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

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

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.

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.

- 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