Trouble with Generators in 1.97

General Discussion Support
1

Hi everyone,

I’m encountering an issue while trying to generate a Gaussian input file from Avogadro 1.97 on Mac OS 13.5. When I open the “Input” menu and select Gaussian, I receive the following error:

Error running script ‘/usr/local/bin/python3 /Applications/Avogadro2.app/Contents/lib/avogadro2/scripts/inputGenerators/gaussian.py --generate-input --lang en_DE’: Abnormal exit status 1 (Unknown error.: Unknown error)

Output:
Traceback (most recent call last):
File “/Applications/Avogadro2.app/Contents/lib/avogadro2/scripts/inputGenerators/gaussian.py”, line 199, in
print(json.dumps(generateInput()))
^^^^^^^^^^^^^^^
File “/Applications/Avogadro2.app/Contents/lib/avogadro2/scripts/inputGenerators/gaussian.py”, line 162, in generateInput
inp = generateInputFile(opts[‘options’])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “/Applications/Avogadro2.app/Contents/lib/avogadro2/scripts/inputGenerators/gaussian.py”, line 93, in generateInputFile
theory = opts[‘Theory’]
^^^^^^^^^^
KeyError: ‘Theory’

As a result, I am unable to proceed with generating the input file. I believe it may be related to the “Theory” option, but I’m not entirely sure.

I have also the plug in installed in Library/Application\ Support/OpenChemistry/Avogadro

Could anyone provide insights or suggestions on how to resolve this issue? Any help would be greatly appreciated!

Thank you in advance.

Best regards,

2

I took a look at this thread Script error - ORCA Input File Generator - #2 by Thomas which seemed to have a similar issue. Checking my python3 and open-babel installations did not resolve the error.

3

Yes, it’s a known bug in 1.97 - the app passes the translation of “theory” to the script. I’d suggest using one of the nightly builds, but it sounds like I need to fix those.

As a temporary workaround, if you go to Extensions → User Interface Language, you can set it to “American English” (or the equivalent) and it should work after you restart.