[cclib-devel] Wiki for specifications of attributes

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

I propose http://cclib.sourceforge.net/wiki/index.php/Parsed_Data as the
home of the cclib specification (instead of logfileparser.py),
especially as we can put more specific information (for developers, in
particular) on hyperlinked 'subpages'.

One thing that we should clarify is how we handle geometry optimisation
files. When we extract MO symmetries and evalues, should we extract the
final MO symmetry and evalues, the first one, all of them? My parsers
extract the final one, by rewriting over the previous one every time it
comes to a new block, but this is something we need to agree on.

Don't despair though - we're getting there! Although, on another note, I
have just gotten a copy of GAMESS-UK from the computing officer, and it
appears to have completely different input and output compared to the
other GAMESSes. Yikes!

If we get ADF/GAMESS/Gaussian/Jaguar in a decent state, we can make the
first release of cclib, and get people using it (including ourselves
regarding GaussSum and PyMOlyze). Then onwards and upwards.

BTW, there are some magic SVN commands that will allow you to include a
particular version of cclib from SVN (e.g. the tagged 0.1 release) into
your own PyMOlyze SVN repository. I think you will find this handy
rather than asking users to install cclib separately.

Regards,
 Noel