chargeScripts may raise KeyError, "name", if external programs are unavailable

[e-kwsm]

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

• Avogadrolibs: 1.96.0-175-g10a7a97f2e46
• Qt: 5.15.5

Desktop version: (please complete the following information):

• OS: EndeavourOS
• Version: rolling
• Compiler (if you built from source)

Describe the bug
If avogadro/qtplugins/scriptcharges/chargeScripts/{antechamber,xtb}.py take option --display-name, they access "name" of getMetaData():

avogadrolibs/avogadro/qtplugins/scriptcharges/chargeScripts/antechamber.py

Lines 146 to 147 in 10a7a97

	elif args["display_name"]:
	print(getMetaData()["name"])

avogadrolibs/avogadro/qtplugins/scriptcharges/chargeScripts/xtb.py

Lines 95 to 96 in 10a7a97

	elif args["display_name"]:
	print(getMetaData()["name"])

However, the functions return empty dict if antechamber/xtb is unavailable, respectively:

avogadrolibs/avogadro/qtplugins/scriptcharges/chargeScripts/antechamber.py

Lines 16 to 19 in 10a7a97

	def getMetaData():
	# before we return metadata, make sure antechamber is in the path
	if which("antechamber") is None:
	return {} # Avogadro will ignore us now

avogadrolibs/avogadro/qtplugins/scriptcharges/chargeScripts/xtb.py

Lines 13 to 16 in 10a7a97

	def getMetaData():
	# before we return metadata, make sure xtb is in the path
	if which("xtb") is None:
	return {} # Avogadro will ignore us now

Consequently getMetaData()["name"] may raise KeyError.
This does not terminate execution, though.

To Reproduce
Steps to reproduce the behavior:

1. Prepare He.xyz:

1

He 0.0 0.0 0.0

2. Open the file in a terminal: avogadro2 He.xyz
3. See stderr:

...
Checking for  "charges"  scripts in "/usr/bin/../lib/avogadro2/scripts/charges"
ScriptLoader::queryProgramName: Unable to retrieve program name for "/usr/lib/avogadro2/scripts/charges/antechamber.py" ; "Error running script '/usr/bin/python /usr/lib/avogadro2/scripts/charges/antechamber.py --display-name --lang C': Abnormal exit status 1 (Unknown error.: Unknown error)\n\nOutput:\nTraceback (most recent call last):\n  File \"/usr/lib/avogadro2/scripts/charges/antechamber.py\", line 147, in <module>\n    print(getMetaData()[\"name\"])\nKeyError: 'name'\n"
ScriptLoader::queryProgramName: Unable to retrieve program name for "/usr/lib/avogadro2/scripts/charges/xtb.py" ; "Error running script '/usr/bin/python /usr/lib/avogadro2/scripts/charges/xtb.py --display-name --lang C': Abnormal exit status 1 (Unknown error.: Unknown error)\n\nOutput:\nTraceback (most recent call last):\n  File \"/usr/lib/avogadro2/scripts/charges/xtb.py\", line 96, in <module>\n    print(getMetaData()[\"name\"])\nKeyError: 'name'\n"
Open Babel formats ready:  145

Or, run

which antechamber || python avogadro/qtplugins/scriptcharges/chargeScripts/antechamber.py --display-name
which xtb         || python avogadro/qtplugins/scriptcharges/chargeScripts/xtb.py         --display-name

Expected behavior
No exception is raised.

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]

Okay, but that's by design. If you don't have the programs available, the scripts should fail and Avogadro won't show the methods as options.

What would you like to happen? You want the scripts to fail silently?

[e-kwsm]

Thank you for your reply, but at the moment it is unclear why KeyError is raised; I created #1039.

[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.

[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.