Re: [cclib-devel] API change

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

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.

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.

> 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.

Adam