Support for different flavors of GAMESS

Feature Requests item #2725955, was opened at 2009-04-02 01:00
Message generated for change (Tracker Item Submitted) made by craigim
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Category: Commands / Extensions
Group: v 0.9.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Ian Craig (craigim)
Assigned to: Nobody/Anonymous (nobody)
Summary: Support for different flavors of GAMESS

Initial Comment:
Currently, it appears that Avagadro (v0.9.2 running on Windows XP SP3) will only load in an output file for GAMESS-US, with the ‘*.gamout’ extension. I’ve tried to parse output files from the version of GAMESS that runs on nix with the '.output’ extension (the UCLA Beowulf cluster is currently running version 12 JAN 2009 (R1)), and I get an error message saying that my file is not a valid format (though it will read the input files with no problem). I’m not a GAMESS expert, so I don’t know what the differences are in the output files of the various flavors of GAMESS, but I would very much like to be able to parse my output files to display the orbitals and other calculated surfaces.

The output files are large, so I won’t post them unless requested, but I do have several output files that I can submit as examples if needed.

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