Fix test

nomad-coe · May 29, 2024 · 8d2be16 · 8d2be16
1 parent c8fb6e1
commit 8d2be16
Showing 1 changed file with 6 additions and 4 deletions.
diff --git a/electronicparsers/gaussian/parser.py b/electronicparsers/gaussian/parser.py
@@ -1321,9 +1321,6 @@ def resolve_basis_set(parameter: str) -> tuple[str, str]:
                     )
                 return (basis_keys[0], parameter)
 
-            # fall back onto default basis set
-            return ('STO-3G', 'STO-3G')
-
         def resolve_xc_functional(parameter):
             xc_functional = self._xc_functional_map.get(parameter, None)
             if xc_functional is not None:
@@ -1379,7 +1376,12 @@ def resolve_xc_functional(parameter):
             basis_set_parameter = parameter[0] if not parameter[1:] else parameter[1]
             # ! invert logic
             basis_set = resolve_basis_set(basis_set_parameter.strip())
-            basis_sets.add(basis_set)
+            if basis_set is not None:
+                basis_sets.add(basis_set)
+
+            if not basis_sets:
+                # fall back onto default basis set
+                basis_sets.add(('STO-3G', 'STO-3G'))
 
         sec_dft = DFT()
         sec_method.dft = sec_dft