Merge pull request #1039 from e-kwsm/fix-1034

clarify error messages of chargeScripts when antechamber or xtb is unavailable
OpenChemistry · Jul 21, 2022 · be74ad9 · be74ad9
2 parents 4c1fb90 + aaaeee3
commit be74ad9
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Showing 2 changed files with 10 additions and 2 deletions.
diff --git a/avogadro/qtplugins/scriptcharges/chargeScripts/antechamber.py b/avogadro/qtplugins/scriptcharges/chargeScripts/antechamber.py
@@ -144,7 +144,11 @@ def potential():
     if args["metadata"]:
         print(json.dumps(getMetaData()))
     elif args["display_name"]:
-        print(getMetaData()["name"])
+        name = getMetaData().get("name")
+        if name:
+            print(name)
+        else:
+            raise RuntimeError("antechamber is unavailable")
     elif args["charges"]:
         print(charges())
     elif args["potential"]:

diff --git a/avogadro/qtplugins/scriptcharges/chargeScripts/xtb.py b/avogadro/qtplugins/scriptcharges/chargeScripts/xtb.py
@@ -93,7 +93,11 @@ def potential():
     if args["metadata"]:
         print(json.dumps(getMetaData()))
     elif args["display_name"]:
-        print(getMetaData()["name"])
+        name = getMetaData().get("name")
+        if name:
+            print(name)
+        else:
+            raise RuntimeError("xtb is unavailable")
     elif args["charges"]:
         print(charges())
     elif args["potential"]: