rearrange large sigma handler logic to allow for data missing in outcar

src/custodian/vasp/handlers.py

@@ -1365,7 +1365,7 @@ class LargeSigmaHandler(ErrorHandler):
 
     is_monitor: bool = True
 
-    def __init__(self, e_entropy_tol: float = 1e-3, min_sigma: float = 0.01, output_filename: str = "OUTCAR") -> None:
+    def __init__(self, e_entropy_tol: float = 1e-3, min_sigma: float = 0.001, output_filename: str = "OUTCAR") -> None:
         """Initializes the handler with a buffer time."""
         self.e_entropy_tol = e_entropy_tol
         self.min_sigma = min_sigma
@@ -1374,13 +1374,13 @@ def __init__(self, e_entropy_tol: float = 1e-3, min_sigma: float = 0.01, output_
     def check(self, directory="./") -> bool:
         """Check for error."""
         incar = Incar.from_file(os.path.join(directory, "INCAR"))
+        if incar.get("ISMEAR", 1) < 0:
+            # skip check
+            return False
+
         try:
             outcar = load_outcar(os.path.join(directory, self.output_filename))
-        except Exception:
-            # Can't perform check if outcar not valid
-            return False
 
-        if incar.get("ISMEAR", 1) >= 0:
             # get entropy terms, ionic step counts, and number of completed ionic steps
             outcar.read_pattern(
                 {"smearing_entropy": r"entropy T\*S.*= *(\D\d*\.\d*)"},
@@ -1396,25 +1396,29 @@ def check(self, directory="./") -> bool:
             )
             outcar.read_pattern({"completed_ionic_steps": r"(aborting loop)"}, reverse=False, terminate_on_match=False)
 
-            completed_ionic_steps = len(outcar.data.get("completed_ionic_steps"))
-            entropies_per_atom = [0.0 for _ in range(completed_ionic_steps)]
-            n_atoms = len(Structure.from_file(os.path.join(directory, "POSCAR")))
+        except Exception:
+            # Can't perform check if outcar not valid, or data is missing
+            return False
 
-            # `Iteration (#ionic step # electronic step)` always written before entropy
-            e_step_idx = [step[0] for step in outcar.data.get("electronic_steps", [])]
-            smearing_entropy = outcar.data.get("smearing_entropy", [0.0 for _ in e_step_idx])
-            for ie_step_idx, ie_step in enumerate(e_step_idx):
-                # Because this handler monitors OUTCAR dynamically, it sometimes tries
-                # to retrieve data in OUTCAR before that data is written. To avoid this,
-                # we have two checks for list length here
-                if ie_step <= completed_ionic_steps and ie_step_idx < len(smearing_entropy):
-                    entropies_per_atom[ie_step - 1] = smearing_entropy[ie_step_idx]
-
-            if len(entropies_per_atom) > 0:
-                n_atoms = len(Structure.from_file(os.path.join(directory, "POSCAR")))
-                self.entropy_per_atom = np.max(np.abs(entropies_per_atom)) / n_atoms
-                if self.entropy_per_atom > self.e_entropy_tol:
-                    return True
+        completed_ionic_steps = len(outcar.data.get("completed_ionic_steps"))
+        entropies_per_atom = [0.0 for _ in range(completed_ionic_steps)]
+        n_atoms = len(Structure.from_file(os.path.join(directory, "POSCAR")))
+
+        # `Iteration (#ionic step # electronic step)` always written before entropy
+        e_step_idx = [step[0] for step in outcar.data.get("electronic_steps", [])]
+        smearing_entropy = outcar.data.get("smearing_entropy", [0.0 for _ in e_step_idx])
+        for ie_step_idx, ie_step in enumerate(e_step_idx):
+            # Because this handler monitors OUTCAR dynamically, it sometimes tries
+            # to retrieve data in OUTCAR before that data is written. To avoid this,
+            # we have two checks for list length here
+            if ie_step <= completed_ionic_steps and ie_step_idx < len(smearing_entropy):
+                entropies_per_atom[ie_step - 1] = smearing_entropy[ie_step_idx]
+
+        if len(entropies_per_atom) > 0:
+            n_atoms = len(Structure.from_file(os.path.join(directory, "POSCAR")))
+            self.entropy_per_atom = np.max(np.abs(entropies_per_atom)) / n_atoms
+            if self.entropy_per_atom > self.e_entropy_tol:
+                return True
 
         return False