Script error - ORCA Input File Generator

General Discussion Support
1

An error I can’t figure out how to solve happens whenever I try to generate an ORCA input file. Probably not a bug with Avogadro, likely something to do with something I did with my Python distributions. Help!

Environment Information

Avogadro version: 1.97.0
Operating system and version: Windows 11 Home x64 version 21H2

Expected Behavior:

  1. Open Avogadro
  2. Open any molecule → Input → ORCA
  3. Generate input file successfully

Actual Behavior:

  1. Open Avogadro
  2. Open any molecule → Input → ORCA
  3. Error message windows shows up, three times:

Error Message:

[translated from Portuguese, might not be accurate]

Error when running script: ‘C:\Users\ferna\AppData\Local\Programs\Python\Python311/python.exe C:/Program Files/Avogadro2/lib/avogadro2/scripts/inputGenerators/orca.py --generate-input --lang pt_BR’: abnormal output status 1 (Unknown error.: Unknown error)

Result:
Traceback (most recent call last):
File “C:\Program Files\Avogadro2\lib\avogadro2\scripts\inputGenerators\orca.py”, line 320, in
print(json.dumps(generateInput()))
^^^^^^^^^^^^^^^
File “C:\Program Files\Avogadro2\lib\avogadro2\scripts\inputGenerators\orca.py”, line 284, in generateInput
inp = generateInputFile(opts[‘options’])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File “C:\Program Files\Avogadro2\lib\avogadro2\scripts\inputGenerators\orca.py”, line 159, in generateInputFile
theory = opts[‘Theory’]
~~~~^^^^^^^^^^
KeyError: ‘Theory’

2

A few questions to clarify the situation:

  • Do you observe the obstacle only for the generation of orca input files, or equally in attempt to create input files for other compuchem programs (Gaussian, MOPAC, etc)?

  • I’m not sure if this is relevant (because I already had an installation of Python3 and openbabel prior to running the Avogadro program [as AppImage for Linux in Linux Debian]), but do you recall if you run once the installation of the input generators? In Avogadro’s GUI, this would be Extensions → Download Plugins to yield this tableau to select from:

    generators_setup
    generators_setup1069×567 111 KB

  • Avogadro’s GUI Extensions → Set Python Path does point to the correct interpreter? Though Linux Debian and Windows are organized differently

    python_interpreter

    this (currently) refers in my case equally to Python 3.11.1. So the mere version/release of Python needn’t be the issue.

  • Because orca input files are a format openbabel is capable to write and export to (by the manual), and Avogadro interacts with openbabel closely, do you have a contemporary working installation of openbabel (sources available from the release page)? You can check this by obabel -V issued to the command line; for comparison, in Debian testing this currently reports

$ obabel -V
Open Babel 3.1.1 -- Jan  4 2023 -- 09:58:24
  • With a openbabel up and well, are you able to replicate a test like the following about pyridine?
$ obabel -:"c1ccncc1" --gen3d -h -oorcainp
# ORCA input file
# 
! insert inline commands here 
* xyz 0 1
   C        1.43303         0.05159         0.00100
   C        0.68800         1.22595         0.00151
   C       -0.69423         1.12564         0.00218
   N       -1.36237        -0.04853         0.00552
   C       -0.61197        -1.17189         0.00692
   C        0.77379        -1.17331         0.00332
   H        2.51852         0.09036        -0.00113
   H        1.17153         2.19630         0.00127
   H       -1.31976         2.01344         0.00006
   H       -1.17257        -2.10232         0.01145
   H        1.32543        -2.10632         0.00270
*
1 molecule converted