If the job does not construct a new output molecule, simply set it as…

… a copy of the input molecule
TheoChem-VU · Dec 12, 2023 · d78a0f0 · d78a0f0
1 parent 0ca5b71
commit d78a0f0
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py
@@ -314,6 +314,8 @@ def get_molecules(info: Result) -> Result:
         sym, x, y, z = coord.split()
         ret.output.add_atom(plams.Atom(symbol=sym, coords=[float(x), float(y), float(z)]))
 
+    if len(ret.output.atoms) == 0:
+        ret.output = ret.input.copy()
     return ret