Fixed bug in naming of gradients, and units for E and dE

Author: paulsaxe

psi4_step/energy.py

@@ -336,9 +336,11 @@ def get_input(self, calculation_type="energy", restart=None):
 variables["Eelec"] = Eelec
 variables["energy"] = Eelec
 try:
-    variables["gradient"] = np.array(G).tolist()
-except Exception:
-    pass
+    variables["gradients"] = np.array(G).tolist()
+except Exception as e:
+    print("Problem with gradients!")
+    print(e)
+
 variables["_method"] = "{method}"
 variables["_method_string"] = "{method_string}"
 

psi4_step/psi4_metadata.py

@@ -1629,13 +1629,13 @@
         "dimensionality": "scalar",
         "property": "total energy#Psi4#{model}",
         "type": "float",
-        "units": "kJ/mol",
+        "units": "E_h",
     },
     "gradients": {
         "description": "The gradients",
         "dimensionality": "[3, n_atoms]",
         "type": "float",
-        "units": "kJ/mol/Å",
+        "units": "E_h/a_0",
     },
     "(T) CORRECTION ENERGY": {
         "calculation": ["energy", "optimization", "thermochemistry", "vibrations"],