Re: [cclib-devel] API change

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

On Tue, 2006-07-25 at 08:23 -0700, Adam Tenderholt wrote:
> Hey Noel,
> 
> > I've been busy getting GAMESS-UK into shape. There haven't really  
> > been any
> > difficulties, although it seems that GAMESS UK doesn't want to  
> > print out
> > all of the mocoeffs of the virtual orbitals (it just does the first  
> > 10 or
> > so)...I'll see if I can ask the developers about this.

Latest update, I've registered to post my query on the GAMESS UK forum,
but am waiting to be OKed.

> Glad to hear you've been working on this. Jaguar also only prints a  
> handful of virtual orbitals unless you tell it to print more.  
> Speaking of which, do you want me to check in the little bit of  
> Jaguar code I have? It just parses aonames, moceoffs, and aooverlaps  
> as needed from PyMOlyze.

Absolutely, I didn't realise you had some already (I've actually just
checked in some aooverlaps code) - if you're happy, why don't don't you
take over finishing Jaguar. I think we're going to need some more
calculations though, as the uploaded ones don't seem to be comprehensive
[there's a time limit on my access to Jaguar and GAMESS-UK at this
stage, i.e. I'll be leaving here at the end of August - hence the reason
I'm trying to get as much done as possible now].

> > I've also been trying to get GaussSum to use cclib. I'm getting  
> > there, but
> > I realise I need to add a .clean() method to the superclass of the  
> > parsers,
> > which removes all of the calculated attributes. The reason is that  
> > I need
> > to allow users to reparse their log files as a calculation  
> > progresses, and
> > the easiest (and cleanest) way to do this seems to be to wipe the  
> > parser
> > clean and reparse.
> 
> I didn't realize GaussSum actually monitored the progress of a  
> calculation. Do you just open up a file, and every so often GaussSum  
> parses it? That's a neat idea. Adding a clean() method sounds  
> completely reasonable.

Well, it's not quite automatic. You have to click the button. :-) But it
does tell you whether the SCF/geometry is likely to convergence, rather
than just oscillate for ever.

Regards,
  Noel