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# mypy: ignore-errors
""" Core definition of a VASP Task Document """
from typing import Any, Dict, List, Union, Optional
from pydantic import BaseModel, Field
from pymatgen.analysis.structure_analyzer import oxide_type
from pymatgen.core.structure import Structure
from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
from emmet.core.math import Matrix3D, Vector3D
from emmet.core.task import BaseTaskDocument
from emmet.core.structure import StructureMetadata
from emmet.core.utils import ValueEnum
from emmet.core.vasp.calc_types import RunType, calc_type, run_type, task_type
class TaskState(ValueEnum):
"""
VASP Calculation State
"""
SUCCESS = "successful"
FAILED = "failed"
ERROR = "error"
class InputSummary(BaseModel):
"""
Summary of inputs for a VASP calculation
"""
structure: Optional[Structure] = Field(
None, description="The input structure object"
)
parameters: Dict = Field(
{},
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"
)
potcar_spec: List[Dict] = Field(
[], description="Potcar specification as a title and hash"
)
is_hubbard: bool = Field(False, description="Is this a Hubbard +U calculation.")
hubbards: Dict = Field({}, description="The hubbard parameters used.")
class OutputSummary(BaseModel):
"""
Summary of the outputs for a VASP calculation
"""
structure: Optional[Structure] = Field(
None, description="The output structure object"
)
energy: Optional[float] = Field(
None, description="The final total DFT energy for the last calculation"
)
energy_per_atom: Optional[float] = Field(
None, description="The final DFT energy per atom for the last calculation"
)
bandgap: Optional[float] = Field(
None, description="The DFT bandgap for the last calculation"
)
forces: Optional[List[Vector3D]] = Field(
None, description="Forces on atoms from the last calculation"
)
stress: Optional[Matrix3D] = Field(
None, description="Stress on the unitcell from the last calculation"
)
class RunStatistics(BaseModel):
"""
Summary of the Run statistics for a VASP calculation
"""
average_memory: Optional[float] = Field(
None, description="The average memory used in kb"
)
max_memory: Optional[float] = Field(
None, description="The maximum memory used in kb"
)
elapsed_time: Optional[float] = Field(
None, description="The real time elapsed in seconds"
)
system_time: Optional[float] = Field(
None, description="The system CPU time in seconds"
)
user_time: Optional[float] = Field(
None, description="The user CPU time spent by VASP in seconds"
)
total_time: Optional[float] = Field(
None, description="The total CPU time for this calculation"
)
cores: Optional[Union[int, str]] = Field(
None,
description="The number of cores used by VASP (some clusters print `mpi-ranks` here)",
)
class TaskDocument(BaseTaskDocument, StructureMetadata):
"""
Definition of VASP Task Document
"""
calc_code: str = "VASP"
run_stats: Dict[str, RunStatistics] = Field(
{},
description="Summary of runtime statistics for each calculation in this task",
)
is_valid: bool = Field(
True, description="Whether this task document passed validation or not"
)
input: InputSummary = Field(InputSummary())
output: OutputSummary = Field(OutputSummary())
state: Optional[TaskState] = Field(None, description="State of this calculation")
orig_inputs: Dict[str, Any] = Field(
{}, description="Summary of the original VASP inputs"
)
calcs_reversed: List[Dict] = Field(
[], description="The 'raw' calculation docs used to assembled this task"
)
tags: Union[List[str], None] = Field(
[], description="Metadata tags for this task document"
)
warnings: Optional[List[str]] = Field(
None, description="Any warnings related to this property"
)
@property
def run_type(self) -> RunType:
params = self.calcs_reversed[0].get("input", {}).get("parameters", {})
incar = self.calcs_reversed[0].get("input", {}).get("incar", {})
return run_type({**params, **incar})
@property
def task_type(self):
return task_type(self.orig_inputs)
@property
def calc_type(self):
inputs = (
self.calcs_reversed[0].get("input", {})
if len(self.calcs_reversed) > 0
else self.orig_inputs
)
params = self.calcs_reversed[0].get("input", {}).get("parameters", {})
incar = self.calcs_reversed[0].get("input", {}).get("incar", {})
return calc_type(inputs, {**params, **incar})
@property
def entry(self) -> ComputedEntry:
"""Turns a Task Doc into a ComputedEntry"""
entry_dict = {
"correction": 0.0,
"entry_id": self.task_id,
"composition": self.output.structure.composition,
"energy": self.output.energy,
"parameters": {
"potcar_spec": self.input.potcar_spec,
"is_hubbard": self.input.is_hubbard,
"hubbards": self.input.hubbards,
# This is done to be compatible with MontyEncoder for the ComputedEntry
"run_type": str(self.run_type),
},
"data": {
"oxide_type": oxide_type(self.output.structure),
"aspherical": self.input.parameters.get("LASPH", True),
"last_updated": self.last_updated,
},
}
return ComputedEntry.from_dict(entry_dict)
@property
def structure_entry(self) -> ComputedStructureEntry:
"""Turns a Task Doc into a ComputedStructureEntry"""
entry_dict = {
"correction": 0.0,
"entry_id": self.task_id,
"composition": self.output.structure.composition,
"energy": self.output.energy,
"parameters": {
"potcar_spec": self.input.potcar_spec,
"is_hubbard": self.input.is_hubbard,
"hubbards": self.input.hubbards,
# This is done to be compatible with MontyEncoder for the ComputedEntry
"run_type": str(self.run_type),
},
"data": {
"oxide_type": oxide_type(self.output.structure),
"aspherical": self.input.parameters.get("LASPH", False),
"last_updated": self.last_updated,
},
"structure": self.output.structure,
}
return ComputedStructureEntry.from_dict(entry_dict)
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