Re: [cclib-devel] CDA/Numeric bug (was Moving towards release)

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

I've implemented this in SVN.

testcda.py now works for me. Can you add an assert statement or two
that tests something? I'll jiggle it around into a unittest format.
I'm thinking of something like...if run on its own, it will run the
tests and also print out the text; but if run as part of
testmethods.py (which doesn't exist yet), it will just run the tests.

Noel

On 19/02/07, Noel O'Boyle <bao...@gm...> wrote:
> 'd' it is so. This means that all Numeric arrays containing floats
> should be explicitly initialised to 'd'.
>
> I'll grep the parsers for any instances of implicit initialisation, or
> use of 'f'.
>
> On 18/02/07, Adam Tenderholt <a-t...@st...> wrote:
> > > To make things easier, we should probably just use the same type for
> > > all float arrays in cclib. I'd tend to go with 'd' to avoid having to
> > > figure out whether 'f' would truncate some of our data, but this is
> > > probably overkill. Any thoughts?
> >
> > I'm guessing going to 'd' won't be a problem. If we assume that
> > mocoeffs[0] is a monster 1024 x 1024 matrix which is most likely on
> > the high end, that's only 8 MB of memory. Double that for a spin
> > unrestricted calc and add aooverlaps gives us 24 MB. Add in a
> > population analysis, and we're still only approaching 50 MB. A bit
> > high, although an extreme case, but still reasonable I think...
> >
> > Adam
> >
> >
>