Re: [cclib-devel] cclib support for NWChem

[Noel O'B. <bao...@gm...>]

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)

Noel


>  Best,
>
>  Jeff
>
>  --
>  Jeff Hammond
>  The University of Chicago
>
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