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
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