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ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
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Gamess crash #702

Closed ghutchis closed 8 years ago

ghutchis commented 10 years ago

Crashes upon attempt to open or import Gamess output (log) file.

Reported by: *anonymous

ghutchis commented 10 years ago

I'm going to need more information. For example, can you attach the file? Can you tell us the version of Avogadro and/or the OS?

Thanks!

Original comment by: @ghutchis

ghutchis commented 10 years ago

Thank you Geoff. We are using Avogadro version 1.1.1 on Mac OS X 10.7.5. Avogadro seems to open Gamess .inp without difficulty, bet there is serious difficulty opening any .log file. The file might open with success on first attempt but attempting to open another log file will crash Avogadro. Seems to be a different behavior between "open' and "open recent". Will attach two small Gamess log files that cause crashes here.

Original comment by: *anonymous

ghutchis commented 10 years ago

Checked File-> Import -> Molecule File...: No crash. Avogrado 1.1.0 Library: 1.1.0 Open Babel: 2.3.1 Qt: 4.8.4

Original comment by: *anonymous

ghutchis commented 10 years ago

I have something to add here. Avogadro will currently open some gamess output files but not all. It appears that results not using symmetry (point group is C1) will open fine, but if other symmetry groups were used in the calculation then it will not open the file at all. This happens in v.1.1.0, but an older version I have on another computer (I think v0.9, but definitely pre 1.0) will open all files regardless of symmetry. Notice in the example file above, the c2v point group on line 111.

Original comment by: yammy370