Re: [cclib-devel] ADF output error again

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

To summarize, the error arises because it prints the core function  
(CF) coefficients in the mocoeffs matrix. I have no idea why you'd  
ever turn on this print option since they don't have any physical  
meaning. As near as I can tell, we have two options:

1) Catch the IndexError and log which orbital is "broken", while  
allowing the parser to finish. This would just call into question the  
values of mocoeffs; the rest of the parser/ccData attributes *should*  
be fine. Obviously this is a less than perfect solution, but it is  
also the easiest option. We would simply not handle this extra info  
and would put something on the wiki saying which option(s) should NOT  
be used.

2) Modify the parser to ignore the CF coeffs. I believe this could be  
done by keeping the starting index of the orbitals. This information  
is present when we parse fonames. I'm hesitant to do this because we  
should first make the ADF unittests more robust, either by checking  
the validity of a number of mocoeffs or by making sure the MPA is  
reasonable, since it's could potentially be a pretty drastic change.

What do y'all think? I should point out that I've already coded  
option 1 for debugging, but it prints several error messages during  
regression.py so it might need some modification.

Adam

On Sep 3, 2007, at 11:51 AM, Noel O'Boyle wrote:

> 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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