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phonons.py
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phonons.py
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from __future__ import annotations
from typing import TYPE_CHECKING, Any, TypedDict
from quacc.schemas._aliases.ase import AtomsSchema
if TYPE_CHECKING:
from numpy.typing import NDArray
class ThermalProperties(TypedDict):
"""Type hint associated with PhononSchema."""
temperatures: NDArray
free_energy: NDArray
entropy: NDArray
heat_capacity: NDArray
class MeshProperties(TypedDict):
"""Type hint associated with PhononSchema."""
qpoints: NDArray
weights: NDArray
frequencies: NDArray
eigenvectors: NDArray
group_velocities: NDArray
class DosProperties(TypedDict):
"""Type hint associated with PhononSchema."""
frequency_points: NDArray
total_dos: NDArray
class PhononResults(TypedDict):
thermal_properties: ThermalProperties
mesh_properties: MeshProperties
total_dos: DosProperties
force_constants: NDArray
class PhonopyMetadata(TypedDict):
"""Type hint associated with PhononSchema."""
version: str
class PhononSchema(AtomsSchema):
"""Type hint associated with [quacc.schemas.phonons.summarize_phonopy][]"""
parameters: dict[str, Any] | None
nid: str
dir_name: str
phonopy_metadata: PhonopyMetadata
results: PhononResults
quacc_version: str