change electronic smearing entropy step to only be for final electronic step within an ionic step

Author: esoteric-ephemera

pymatgen/io/validation/check_incar.py

@@ -564,12 +564,10 @@ def update_smearing_params(self, bandgap_tol=1.0e-4) -> None:
         # which occurs when the entropy term in the energy is greater than 1 meV/atom.
         self.parameters["ELECTRONIC ENTROPY"] = -1e20
         for ionic_step in self._ionic_steps:
-            electronic_steps = ionic_step["electronic_steps"]
-            for elec_step in electronic_steps:
-                if elec_step.get("eentropy", None):
-                    self.parameters["ELECTRONIC ENTROPY"] = max(
-                        self.parameters["ELECTRONIC ENTROPY"], abs(elec_step["eentropy"] / self.structure.num_sites)
-                    )
+            if eentropy := ionic_step["electronic_steps"][-1].get("eentropy"):
+                self.parameters["ELECTRONIC ENTROPY"] = max(
+                    self.parameters["ELECTRONIC ENTROPY"], abs(eentropy / self.structure.num_sites)
+                )
 
         convert_eV_to_meV = 1000
         self.parameters["ELECTRONIC ENTROPY"] = round(self.parameters["ELECTRONIC ENTROPY"] * convert_eV_to_meV, 3)

tests/test_validation.py

@@ -443,6 +443,8 @@ def _update_kpoints_for_test(task_doc: TaskDoc, kpoints_updates: dict):
         kpoints = task_doc.calcs_reversed[0].input.kpoints.as_dict()
     elif isinstance(task_doc.calcs_reversed[0].input.kpoints, dict):
         kpoints = task_doc.calcs_reversed[0].input.kpoints.copy()
+    if isinstance(kpoints_updates, Kpoints):
+        kpoints_updates = kpoints_updates.as_dict()
     kpoints.update(kpoints_updates)
     task_doc.calcs_reversed[0].input.kpoints = Kpoints.from_dict(kpoints)