np return_result dict

MolSSI · Oct 3, 2024 · 5e2b000 · 5e2b000
1 parent 2b0eedb
commit 5e2b000
Showing 1 changed file with 11 additions and 0 deletions.
diff --git a/qcelemental/models/v2/types.py b/qcelemental/models/v2/types.py
@@ -11,6 +11,17 @@
 
 def generate_caster(dtype):
     def cast_to_np(v):
+        # for driver=properties
+        if isinstance(v, dict):
+            vv = {}
+            for key, val in v.items():
+                try:
+                    val = np.asarray(val, dtype=dtype)
+                except ValueError:
+                    raise ValueError(f"Could not cast {val} to NumPy Array!")
+                vv[key] = val
+            return vv
+
         try:
             v = np.asarray(v, dtype=dtype)
         except ValueError: