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

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

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.

> - Karol
>
> On Thursday 17 June 2010 07:24:53 SourceForge.net wrote:
>> Bugs item #3017436, was opened at 2010-06-16 22:24
>> Message generated for change (Tracker Item Submitted) made by atenderholt
>> You can respond by visiting:
>> https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3017436&group_
>>id=161285
>>
>> Please note that this message will contain a full copy of the comment
>> thread, including the initial issue submission, for this request,
>> not just the latest update.
>> Category: Parsers
>> Group: None
>> Status: Open
>> Resolution: None
>> Priority: 5
>> Private: No
>> Submitted By: Adam Tenderholt (atenderholt)
>> Assigned to: Nobody/Anonymous (nobody)
>> Summary: assert nmo == self.nmo fails
>>
>> Initial Comment:
>> Gaussian 03 log file from an optimization fails to parse correctly. NBsUse
>> changes during the optimization. I initially thought it was dropping
>> functions when converting from cartesian to spherical coordinates (d
>> orbitals), but specifying 5D didn't help.
>>
>> This is using Python 2.6.x on a Mac with cclib trunk (r908).
>
> --
> written by Karol Langner
> Sat Jun 19 13:25:50 CEST 2010
>
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