BespokeFit documentation

openff-bespokefit

Source code for openff.bespokefit.executor.services.qcgenerator.models

from typing import Dict, Optional, Union

from qcelemental.models import AtomicResult, FailedOperation, OptimizationResult
from qcengine.procedures.torsiondrive import TorsionDriveResult
from typing_extensions import Literal

from openff.bespokefit._pydantic import BaseModel, Field
from openff.bespokefit.executor.services.models import Link, PaginatedCollection
from openff.bespokefit.executor.utilities.typing import Status
from openff.bespokefit.schema.tasks import HessianTask, OptimizationTask, Torsion1DTask


class QCGeneratorGETResponse(Link):
    """The object model returned by a GET request."""

    type: Literal["torsion1d", "optimization", "hessian"] = Field(
        ..., description="The type of QC calculation being run."
    )

    status: Status = Field("waiting", description="The status of the QC calculation.")

    result: Optional[
        Union[AtomicResult, OptimizationResult, TorsionDriveResult, FailedOperation]
    ] = Field(..., description="The result of the QC calculation if any was produced.")

    error: Optional[str] = Field(
        ..., description="The error raised while running the QC calculation if any."
    )

    links: Dict[str, str] = Field(
        {}, description="Links to resources associated with the model.", alias="_links"
    )


class QCGeneratorGETPageResponse(PaginatedCollection[QCGeneratorGETResponse]):
    """"""


class QCGeneratorPOSTBody(BaseModel):
    input_schema: Union[HessianTask, OptimizationTask, Torsion1DTask] = Field(
        ..., description="The schema that fully defines the QC data to generate."
    )


class QCGeneratorPOSTResponse(Link):
    """The object model returned by a POST request."""