Merge pull request #893 from materialsproject/fix-ml-doc

Fix `MLDoc` broken schema

emmet-core/emmet/core/elasticity.py

@@ -42,7 +42,7 @@ class ComplianceTensorDoc(BaseModel):
 
 class BulkModulus(BaseModel):
     voigt: Optional[float] = Field(None, description="Bulk modulus Voigt average (GPa)")
-    reuss: Optional[float] = Field(None, description="Bulk modulus Reuss average (Gpa)")
+    reuss: Optional[float] = Field(None, description="Bulk modulus Reuss average (GPa)")
     vrh: Optional[float] = Field(
         None, description="Bulk modulus Voigt-Reuss-Hill average (GPa)"
     )

emmet-core/emmet/core/fermi.py

@@ -1,7 +1,8 @@
-from typing import List, Optional
 from datetime import datetime
+from typing import List, Optional
+
 from monty.json import MontyDecoder
-from pydantic import field_validator, BaseModel, Field
+from pydantic import BaseModel, Field, field_validator
 
 
 class FermiDoc(BaseModel):

emmet-core/emmet/core/ml.py

@@ -46,9 +46,9 @@ class MLDoc(ElasticityDoc):
         - heat_capacities (list[float]): heat capacities at constant volume in eV/K
     - elasticity
         - elastic_tensor (ElasticTensorDoc): pydantic model from emmet.core.elasticity
-        - shear_modulus (ShearModulus): Voigt-Reuss-Hill shear modulus (single float)
-        - bulk_modulus (BulkModulus): Voigt-Reuss-Hill bulk modulus (single float)
-        - youngs_modulus (float): Young's modulus
+        - shear_modulus (ShearModulus): Voigt-Reuss-Hill shear modulus (single float in eV/Angstrom^3)
+        - bulk_modulus (BulkModulus): Voigt-Reuss-Hill bulk modulus (single float in eV/Angstrom^3)
+        - youngs_modulus (float): Young's modulus (single float in eV/Angstrom^3)
     """
 
     property_name: str = "ml"
@@ -155,7 +155,14 @@ def __init__(
         results = {}
         for prop_cls in (RelaxCalc, PhononCalc, EOSCalc, ElasticityCalc):
             kwds = (prop_kwargs or {}).get(prop_cls.__name__, {})
-            results.update(prop_cls(calculator, **kwds).calc(structure))
+            output = prop_cls(calculator, **kwds).calc(structure)
+            # extract thermal_properties from PhononCalc output
+            if isinstance(output, dict) and {*output} == {
+                "phonon",
+                "thermal_properties",
+            }:
+                output = output["thermal_properties"]
+            results.update(output)
 
         for key, val in results.items():
             # convert arrays to lists