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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 compute button #498

Closed ghutchis closed 8 years ago

ghutchis commented 14 years ago

In the gamess input window, there is a Compute button that I assume would submit the current molecule to Gamess. However, when I click on it, nothing happens. I'm using Avogadro 1.0.1 and WinGamess installed on WIndows 7. Thanks for the excellent work on this software!

Reported by: *anonymous

ghutchis commented 14 years ago

Gamess US performs awfully on Windows. I'd recommended you to compile it from sources on Linux ;)

Original comment by: @annulen

ghutchis commented 14 years ago

@annulen I'd like to set up Avogadro/Gamess as a pseudo replacement for Spartan for my colleagues. So regardless of which OS they use on their computer, it'd be very useful if they could perform Gamess computations without ever having to touch a commandline. Or are you suggesting that this Compute button works correctly under Linux but not Windows right now?

Original comment by: nobody

ghutchis commented 14 years ago

Just to expan further on this problem: Using Ubuntu Linux, and having successfully compiled GAMESS, I still can't run jobs with the COMPUTE button. This problem appears to not be Windows-specific!

Original comment by: nobody

ghutchis commented 14 years ago

same problem on OS X 10.6

Original comment by: *anonymous

ghutchis commented 13 years ago

It does not work here either, and I have GAMESS installed locally. I will be working on this, aiming to have it working on at least Linux and Windows (and most likely Mac too as it is fairly similar to Linux) as part of some work I am doing at Kitware. Should we hide the button for now, until it does something? Geoff - is there a way to make this work with current Avogadro?

Original comment by: @cryos

ghutchis commented 13 years ago

Gamess plus Avogadro could be a great combination for Physical Chemistry students. Building input files already works nicely. If the compute button would run a calculation (using a locally installed gamess.nn.exe) and then the output could be read, that would be great for lecture and laboratory assignments. The ability to install on windows, linux and mac is a plus for classroom use because students make diverse computer choices. Thanks for the great work already done on the present Avogadro.

Original comment by: nobody

ghutchis commented 13 years ago

For 1.0.2, we're hiding this button. It's a feature we haven't been able to implement yet. It will certainly show up in v1.1.

Original comment by: @ghutchis