i18n: Quantum Chemical Input Generators may raise KeyError: 'Theory'

[e-kwsm]

Avogadro version: (please complete the following information from the About box):

• Avogadrolibs: 1.96.0-218-g40daa16afe60
• Qt: 5.15.5

Desktop version: (please complete the following information):

• OS: EndeavourOS
• Version: rolling
• Compiler: GCC 12.1.0

Describe the bug
The Theory key is necessary for input generators that supports ab initio calculations to perform generateInput, but it is accidentally translated in some locales, resulting in KeyError.

To Reproduce

1. Prepare He.xyz

1

He 0.0 0.0 0.0

2. Open the file with LANG where Theory is translated, e.g., German: LANG=de_DE.UTF-8 avogadro2 He.xyz
3. Select Eingabe (Input) and then DALTON...
4. An error has occurred:

Error running script '/usr/bin/python3 /usr/lib/avogadro2/scripts/inputGenerators/dalton.py --generate-input --lang de_DE': Abnormal exit status 1 (Unbekannter Fehler.: Unbekannter Fehler)

Output:
Traceback (most recent call last):
  File "/usr/lib/avogadro2/scripts/inputGenerators/dalton.py", line 198, in <module>
    print(json.dumps(generateInput()))
  File "/usr/lib/avogadro2/scripts/inputGenerators/dalton.py", line 156, in generateInput
    inp = generateInputFile(opts['cjson'], opts['options'])
  File "/usr/lib/avogadro2/scripts/inputGenerators/dalton.py", line 87, in generateInputFile
    theory = opts['Theory']
KeyError: 'Theory'

Here, JSON like below is passed to the generator, in which Theory is translated to Theorie:

{
  "Basis": "cc-pVDZ",
  "Calculation Type": "Optimize + Frequencies",
  "Filename Base": "job",
  "Functional": "B3LYP",
  "Theorie": "SCF",
  "Title": "job"
}

Debug Script… is not helpful because debug_info tab does not appear.
It works as expected under a locale where Theory is not translated, e.g., sv_SE.UTF-8.

The following generators have the issue:

• DALTON
• GAMESS-UK
• Gaussian
• MOLPRO
• NWChem
• ORCA
• PYSCF
• Psi
• Q-Chem
• TeraChem

MOPAC has Theory but is successful.

Expected behavior
Generators works without error.

Screenshots
If applicable, add screenshots to help explain your problem.

Additional context
Add any other context about the problem here. Please consider uploading or linking test files.

[ghutchis]

This should be fixed by #1037 - which is part of 1.97 release. Can you please try 1.97 release or a newer source / AppImage?

Thanks.

[e-kwsm]

I try https://github.com/OpenChemistry/avogadrolibs/releases/download/1.97.0/Avogadro2-x86_64.AppImage but it still has the issue.

[e-kwsm]

Basis is also translated under ja_JP.UTF-8.

[github-actions]

Here are the build results
Avogadro2.AppImage
macOS.dmg
Ubuntu-2004.tar.gz
Win64.exe
Artifacts will only be retained for 90 days.

[laitvo]

Hello,

I am experiencing the same issues. Would you please mind sharing the fixed AppImage files with me? Apparently I cannot access the artifacts any longer.

Many thanks!

[ghutchis]

https://nightly.link/OpenChemistry/avogadrolibs/workflows/build_cmake/master/Avogadro2.AppImage.zip

[laitvo]

https://nightly.link/OpenChemistry/avogadrolibs/workflows/build_cmake/master/Avogadro2.AppImage.zip

Wonderful, it works perfect! Many thanks!