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clarify error messages of chargeScripts when antechamber or xtb is unavailable #1039

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merged 1 commit into from
Jul 21, 2022
Merged

clarify error messages of chargeScripts when antechamber or xtb is unavailable #1039

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6 changes: 5 additions & 1 deletion avogadro/qtplugins/scriptcharges/chargeScripts/antechamber.py
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Original file line number Diff line number Diff line change
Expand Up @@ -144,7 +144,11 @@ def potential():
if args["metadata"]:
print(json.dumps(getMetaData()))
elif args["display_name"]:
print(getMetaData()["name"])
name = getMetaData().get("name")

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Code scanning

Constant name "name" doesn't conform to UPPER_CASE naming style

Constant name "name" doesn't conform to UPPER_CASE naming style
if name:
print(name)
else:
raise RuntimeError("antechamber is unavailable")
elif args["charges"]:
print(charges())
elif args["potential"]:
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6 changes: 5 additions & 1 deletion avogadro/qtplugins/scriptcharges/chargeScripts/xtb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -93,7 +93,11 @@ def potential():
if args["metadata"]:
print(json.dumps(getMetaData()))
elif args["display_name"]:
print(getMetaData()["name"])
name = getMetaData().get("name")

Check notice

Code scanning

Constant name "name" doesn't conform to UPPER_CASE naming style

Constant name "name" doesn't conform to UPPER_CASE naming style
if name:
print(name)
else:
raise RuntimeError("xtb is unavailable")
elif args["charges"]:
print(charges())
elif args["potential"]:
Expand Down