change to use built-in pymatgen method for ignoring unphysical elasti…

…c properties

src/atomate2/common/schemas/elastic.py

@@ -148,7 +148,7 @@ def from_stresses(
         order: Optional[int] = None,
         equilibrium_stress: Optional[Matrix3D] = None,
         symprec: float = SETTINGS.SYMPREC,
-        allow_elastically_unstable_materials: bool = True
+        allow_elastically_unstable_structs: bool = True,
     ):
         """
         Create an elastic document from strains and stresses.
@@ -178,7 +178,7 @@ def from_stresses(
         symprec : float
             Symmetry precision for deriving symmetry equivalent deformations. If
             ``symprec=None``, then no symmetry operations will be applied.
-        allow_elastically_unstable_materials : bool
+        allow_elastically_unstable_structs : bool
             Whether to allow the ElasticDocument to still complete in the event that
             the structure is elastically unstable.
         """
@@ -216,15 +216,13 @@ def from_stresses(
 
         ieee = result.convert_to_ieee(structure)
         property_tensor = ieee if order == 2 else ElasticTensor(ieee[0])
-        property_dict = property_tensor.get_structure_property_dict(structure)
 
-        if allow_elastically_unstable_materials:
-            try: # try to get Derived Properties
-                derived_properties = DerivedProperties(**property_dict)
-            except: # allow this method to error for elastically unstable structures
-                derived_properties = None
-        else:
-            derived_properties = DerivedProperties(**property_dict)
+        ignore_errors = bool(allow_elastically_unstable_structs)
+        property_dict = property_tensor.get_structure_property_dict(
+            structure, ignore_errors=ignore_errors
+        )
+
+        derived_properties = DerivedProperties(**property_dict)
 
         eq_stress = eq_stress.tolist() if eq_stress is not None else eq_stress
 

src/atomate2/vasp/jobs/elastic.py

@@ -240,7 +240,7 @@ def fit_elastic_tensor(
     order: int = 2,
     fitting_method: str = SETTINGS.ELASTIC_FITTING_METHOD,
     symprec: float = SETTINGS.SYMPREC,
-    task_document_kwargs: dict = field(default_factory=dict),
+    allow_elastically_unstable_structs: bool = True,
 ):
     """
     Analyze stress/strain data to fit the elastic tensor and related properties.
@@ -266,8 +266,9 @@ def fit_elastic_tensor(
     symprec : float
         Symmetry precision for deriving symmetry equivalent deformations. If
         ``symprec=None``, then no symmetry operations will be applied.
-    task_document_kwargs : dict
-        Additional keyword args passed to :obj:`.ElasticDocument.from_stresses()`.
+    allow_elastically_unstable_structs : bool
+        Whether to allow the ElasticDocument to still complete in the event that
+        the structure is elastically unstable.
     """
     stresses = []
     deformations = []
@@ -295,5 +296,5 @@ def fit_elastic_tensor(
         order=order,
         equilibrium_stress=equilibrium_stress,
         symprec=symprec,
-        **task_document_kwargs,
+        allow_elastically_unstable_structs=allow_elastically_unstable_structs,
     )