[cclib-devel] cclib support for NWChem

[Jeff H. <jef...@gm...>]

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.

Best,

Jeff

-- 
Jeff Hammond
The University of Chicago