Re: [cclib-devel] ADF output error again

[Karol L. <kar...@kn...>]

On Tuesday 04 September 2007 12:16, Adam Tenderholt wrote:
> >> 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...

My two cents... even though the situation is esoteric, I also agree that this 
is the right choice. In March I started using ADF and got interested, but the 
project I needed it for died so finally I didn't get around to solving the 
problem. If no one finds the time/energy to make it happen before the 
release, be sure to file it with the bug or feature tracker for later.

-- 
written by Karol Langner
Tue Sep  4 21:08:12 EDT 2007