Re: [cclib-devel] ADF output error again

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

>> 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.
>
> Well - this is probably the right thing to do to be honest. If you did
> a calculation with and without the CF coeffs, the results should be
> identical, right? So all we need is a stand-alone unit test which
> reads two output files, one with, and one without, this option, and
> compares all of the attributes. If you can create the additional
> "without this option" output file, I'll write the unittest and
> incorporate it into our framework.

I agree that this is probably the right thing to do, it's just  
harder. ;-) And I still think we need to write unittests that make  
sure it doesn't break the "normal" cases without us knowing for sure.  
I'll try to get to it this afternoon, but as we all know, research  
takes priority...

There is currently a file in the ADF2004.01 directory called Au2- 
fixed.adfout.gz which doesn't print the CF coeffs. It's a different  
version of ADF (2004 vs 2006), but as near as I can tell, everything  
is the same.

Adam