Added the standard results for drivers

HISTORY.rst

@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.10.20 -- Added the standard results for drivers
+    * Added the standard results -- energy, gradients, and model -- that can be written
+      to Results.json for drivers like Structure Step and Thermochemistry Step.
+
 2024.7.30 -- Fix: the Docker build needed updating for changes in SEAMM
 
 2024.7.29 -- Bugfix: initial version of dftbplus.ini

dftbplus_step/base.py

@@ -669,6 +669,16 @@ def parse_results(self, lines):
         except StopIteration:
             pass
 
+        # Create the standard properties needed for energy, gradients, etc.
+        property_data["energy"] = property_data["total_energy"]
+        property_data["energy,units"] = "e_H"
+        if "forces" in property_data:
+            property_data["gradients"] = [
+                [-v for v in row] for row in property_data["forces"]
+            ]
+            property_data["gradients,units"] = "E_h/Å"
+        property_data["model"] = self.model
+
         return property_data
 
     def run(self, current_input):

dftbplus_step/metadata.py

@@ -7,6 +7,23 @@
 """Properties that DFTB+ produces, depending on the type of calculation.
 """
 metadata["results"] = {
+    "energy": {
+        "description": "electronic energy",
+        "dimensionality": "scalar",
+        "type": "float",
+        "units": "E_h",
+    },
+    "gradients": {
+        "description": "gradients on the atoms",
+        "dimensionality": [3, "n_atoms"],
+        "type": "float",
+        "units": "E_h/Å",
+    },
+    "model": {
+        "description": "The model string",
+        "dimensionality": "scalar",
+        "type": "string",
+    },
     "total_energy": {
         "calculation": [
             "energy",
@@ -164,7 +181,7 @@
         "type": "float",
     },
     "forces": {
-        "calculation": ["optimization"],
+        "calculation": ["energy", "optimization"],
         "description": "The forces on the atoms",
         "dimensionality": [3, "natoms"],
         "type": "float",