[cclib-devel] [ cclib-Bugs-3055615 ] atomnos not parsed in a g09 calc

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Bugs item #3055615, was opened at 2010-08-29 14:45
Message generated for change (Comment added) made by atenderholt
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Adam Tenderholt (atenderholt)
Assigned to: Nobody/Anonymous (nobody)
Summary: atomnos not parsed in a g09 calc

Initial Comment:
Cclib trunk r914 does not correctly parse atomnos for a Gaussian 09 calc, although it does parse atomcoords. The input file specifies atoms with Cartesian coordinates while the basic test files use Z-matrices. The problematic file lacks the Input orientation section.

Note that the mocoeffs section has been removed from the file to make it small enough to upload.



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>Comment By: Adam Tenderholt (atenderholt)
Date: 2010-08-29 15:53

Message:
Fixed in trunk r. 915.

The problematic file still needs to be added to the data part of the
website so that the regression test passes. I don't have permissions to
create files for some reason.

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You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3055615&group_id=161285