fix materials docs / build

emmet-builders/emmet/builders/vasp/materials.py

@@ -181,7 +181,7 @@ def get_items(self) -> Iterator[List[Dict]]:
             invalid_ids = set()
 
         projected_fields = [
-            "last_updated",
+            # "last_updated",
             "completed_at",
             "task_id",
             "formula_pretty",
@@ -195,9 +195,11 @@ def get_items(self) -> Iterator[List[Dict]]:
             "input.structure",
             # needed for entry from task_doc
             "output.energy",
+            "calcs_reversed.output.energy",
             "input.is_hubbard",
             "input.hubbards",
-            "input.potcar_spec",
+            "calcs_reversed.input.potcar_spec",
+            "calcs_reversed.output.structure",
             # needed for transform deformation structure back for grouping
             "transformations",
             # misc info for materials doc

emmet-core/emmet/core/tasks.py

@@ -409,7 +409,7 @@ class TaskDoc(StructureMetadata, extra="allow"):
     )
 
     last_updated: Optional[datetime] = Field(
-        None,
+        datetime.utcnow(),
         description="Timestamp for the most recent calculation for this task document",
     )
 
@@ -437,6 +437,9 @@ def model_post_init(self, __context: Any) -> None:
         if self.task_type is None:
             self.task_type = task_type(self.orig_inputs)
 
+        if self.structure is None:
+            self.structure = self.calcs_reversed[0].output.structure
+
     # Make sure that the datetime field is properly formatted
     # (Unclear when this is not the case, please leave comment if observed)
     @field_validator("last_updated", mode="before")
@@ -662,7 +665,10 @@ def get_entry(
             "energy": calcs_reversed[0].output.energy,
             "parameters": {
                 # Cannot be PotcarSpec document, pymatgen expects a dict
-                "potcar_spec": [dict(d) for d in calcs_reversed[0].input.potcar_spec],
+                # Note that `potcar_spec` is optional
+                "potcar_spec": [dict(d) for d in calcs_reversed[0].input.potcar_spec]
+                if calcs_reversed[0].input.potcar_spec
+                else [],
                 # Required to be compatible with MontyEncoder for the ComputedEntry
                 "run_type": str(calcs_reversed[0].run_type),
                 "is_hubbard": calcs_reversed[0].input.is_hubbard,
@@ -716,7 +722,7 @@ def structure_entry(self) -> ComputedStructureEntry:
             The TaskDoc.entry with corresponding TaskDoc.structure added.
         """
         self.private_structure_entry = ComputedStructureEntry(
-            structure=self.output.structure,
+            structure=self.structure,
             energy=self.entry.energy,
             correction=self.entry.correction,
             composition=self.entry.composition,

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

@@ -12,7 +12,7 @@
 from emmet.core.settings import EmmetSettings
 from emmet.core.structure import StructureMetadata
 from emmet.core.vasp.calc_types import CalcType, RunType, TaskType
-from emmet.core.vasp.task_valid import TaskDocument
+from emmet.core.tasks import TaskDoc
 
 SETTINGS = EmmetSettings()
 
@@ -51,7 +51,7 @@ class MaterialsDoc(CoreMaterialsDoc, StructureMetadata):
     @classmethod
     def from_tasks(
         cls,
-        task_group: List[TaskDocument],
+        task_group: List[TaskDoc],
         structure_quality_scores: Dict[
             str, int
         ] = SETTINGS.VASP_STRUCTURE_QUALITY_SCORES,
@@ -101,7 +101,7 @@ def from_tasks(
         # Always prefer a static over a structure opt
         structure_task_quality_scores = {"Structure Optimization": 1, "Static": 2}
 
-        def _structure_eval(task: TaskDocument):
+        def _structure_eval(task: TaskDoc):
             """
             Helper function to order structures optimization and statics calcs by
             - Functional Type
@@ -155,7 +155,7 @@ def _structure_eval(task: TaskDocument):
         # Always prefer a static over a structure opt
         entry_task_quality_scores = {"Structure Optimization": 1, "Static": 2}
 
-        def _entry_eval(task: TaskDocument):
+        def _entry_eval(task: TaskDoc):
             """
             Helper function to order entries and statics calcs by
             - Spin polarization
@@ -222,7 +222,7 @@ def _entry_eval(task: TaskDocument):
     @classmethod
     def construct_deprecated_material(
         cls,
-        task_group: List[TaskDocument],
+        task_group: List[TaskDoc],
         commercial_license: bool = True,
     ) -> "MaterialsDoc":
         """