write ys_cohesive_energy_per_atom

aiidateam · Aug 21, 2024 · eea144c · eea144c
1 parent 142c137
commit eea144c
Showing 1 changed file with 13 additions and 9 deletions.
diff --git a/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py b/src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py
@@ -189,29 +189,33 @@ def compute_xy(
 
     reference_node = orm.load_node(report.reference.uuid)
     output_parameters_r: orm.Dict = reference_node.outputs.output_parameters
-    y_ref = output_parameters_r["cohesive_energy_per_atom"]
+    y_ref = output_parameters_r['cohesive_energy_per_atom']
 
     xs = []
     ys = []
+    ys_cohesive_energy_per_atom = []
     for node_point in report.convergence_list:
         if node_point.exit_status != 0:
             # TODO: log to a warning file for where the node is not finished_okay
             continue
-
+        
         x = node_point.wavefunction_cutoff
         xs.append(x)
 
         node = orm.load_node(node_point.uuid)
         output_parameters_p: orm.Dict = node.outputs.output_parameters
 
-        y = (output_parameters_p["cohesive_energy_per_atom"] - y_ref) / y_ref * 100
+        y = (output_parameters_p['cohesive_energy_per_atom'] - y_ref) / y_ref * 100
         ys.append(y)
+        ys_cohesive_energy_per_atom.append(output_parameters_p['cohesive_energy_per_atom'])
 
     return {
-        "xs": xs,
-        "ys": ys,
-        "ys_relative_diff": ys,
-        "metadata": {
-            "unit": "%",
-        },
+        'xs': xs,
+        'ys': ys,
+        'ys_relative_diff': ys,
+        'ys_cohesive_energy_per_atom': ys_cohesive_energy_per_atom,
+        'metadata': {
+            'unit': '%',
+        }
     }
+