Re: [cclib-devel] Jaguar data files

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

On Saturday 20 October 2007 18:20, Noel O'Boyle wrote:
> On 19/10/2007, Karol Langner <kar...@kn...> wrote:
> > On Saturday 13 October 2007 08:37, Noel O'Boyle wrote:
> > > On 13/10/2007, Karol Langner <kar...@kn...> wrote:
> > > > > > 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.
> > >
> > > There's no reason. We just started supporting whatever programs we had
> > > access to.
> >
> > Of course, and access changes and versions become old. The data files
> > packaged along with cclib should reflect the current state of our access
> > to the newest program versions.
>
> That's fine by me.

Done. The cclib package is now almost 50% slimmer, so that might be something 
to still include in the 0.8 final.
Still to do:
1. Support reading multiple files in regressions.py, plus general cleanup.
2. Allow unittests to be run in regressions.py, for those used-to-be-unittests 
and maybe other files.
3. Update further to Jaguar7.0 when we get the liscence.

> > On a related note, ADF2007.01 has been released. We have all the tests in
> > ADF2004.01 and should probably think about upgrading this also. I can
> > rerun them in 2006.01 or 2007.01 - so the question is whether we want to
> > update this soon and, if so, to which version?
>
> I would run them on both just to see if they fail the current tests,
> and whether we need to change the parser to deal with them. If you
> have access to 2007.01, then I see no reason not to include those
> tests as the latest ones.

In the works.

-Karol

-- 
written by Karol Langner
Mon Oct 29 12:42:51 EDT 2007