ase

Aliases for type hinting quacc.schemas.ase

OptSchema

Bases: RunSchema

Schema for quacc.schemas.ase.summarize_opt_run

converged instance-attribute

converged: bool

fmax instance-attribute

fmax: float | None

nsteps instance-attribute

nsteps: int

parameters_opt instance-attribute

parameters_opt: ParametersOpt

trajectory instance-attribute

trajectory: list[Atoms]

trajectory_results instance-attribute

trajectory_results: list[Results]

Parameters

Bases: TypedDict

Dictionary of parameters from atoms.calc.parameters

ParametersOpt

Bases: TypedDict

Dictionary of parameters from Optimizer.todict() and fmax

fmax instance-attribute

fmax: float | None

ParametersThermo

Bases: TypedDict

n_imag instance-attribute

n_imag: int

pressure instance-attribute

pressure: float

sigma instance-attribute

sigma: int

spin_multiplicity instance-attribute

spin_multiplicity: int

temperature instance-attribute

temperature: float

vib_energies instance-attribute

vib_energies: list[float]

vib_freqs instance-attribute

vib_freqs: list[float]

ParametersVib

Bases: TypedDict

delta instance-attribute

delta: float

direction instance-attribute

direction: str

method instance-attribute

method: str

ndof instance-attribute

ndof: int

nfree instance-attribute

nfree: int

PhononSchema

Bases: RunSchema

Schema for quacc.schemas.phonons.summarize_phonopy

force_constant instance-attribute

force_constant: NDArray

Results

Bases: TypedDict

Dictionary of results from atoms.calc.results

RunSchema

Bases: AtomsSchema

Schema for quacc.schemas.ase.summarize_run

dir_name instance-attribute

dir_name: str

input_atoms instance-attribute

input_atoms: AtomsSchema | None

nid instance-attribute

nid: str

parameters instance-attribute

parameters: Parameters

quacc_version instance-attribute

quacc_version: str

results instance-attribute

results: Results

ThermoResults

Bases: TypedDict

energy instance-attribute

energy: float

enthalpy instance-attribute

enthalpy: float

entropy instance-attribute

entropy: float

gibbs_energy instance-attribute

gibbs_energy: float

zpe instance-attribute

zpe: float

ThermoSchema

Bases: AtomsSchema

parameters_thermo instance-attribute

parameters_thermo: ParametersThermo

results instance-attribute

results: ThermoResults

VibResults

Bases: TypedDict

imag_vib_freqs instance-attribute

imag_vib_freqs: int

n_imag instance-attribute

n_imag: int

vib_energies instance-attribute

vib_energies: list[float]

vib_energies_raw instance-attribute

vib_energies_raw: list[float]

vib_freqs instance-attribute

vib_freqs: list[float]

vib_freqs_raw instance-attribute

vib_freqs_raw: list[float]

VibSchema

Bases: AtomsSchema

parameters instance-attribute

parameters: Parameters | None

parameters_vib instance-attribute

parameters_vib: ParametersVib | None

results instance-attribute

results: VibResults

VibThermoSchema

Bases: VibSchema, ThermoSchema

Schema for quacc.schemas.ase.summarize_vib_and_thermo