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

[Adam T. <a-t...@st...>]

> 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?

> 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.

> 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.

> 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.

Glad to hear. I'll try to work on cclib a bit this week. We still need to 
address ADF aonames, but I think that is best discussed in the other thread.

> 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.

Adam