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#460 MOPAC 2009 >= 10.076L linux can't render MO

v_1.0.2
closed
Marcus D. Hanwell
Rendering (78)
7
2012-09-12
2010-03-27
LCF
No

There's an issue with the new release of MOPAC2009 : Avogadro freezes when I want to render MOs.

I found out the AUX file does not contain all the eigenvalues and occupancies that Avogadro needs.

I would suggest to adapt Avogadro to this new AUX file shape and/or always add "LARGE" as a MOPAC keyword to generate the old-shape AUX file and avoid the problem.

Please find attached a zip file that contains the AUX files generated from the same MOP file using two different versions of MOPAC2009.

Discussion

  • LCF

    LCF - 2010-03-27

    AUX and MOP files

     
    Data.zip

  • Marcus D. Hanwell

    Marcus D. Hanwell - 2011-03-03

    I will look into this, I didn't realize he had modified the output file and do not have access to the latest version.

     

  • Geoff Hutchison

    Geoff Hutchison - 2011-04-07

    This should be fixed for 1.0.2, at least with the LARGE keyword.

     

  • Marcus D. Hanwell

    Marcus D. Hanwell - 2011-04-07

    http://review.source.kitware.com/1342 contains the simple fix, like I said in the commit message, I am working on a fuller fix but this at least restores the previous behavior. I tested it locally, and it looks good here.

     

  • Marcus D. Hanwell

    Marcus D. Hanwell - 2011-04-18

    I merged in the simple fix, and will finish off the fuller patch later. This will resolve the immediate issue for you, and will make it into our next release (1.0.2).