Source code for qcelemental.models.common_models

from enum import Enum
from typing import TYPE_CHECKING, Any, Dict, Optional, Union

import numpy as np
from pydantic import Field

from .basemodels import ProtoModel, qcschema_draft
from .basis import BasisSet

    from pydantic.typing import ReprArgs

# Encoders, to be deprecated
ndarray_encoder = {np.ndarray: lambda v: v.flatten().tolist()}

[docs]class Provenance(ProtoModel): """Provenance information.""" creator: str = Field(..., description="The name of the program, library, or person who created the object.") version: str = Field( "", description="The version of the creator, blank otherwise. This should be sortable by the very broad `PEP 440 <>`_.", ) routine: str = Field("", description="The name of the routine or function within the creator, blank otherwise.") class Config(ProtoModel.Config): canonical_repr = True extra: str = "allow" def schema_extra(schema, model): schema["$schema"] = qcschema_draft
class Model(ProtoModel): """The computational molecular sciences model to run.""" method: str = Field( # type: ignore ..., description="The quantum chemistry method to evaluate (e.g., B3LYP, PBE, ...). " "For MM, name of the force field.", ) basis: Optional[Union[str, BasisSet]] = Field( # type: ignore None, description="The quantum chemistry basis set to evaluate (e.g., 6-31g, cc-pVDZ, ...). Can be ``None`` for " "methods without basis sets. For molecular mechanics, name of the atom-typer.", ) # basis_spec: BasisSpec = None # This should be exclusive with basis, but for now will be omitted class Config(ProtoModel.Config): canonical_repr = True extra: str = "allow"
[docs]class DriverEnum(str, Enum): """Allowed computation driver values.""" energy = "energy" gradient = "gradient" hessian = "hessian" properties = "properties"
[docs] def derivative_int(self): egh = ["energy", "gradient", "hessian", "third", "fourth", "fifth"] if self == "properties": return 0 else: return egh.index(self)
[docs]class ComputeError(ProtoModel): """Complete description of the error from an unsuccessful program execution.""" error_type: str = Field( # type: ignore ..., # Error enumeration not yet strict description="The type of error which was thrown. Restrict this field to short classifiers e.g. 'input_error'. Suggested classifiers:", ) error_message: str = Field( # type: ignore ..., description="Text associated with the thrown error. This is often the backtrace, but it can contain additional " "information as well.", ) extras: Optional[Dict[str, Any]] = Field( # type: ignore None, description="Additional information to bundle with the error.", ) class Config: repr_style = ["error_type", "error_message"] def __repr_args__(self) -> "ReprArgs": return [("error_type", self.error_type), ("error_message", self.error_message)]
[docs]class FailedOperation(ProtoModel): """Record indicating that a given operation (program, procedure, etc.) has failed and containing the reason and input data which generated the failure.""" id: str = Field( # type: ignore None, description="A unique identifier which links this FailedOperation, often of the same Id of the operation " "should it have been successful. This will often be set programmatically by a database such as " "Fractal.", ) input_data: Any = Field( # type: ignore None, description="The input data which was passed in that generated this failure. This should be the complete " "input which when attempted to be run, caused the operation to fail.", ) success: bool = Field( # type: ignore False, description="A boolean indicator that the operation failed consistent with the model of successful operations. " "Should always be False. Allows programmatic assessment of all operations regardless of if they failed or " "succeeded", ) error: ComputeError = Field( # type: ignore ..., description="A container which has details of the error that failed this operation. See the " ":class:`ComputeError` for more details.", ) extras: Optional[Dict[str, Any]] = Field( # type: ignore None, description="Additional information to bundle with the failed operation. Details which pertain specifically " "to a thrown error should be contained in the `error` field. See :class:`ComputeError` for details.", ) def __repr_args__(self) -> "ReprArgs": return [("error", self.error)]
qcschema_input_default = "qcschema_input" qcschema_output_default = "qcschema_output" qcschema_optimization_input_default = "qcschema_optimization_input" qcschema_optimization_output_default = "qcschema_optimization_output" qcschema_torsion_drive_input_default = "qcschema_torsion_drive_input" qcschema_torsion_drive_output_default = "qcschema_torsion_drive_output" qcschema_molecule_default = "qcschema_molecule"