continue adding missing links between TaskDoc and TaskDocument

emmet-builders/emmet/builders/vasp/task_validator.py

@@ -65,10 +65,6 @@ def unary_function(self, item):
         Args:
             item (dict): a (projection of a) task doc
         """
-        if not item["output"].get("energy"):
-            # Default value required for pydantic typing. `TaskDoc.output.energy`
-            # must be float.
-            item["output"]["energy"] = 1e20
         task_doc = TaskDoc(**item)
         validation_doc = ValidationDoc.from_task_doc(
             task_doc=task_doc,

emmet-core/emmet/core/tasks.py

@@ -3,7 +3,7 @@
 import logging
 import re
 from collections import OrderedDict
-from datetime import datetime
+from datetime import datetime, UTC
 from pathlib import Path
 from typing import Any, Dict, List, Optional, Tuple, Type, TypeVar, Union
 
@@ -100,7 +100,7 @@ class OutputDoc(BaseModel):
     )
 
     density: Optional[float] = Field(None, description="Density of in units of g/cc.")
-    energy: float = Field(..., description="Total Energy in units of eV.")
+    energy: Optional[float] = Field(None, description="Total Energy in units of eV.")
     forces: Optional[List[List[float]]] = Field(
         None, description="The force on each atom in units of eV/A^2."
     )
@@ -353,7 +353,7 @@ class TaskDoc(StructureMetadata, extra="allow"):
         None, description="Final output structure from the task"
     )
 
-    task_type: Optional[Union[CalcType, TaskType]] = Field(
+    task_type: Optional[Union[TaskType, CalcType]] = Field(
         None, description="The type of calculation."
     )
 
@@ -417,7 +417,7 @@ class TaskDoc(StructureMetadata, extra="allow"):
     )
 
     last_updated: Optional[datetime] = Field(
-        datetime.utcnow(),
+        datetime.now(UTC),
         description="Timestamp for the most recent calculation for this task document",
     )
 
@@ -438,6 +438,13 @@ def model_post_init(self, __context: Any) -> None:
         # Needed for compatibility with TaskDocument
         if self.task_type is None:
             self.task_type = task_type(self.orig_inputs)
+
+        if isinstance(self.task_type,CalcType):
+            # For a while, the TaskDoc.task_type was allowed to be a CalcType or TaskType
+            # For backwards compatibility with TaskDocument, ensure that isinstance(TaskDoc.task_type, TaskType)
+            temp = str(self.task_type).split(" ")
+            self._run_type = RunType(temp[0])
+            self.task_type = TaskType(" ".join(temp[1:]))
 
         if self.structure is None:
             self.structure = self.calcs_reversed[0].output.structure
@@ -451,7 +458,7 @@ def last_updated_dict_ok(cls, v) -> datetime:
 
     @model_validator(mode="after")
     def set_entry(self) -> datetime:
-        if not self.entry and self.calcs_reversed:
+        if not self.entry and self.calcs_reversed and getattr(self.calcs_reversed[0].output,"structure",None):
             self.entry = self.get_entry(self.calcs_reversed, self.task_id)
         return self
 
@@ -679,7 +686,7 @@ def get_entry(
             "data": {
                 "oxide_type": oxide_type(calcs_reversed[0].output.structure),
                 "aspherical": calcs_reversed[0].input.parameters.get("LASPH", False),
-                "last_updated": str(datetime.utcnow()),
+                "last_updated": str(datetime.now(UTC)),
             },
         }
         return ComputedEntry.from_dict(entry_dict)

emmet-core/emmet/core/vasp/validation.py

@@ -4,6 +4,7 @@
 import numpy as np
 from pydantic import ConfigDict, Field, ImportString
 from pymatgen.core.structure import Structure
+from pymatgen.io.vasp.inputs import Kpoints
 from pymatgen.io.vasp.sets import VaspInputSet
 
 from emmet.core.settings import EmmetSettings
@@ -145,7 +146,7 @@ def from_task_doc(
                 # Checking K-Points
                 # Calculations that use KSPACING will not have a .kpoints attr
 
-                if task_type != task_type.NSCF_Line:
+                if task_type != TaskType.NSCF_Line:
                     # Not validating k-point data for line-mode calculations as constructing
                     # the k-path is too costly for the builder and the uniform input set is used.
 
@@ -257,7 +258,7 @@ def _scf_upward_check(calcs_reversed, inputs, data, max_allowed_scf_gradient, wa
 
 def _u_value_checks(task_doc, valid_input_set, warnings):
     # NOTE: Reverting to old method of just using input.hubbards which is wrong in many instances
-    input_hubbards = task_doc.input.hubbards
+    input_hubbards = {} if task_doc.input.hubbards is None else task_doc.input.hubbards
 
     if valid_input_set.incar.get("LDAU", False) or len(input_hubbards) > 0:
         # Assemble required input_set LDAU params into dictionary
@@ -303,8 +304,10 @@ def _kpoint_check(input_set, inputs, calcs_reversed, data, kpts_tolerance):
         input_dict = inputs
 
     kpoints = input_dict.get("kpoints", {})
-    if not isinstance(kpoints, dict):
+    if isinstance(kpoints, Kpoints):
         kpoints = kpoints.as_dict()
+    elif kpoints is None:
+        kpoints = {}
     num_kpts = kpoints.get("nkpoints", 0) or np.prod(kpoints.get("kpoints", [1, 1, 1]))
 
     data["kpts_ratio"] = num_kpts / valid_num_kpts

emmet-core/tests/vasp/test_vasp.py

@@ -80,7 +80,7 @@ def task_ldau(test_dir):
 def test_ldau(task_ldau):
     task_ldau.input.is_hubbard = True
     assert task_ldau.run_type == RunType.GGA_U
-    assert ValidationDoc.from_task_doc(task_ldau).valid is False
+    assert not ValidationDoc.from_task_doc(task_ldau).valid
 
 
 def test_ldau_validation(test_dir):