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

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

On 23 June 2010 20:56, Karol M. Langner <km...@mm...> wrote:
> 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?

Well, you know, it's really our responsibility to sort it out -
passing the warning onto the user wouldn't be fair. I'm pretty happy
that this is fine. Everything is parsed in order, so the value of
nbasis available at any point will be the correct one.

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