Re: [cclib-devel] Jaguar data files

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

On Friday 12 October 2007 03:07, you wrote:
> On 12/10/2007, Karol Langner <kar...@kn...> wrote:
> > Hi all,
> >
> >  It's been fairly quiet for some time now.
>
> I'm going to get out a release (beta?) of cclib 0.8 this weekend.
> Would appreciate any relevant updates to the Changelog...
I added as much as I could find after looking through the logs yesterday.

> > Let me start things up again with a
> > simple issue - why do we have three different basicJaguar* directories in
> > trunk/data/? It seems logical to use data files for unittests only from
> > the newest Jaguar version and to change the rest to regressions. That is
> > the situation for Gaussian and ADF (although here basicADF2004 is not the
> > newest version). Why should Jaguar be an exception?
>
> If a newer version of Gaussian comes out or if we have access to a
> newer version of ADF, Jaguar won't be the exception. I'm not sure what
> you mean by changing the unittests to regressions. If we support
> JaguarX, then we should have unittests to ensure this.
There are probably more people using Gaussian98 than there are using 
Jaguar4.2, so I don't see why we should only support older version of Jaguar 
and not Gaussian.

I was referring to data files rather than unittests, of course. What I mean 
be 'changing the unittests to regressions' is not distributing the older data 
files with cclib anymore and adding them to the family of regression tests.

I think it is sufficient and more efficient to have a good set of test log 
files only for the newest available version of all the programs, and to 
support all older versions with appropriate regression tests (works fine for 
Gaussian, GAMESS, ADF).

> The historical reason we have unittests for different versions of
> Jaguar is that my colleagues in Cambridge were using Jag4.2 (or so),
> Adam's colleagues were using 6.?, and finally we got the latest Jaguar
> 6.5 (which is now superseded by Jag 7.0 - maybe we should ask for
> this).
This is redundant, since then we will have as many basicJaguar* directories as 
there are Jaguar versions being used. Already, the Jaguar4.2 and Jaguar6.0 
tests are "behind" Jaguar6.5 since we don't have easy access to them. 

Notice also that the Jaguar6.0 data files take up alot more space than the 
Jaguar6.5 ones. I would prefer to see a complete set of log files for 
Jaguar6.5 and everything else put in directories that can be downloaded as 
regressions (so we can still check if they are parsed and pass the tests we 
want).

My two cents,
Karol

-- 
written by Karol Langner
Fri Oct 12 20:12:49 EDT 2007