Re: [cclib-devel] [ cclib-Bugs-3017436 ] assert nmo == self.nmo fails

[Karol M. L. <km...@mm...>]

On Wednesday 23 June 2010 21:01:29 Noel O'Boyle wrote:
> On 19 June 2010 12:30, Karol M. Langner <km...@mm...> wrote:
> > I've run into this before, but did not happen to run cclib on the file. I
> > think this happens when Gaussian detects linear  dependencies in the
> > basis set, which can happend as the geometry changes.
>
> That's right.
>
> > So, how do we deal with this? The parser shouldn't break at lease, so do
> > we loosen the assert here and just issue a warning? Some further parts of
> > the parser assume that nmo does not change, so it might raise other
> > problems when nmo changes.
>
> I just removed the assert statement in r909. I only added it to be
> careful. In reality, it doesn't affect anything, as the value will be
> correct for whatever is parsed after that.

Maybe issue a warning to the logger?

-- 
written by Karol Langner
Wed Jun 23 21:56:06 CEST 2010