Re: [cclib-devel] Wiki for specifications of attributes

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

On Mon, 2006-04-10 at 10:28 -0700, Adam Tenderholt wrote:
> > 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'.
> 
> Sounds reasonable. Are you going to take charge in setting up a couple example 
> pages so the rest of us can follow your lead?

Well, you know, just random stuff is fine. For example, we discussed
keeping track of the convergence criteria of different programs...we
should paste this in behind scftargets and geotargets.

> > 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.
> 
> I think we should keep every evalue for a geometry optimization so that the 
> progress of optimization can be monitored if so desired. I'm not too sure 
> keeping track of symmetry would be useful, so we can add it later if 
> requested.
I'm not sure whether any of this is useful, but I think we need to do
the same for all of the affected attributes. If you think it's useful to
keep all evalues, then we should keep all everything. Otherwise the
interface will be pretty confusing. Users won't know which ones are kept
and which not, etc.

> > 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!
> 
> Sounds like fun.

I'll upload the data files as soon as I have them.

> > 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.
> 
> Are you thinking of svn copy? This is a really great idea, although I'm sure 
> it'll require some setup.py tweaking to make it work.

Um, I forget - looking quickly at the book, I think it's "Externals
definition" in Chap 7.

OK - gotta go...

Noel