the integral
> >  code.  I don't know the internal format of NWChem but I'm a developer
> >  so it would somewhat pathetic if I was not able to figure it out from
> >  the source.
> >
> >  If you have any suggestions for how to proceed, please let me know.  I
> >  can't say that I'm going to make progress in the next few weeks due to
> >  ACS preparations, but I should have time for it after that.
>
> This sounds fantastic Jeff. Of course we're interested, and we'd
> appreciate any help you can give. I'm up to my eyeballs until the ACS
> also. Why don't we meet up there and have a chat? (cclib has blanket
> coverage of the ACS this year with me at New Orleans, and Adam at
> Philadelphia)

Jeff & Noel,

 I'd help out with NWChem, since I sometimes use it also. I've just created a 
working branch for it in our SVN repository. When I get the newest version 
(NWChem5.1 is it?) and the time I'll add some test jobs.

Cheers,
Karol

-- 
written by Karol Langner
Fri Mar 21 14:20:59 CET 2008