Nested elasticity summary fix (#878)

* Fix elasticity query_ops * Remove elasticity sub key in summary * Fix elasticity tests * Linting * Fix elasticity import * Fix nested elasticity data in summary * More nested summary fixes * Linting
materialsproject · Oct 31, 2023 · 9c755a3 · 9c755a3
1 parent fc7b5a8
commit 9c755a3
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Showing 2 changed files with 17 additions and 23 deletions.
diff --git a/emmet-builders/emmet/builders/materials/summary.py b/emmet-builders/emmet/builders/materials/summary.py
@@ -216,7 +216,7 @@ def prechunk(self, number_splits: int):  # pragma: no cover
     def process_item(self, item):
         material_id = MPID(item[HasProps.materials.value]["material_id"])
         doc = SummaryDoc.from_docs(material_id=material_id, **item)
-        return jsanitize(doc.dict(exclude_none=False), allow_bson=True)
+        return jsanitize(doc.model_dump(exclude_none=False), allow_bson=True)
 
     def update_targets(self, items):
         """

diff --git a/emmet-core/emmet/core/summary.py b/emmet-core/emmet/core/summary.py
@@ -309,28 +309,26 @@ class SummaryDoc(PropertyDoc):
 
     # Elasticity
 
-    k_voigt: Optional[float] = Field(
-        None, description="Voigt average of the bulk modulus."
-    )
+    # k_voigt: Optional[float] = Field(None, description="Voigt average of the bulk modulus.")
 
-    k_reuss: Optional[float] = Field(
-        None, description="Reuss average of the bulk modulus in GPa."
-    )
+    # k_reuss: Optional[float] = Field(None, description="Reuss average of the bulk modulus in GPa.")
 
-    k_vrh: Optional[float] = Field(
-        None, description="Voigt-Reuss-Hill average of the bulk modulus in GPa."
-    )
+    # k_vrh: Optional[float] = Field(None, description="Voigt-Reuss-Hill average of the bulk modulus in GPa.")
 
-    g_voigt: Optional[float] = Field(
-        None, description="Voigt average of the shear modulus in GPa."
-    )
+    # g_voigt: Optional[float] = Field(None, description="Voigt average of the shear modulus in GPa.")
 
-    g_reuss: Optional[float] = Field(
-        None, description="Reuss average of the shear modulus in GPa."
+    # g_reuss: Optional[float] = Field(None, description="Reuss average of the shear modulus in GPa.")
+
+    # g_vrh: Optional[float] = Field(None, description="Voigt-Reuss-Hill average of the shear modulus in GPa.")
+
+    bulk_modulus: Optional[dict] = Field(
+        None,
+        description="Voigt, Reuss, and Voigt-Reuss-Hill averages of the bulk modulus in GPa.",
     )
 
-    g_vrh: Optional[float] = Field(
-        None, description="Voigt-Reuss-Hill average of the shear modulus in GPa."
+    shear_modulus: Optional[dict] = Field(
+        None,
+        description="Voigt, Reuss, and Voigt-Reuss-Hill averages of the shear modulus in GPa.",
     )
 
     universal_anisotropy: Optional[float] = Field(
@@ -513,12 +511,8 @@ def from_docs(cls, material_id: MPID, **docs: Dict[str, Dict]):
         "is_magnetic",
     ],
     HasProps.elasticity.value: [
-        "k_voigt",
-        "k_reuss",
-        "k_vrh",
-        "g_voigt",
-        "g_reuss",
-        "g_vrh",
+        "bulk_modulus",
+        "shear_modulus",
         "universal_anisotropy",
         "homogeneous_poisson",
     ],