Re: [cclib-devel] missing tests

[Noel O'B. <bao...@gm...>]

On 05/03/07, Karol Langner <kar...@kn...> wrote:
> On Monday 05 of March 2007 17:00, you wrote:
> > On 05/03/07, Karol Langner <kar...@kn...> wrote:
> > > I did an overview of which attributes are not tested presently. We should
> > > have tests for all attributes, even if only very simple ones. Here goes:
> >
> > BTW, it's trivial to use 'coverage.py' to look at parser code
> > coverage. You might find it interesting.
>
> Where would i find this 'coverage.py
Acutally, it's the first google hit. But here it is:
http://nedbatchelder.com/code/modules/coverage.html

> > > 1) aonmaes - should this be in testBasis.py?
> >
> > I would say testSP.py. There's nothing much to test with aonames,
> > actually, as it wasn't possible to standardise the names at all. The
> > only thing to test is the length, probably.
>
> Sure, but maybe at least this. BTW, I'm wondering if it's possible to build
> aonames from the basis set print-out?
I think we want aonames even for calculations that don't contain
gbasis. We can come back to this issue later if you have any ideas for
standard names.

> > > 2) etenergies, etoscs, etrotats, etsecs, etsyms - these should probably
> > > be tested repeatedly for the various kinds of calculations that give
> > > excited states (like testTD.py for the TD-DFT calcs we have files for
> > > right now)
> >
> > Acknowledged. cclib 0.8 should have better 'et' support all around. We
> > are missing several test files just for TDDFT.
>
> I agree. Just added a simple test for one TD-DFT file from Gaussian. I will be
> adding CI code soon, so there'll be more to come.
>
> > > 3) fonames, fragnames, frags - should be in testSP for ADF, together with
> > > fooverlaps
> >
> > I guess so.
>
> I won't do this, as I don't even know what these attributes mean off-hand.
>
> karol
>
> --
> written by Karol Langner
> Mon Mar  5 17:29:13 CET 2007
>