enable instantiating partial task doc

emmet-core/emmet/core/vasp/task.py

@@ -1,7 +1,7 @@
 """ Core definition of a VASP Task Document """
 from datetime import datetime
 from enum import Enum
-from functools import cached_property, partial
+from functools import lru_cache, partial
 from typing import ClassVar, Dict, List, Optional, Union
 
 from pydantic import BaseModel, Field, create_model
@@ -17,15 +17,15 @@
     run_type,
     task_type,
 )
-from emmet.stubs import ComputedEntry, Matrix3D, Structure
+from emmet.stubs import ComputedEntry, Matrix3D, Vector3D, Structure
 
 
 class Status(Enum):
     """
     VASP Calculation State
     """
 
-    SUCESS = "sucess"
+    SUCESS = "successful"
     FAILED = "failed"
 
 
@@ -34,75 +34,76 @@ class InputSummary(BaseModel):
     Summary of inputs for a VASP calculation
     """
 
-    structure: Structure = Field(..., description="The input structure object")
+    structure: Structure = Field(None, description="The input structure object")
     parameters: Dict = Field(
-        ...,
+        None,
         description="Input parameters from VASPRUN for the last calculation in the series",
     )
     pseudo_potentials: Dict = Field(
-        ..., description="Summary of the pseudopotentials used in this calculation"
+        None, description="Summary of the pseudopotentials used in this calculation"
     )
 
     potcar_spec: List[Dict] = Field(
-        ..., description="Potcar specification as a title and hash"
+        None, description="Potcar specification as a title and hash"
     )
+    parameters: Dict = Field(None, description="parameters for this VASP calculation")
 
 
 class OutputSummary(BaseModel):
     """
     Summary of the outputs for a VASP calculation
     """
 
-    structure: Structure = Field(..., description="The output structure object")
+    structure: Structure = Field(None, description="The output structure object")
     energy: float = Field(
-        ..., description="The final total DFT energy for the last calculation"
+        None, description="The final total DFT energy for the last calculation"
     )
     energy_per_atom: float = Field(
-        ..., description="The final DFT energy per atom for the last calculation"
+        None, description="The final DFT energy per atom for the last calculation"
     )
-    bandgap: float = Field(..., description="The DFT bandgap for the last calculation")
-    forces: List[Matrix3D] = Field(
-        ..., description="Forces on atoms from the last calculation"
+    bandgap: float = Field(None, description="The DFT bandgap for the last calculation")
+    forces: List[Vector3D] = Field(
+        None, description="Forces on atoms from the last calculation"
     )
     stress: Matrix3D = Field(
-        ..., description="Stress on the unitcell from the last calculation"
+        None, description="Stress on the unitcell from the last calculation"
     )
-    parameters: Dict = Field(..., description="parameters for this VASP calculation")
+
 
 
 class RunStatistics(BaseModel):
     """
     Summary of the Run statistics for a VASP calculation
     """
 
-    average_memory: float = Field(..., description="The average memory used in kb")
-    max_memory: float = Field(..., description="The maximum memory used in kb")
-    elapsed_time: float = Field(..., description="The real time elapsed in seconds")
-    system_time: float = Field(..., description="The system CPU time in seconds")
+    average_memory: float = Field(None, description="The average memory used in kb")
+    max_memory: float = Field(None, description="The maximum memory used in kb")
+    elapsed_time: float = Field(None, description="The real time elapsed in seconds")
+    system_time: float = Field(None, description="The system CPU time in seconds")
     user_time: float = Field(
-        ..., description="The user CPU time spent by VASP in seconds"
+        None, description="The user CPU time spent by VASP in seconds"
     )
     total_time: float = Field(
-        ..., description="The total CPU time for this calculation"
+        None, description="The total CPU time for this calculation"
     )
-    cores: int = Field(..., description="The number of cores used by VASP")
+    cores: int = Field(None, description="The number of cores used by VASP")
 
 
-class TaskDocument(StructureMetadata):
+class TaskDocument(BaseModel):
     """
     Definition of VASP Task Document
     """
 
-    dir_name: str = Field(..., description="The directory for this VASP task")
+    dir_name: str = Field(None, description="The directory for this VASP task")
     run_stats: Dict[str, RunStatistics] = Field(
-        ...,
+        None,
         description="Summary of runtime statisitics for each calcualtion in this task",
     )
     completed_at: datetime = Field(
-        ..., description="Timestamp for when this task was completed"
+        None, description="Timestamp for when this task was completed"
     )
     last_updated: datetime = Field(
-        ..., description="Timestamp for this task document was last updateed"
+        None, description="Timestamp for this task document was last updateed"
     )
 
     is_valid: bool = Field(
@@ -115,7 +116,7 @@ class TaskDocument(StructureMetadata):
     state: Status
 
     orig_inputs: Dict[str, Dict] = Field(
-        ..., description="Summary of the original VASP inputs"
+        None, description="Summary of the original VASP inputs"
     )
     task_id: str = Field(None, description="the Task ID For this document")
     tags: List[str] = Field(None, description="Metadata tags for this task document")
@@ -124,19 +125,19 @@ class TaskDocument(StructureMetadata):
         ["core"], description="List of sandboxes this task document is allowed in"
     )
 
-    @cached_property
+    @property
     def run_type(self) -> RunType:
-        return run_type(self.output.parameters)
+        return run_type(self.input.parameters)
 
-    @cached_property
+    @property
     def task_type(self):
         return task_type(self.orig_inputs)
 
-    @cached_property
+    @property
     def calc_type(self):
-        return calc_type(self.orig_inputs, self.parameters)
+        return calc_type(self.orig_inputs, self.input.parameters)
 
-    @cached_property
+    @property
     def entry(self):
         """ Turns a Task Doc into a ComputedEntry"""
         entry_dict = {