Incorporate blessed tasks endpoint (#880)

* Add blessed tasks document model

* HSE to blessed

* Rename BlessedTasks

* Initial commit of blessed calcs query

* Add blessed tasks model to MaterialsDoc

* Add blessed tasks query and resource

* Add projected fields to blessed tasks

* Disable get by key in blessed tasks

* Add post processing to blessed tasks

* Add entries query to hint scheme for materials

* Remove entry energy query

* Add entries back to hint scheme

* Revert hint scheme change

* Linting

* Fix blessed task length check

* Exclude none in blessed task model dump

emmet-api/emmet/api/routes/materials/materials/query_operators.py

@@ -13,6 +13,7 @@
 from pymatgen.core.composition import Composition, CompositionError
 from pymatgen.core.periodic_table import Element
 from pymatgen.core.structure import Structure
+from emmet.core.vasp.calc_types import RunType
 
 
 class FormulaQuery(QueryOperator):
@@ -201,6 +202,50 @@ def ensure_indexes(self):  # pragma: no cover
         return [("task_ids", False)]
 
 
+class BlessedCalcsQuery(QueryOperator):
+    """
+    Method to generate a query for nested blessed calculation data
+    """
+
+    def query(
+        self,
+        run_type: RunType = Query(
+            ..., description="Calculation run type of blessed task data"
+        ),
+        energy_min: Optional[float] = Query(
+            None, description="Minimum total uncorrected DFT energy in eV/atom"
+        ),
+        energy_max: Optional[float] = Query(
+            None, description="Maximum total uncorrected DFT energy in eV/atom"
+        ),
+    ) -> STORE_PARAMS:
+        # crit = {f"entries.{run_type}": {}}  # type: dict
+
+        # if energy_min:
+        #     crit[f"entries.{run_type}"].update({"$gte": energy_min})
+
+        # if energy_max:
+        #     crit[f"entries.{run_type}"].update({"$lte": energy_max})
+
+        # if not crit[f"entries.{run_type}"]:
+        #     crit[f"entries.{run_type}"].update({"$exists": True})
+
+        return {"criteria": {f"entries.{run_type}": {"$exists": True}}}
+
+    def post_process(self, docs, query):
+        run_type = list(query["criteria"].keys())[0].split(".")[-1]
+
+        return_data = [
+            {
+                "material_id": doc["material_id"],
+                "blessed_entry": doc["entries"][run_type],
+            }
+            for doc in docs
+        ]
+
+        return return_data
+
+
 class MultiMaterialIDQuery(QueryOperator):
     """
     Method to generate a query for different root-level material_id values

emmet-api/emmet/api/routes/materials/materials/resources.py

@@ -26,6 +26,7 @@
     FormulaAutoCompleteQuery,
     MultiMaterialIDQuery,
     LicenseQuery,
+    BlessedCalcsQuery,
 )
 from emmet.api.core.global_header import GlobalHeaderProcessor
 from emmet.api.core.settings import MAPISettings
@@ -61,6 +62,42 @@ def formula_autocomplete_resource(formula_autocomplete_store):
     return resource
 
 
+def blessed_tasks_resource(materials_store):
+    resource = ReadOnlyResource(
+        materials_store,
+        MaterialsDoc,
+        query_operators=[
+            BlessedCalcsQuery(),
+            MultiMaterialIDQuery(),
+            FormulaQuery(),
+            ChemsysQuery(),
+            ElementsQuery(),
+            MultiTaskIDQuery(),
+            DeprecationQuery(),
+            NumericQuery(model=MaterialsDoc),
+            SortQuery(),
+            PaginationQuery(),
+            LicenseQuery(),
+        ],
+        key_fields=[
+            "material_id",
+            "chemsys",
+            "formula_pretty",
+            "deprecated",
+            "entries",
+        ],
+        header_processor=GlobalHeaderProcessor(),
+        hint_scheme=MaterialsHintScheme(),
+        tags=["Materials"],
+        sub_path="/core/blessed_tasks/",
+        enable_get_by_key=False,
+        disable_validation=True,
+        timeout=MAPISettings().TIMEOUT,
+    )
+
+    return resource
+
+
 def materials_resource(materials_store):
     resource = ReadOnlyResource(
         materials_store,

emmet-api/material_resources.py

@@ -291,13 +291,15 @@
 from emmet.api.routes.materials.materials.resources import (
     find_structure_resource,
     formula_autocomplete_resource,
+    blessed_tasks_resource,
     materials_resource,
 )
 
 materials_resources = list()
 
 materials_resources.extend(
     [
+        blessed_tasks_resource(materials_store),
         find_structure_resource(materials_store),
         formula_autocomplete_resource(formula_autocomplete_store),
         materials_resource(materials_store),

emmet-core/emmet/core/vasp/material.py

@@ -1,7 +1,7 @@
 """ Core definition of a Materials Document """
 from typing import Dict, List, Mapping, Optional
 
-from pydantic import Field
+from pydantic import Field, BaseModel
 from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.entries.computed_entries import ComputedStructureEntry
@@ -16,6 +16,15 @@
 SETTINGS = EmmetSettings()
 
 
+class BlessedCalcs(BaseModel):
+    GGA: Optional[ComputedStructureEntry] = None
+    GGA_U: Optional[ComputedStructureEntry] = Field(None, alias="GGA+U")
+    PBESol: Optional[ComputedStructureEntry] = None
+    SCAN: Optional[ComputedStructureEntry] = None
+    R2SCAN: Optional[ComputedStructureEntry] = None
+    HSE: Optional[ComputedStructureEntry] = None
+
+
 class MaterialsDoc(CoreMaterialsDoc, StructureMetadata):
     calc_types: Mapping[str, CalcType] = Field(  # type: ignore
         None,
@@ -34,7 +43,7 @@ class MaterialsDoc(CoreMaterialsDoc, StructureMetadata):
         None, description="Mappingionary for tracking the provenance of properties"
     )
 
-    entries: Optional[Mapping[RunType, ComputedStructureEntry]] = Field(
+    entries: Optional[BlessedCalcs] = Field(
         None, description="Dictionary for tracking entries for VASP calculations"
     )
 

emmet-core/tests/vasp/test_materials.py

@@ -21,7 +21,7 @@ def test_make_mat(test_tasks):
     material = MaterialsDoc.from_tasks(test_tasks)
     assert material.formula_pretty == "Si"
     assert len(material.task_ids) == 4
-    assert len(material.entries) == 1
+    assert len(material.entries.model_dump(exclude_none=True)) == 1
 
     bad_task_group = [
         task for task in test_tasks if task.task_type != TaskType.Structure_Optimization