Re: [cclib-devel] ADF output error again

[Noel O'B. <bao...@gm...>]

This is the thread about Au2.out that died out in March of this year.
Karol seemed to have the last word, but I'm not sure what he is
referring to. The parsing error is:

  File "c:\program files\python25\lib\site-packages\cclib-0.7-py2.5.egg\cclib\pa
rser\adfparser.py", line 702, in extract
    self.mocoeffs[spin][moindices[i],aoindex] = coeffs[i]
IndexError: index (108) out of range (0<=index<108) in dimension 1

Noel

On 28/03/07, Karol Langner <kar...@kn...> wrote:
> On Wednesday 28 of March 2007 02:51, Adam Tenderholt wrote:
> > I've uploaded a new Au2 logfile to the website, but I couldn't put it
> > in the ADF2006.01 directory because I didn't have permissions (Noel,
> > can you take care of this and regressionfiles.txt). I removed the
> > keyword that prints the CF moceoffs and it now finishes correctly. A
> > Mulliken analysis using PyMOlyze gives approximately the same LUMO
> > composition as is printed in the logfile (there are always slight
> > differences since ADF doesn't print every contribution), so
> > everything should be ok.
>
> So the question is how we should handle the core functions - just skip them?
>
> --
> written by Karol Langner
> Wed Mar 28 11:12:09 CEST 2007
>
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