[cclib-devel] Current situation

[Noel O'B. <no...@ca...>]

Hello Adam,

I've been trying to get Jaguar and GAMESS-UK data files into shape, to
make sure we have all the info we need to complete those parsers. In
addition, we've just gotten a new version of Jaguar installed here, so
I'm running all of the old input files on the new system (it's a major
version or two ahead of Jag4.2 but I forget which).

Have you seen the GAMESS-UK GUI, ccp1gui? It's GPLed and on SF (latest
release June 2006) and uses VTK/Python. It would be good to get in touch
once we get the GAMESS-UK parser finished, as they seem to be interested
in being able to open files from other software too.

Where do you stand with cclib integration into PyMOlyze? I've just about
finished GaussSum2, by throwing out incompatible features :-).

Incidentally, I've figured out how to use Numeric to speedup the COOP
calculation:
for k in range(nmo):
    kcoop = Numeric.outerproduct(MOCoeff[0,k,:], MOCoeff[0,k,:]) * overlap

The code above is only for restricted calculations, but you should be
able to get the idea. It gives an array of the COOP of every basis fn
with every other one.

It would be good to define some goals for the next release of GaussSum
and perhaps a timeframe too, although without any pressure for us to
keep to it. :-)

For example, I'd like a new attribute for vibrational displacement
vectors. Since people like to look at M.O. vibrations, and especially if
PyMol decides to become interested, we will need to extract this
information. As a suggested name, we could use vibdisp - not very catchy
but I cannot think of anything better.

I also want to tidy up volume.py, a bit more.

On the same note, I'm tired of typing guesstype(). First of all, it's
too hard to type, and secondly it's longer than just typing GAMESS or
Jaguar or whatever. Is there any shorter name than guesstype than we can
come up with? e.g. cclog, or ccopen, in keeping with the 'cc' theme. Any
ideas?

BTW, like I said some time ago, I'll be giving a talk on cclib in mid
sept. You can see our name here:
http://www.inf.uni-konstanz.de/complife06/freesoft.html

Regards,
  Noel