[cclib-devel] [ cclib-Bugs-2738818 ] Gaussian: atomcoords problem with nosymm

[SourceForge.net <no...@so...>]

Bugs item #2738818, was opened at 2009-04-07 00:27
Message generated for change (Comment added) made by langner
You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2738818&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: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Karol Langner (langner)
Assigned to: Karol Langner (langner)
Summary: Gaussian: atomcoords problem with nosymm

Initial Comment:
Gaussian does not print standard orientation when the nosymm option is given. Since the parser currently uses standard orientation and only falls back on a single input orientation when it is not found, atomcoords are not the proper dimensions in geometry optimizations that use nosymm.

----------------------------------------------------------------------

>Comment By: Karol Langner (langner)
Date: 2009-04-07 00:47

Message:
Fixed by r847, with an appropriate regression test function added for the
file attached here.

----------------------------------------------------------------------

You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=819222&aid=2738818&group_id=161285