Re: [cclib-devel] missing tests

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

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

> > 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?

> > 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 17:39:46 CET 2007