Re: [cclib-devel] Numeric -> NumPy transition

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

On Wednesday 16 May 2007 00:50, Noel O'Boyle wrote:
> It's likely that all algorithms have been broken - I assume I'm going
> to have similar problems with GaussSum. It's best to make a clean
> break with Numeric as this point though, as it's no longer available
> for Python 2.5 on windows for example, which about 50% of people are
> now using.
>
> We will fix all these issues before the next release (promise!).
Not all algorithms are broken, the MPA bug is related to me copy-pasting the 
wrong function name. I'm all for a clean break, although supporting Numeric 
is not an issue in cclib, since no functionality unique for numpy is used 
yet. And if it's not a problem, why not keep it for some time?

> On 15/05/07, Adam Tenderholt <a-t...@st...> wrote:
> > The Mulliken and C-squared population analysis are broken with
> > revision 624. I haven't really explored it other than noticing that
> > the numbers are way off and that it looks like every aoresult for a
> > given MO have the same number (~1).
> >
> > Adam
Thanks for pointing these out... the bug with MPA is obvious to me now that I 
look at the diff - a misclick. I'm just about to commit the fix, along with a 
test for MPA (this probably wouldn't have been overlooked if there had been 
an MPA test before). I'll look at the CSPA problem after that.

- Karol

-- 
written by Karol Langner
Wed May 16 01:08:30 CEST 2007