emmet

Aliases for type hinting for emmet.

AnalysisDoc

Bases: TypedDict

Type hint associated with emmet.core.tasks.AnalysisDoc.

delta_volume instance-attribute

delta_volume: float

delta_volume_percent instance-attribute

delta_volume_percent: float

errors instance-attribute

errors: list[str]

max_force instance-attribute

max_force: float

warnings instance-attribute

warnings: list[str]

Calculation

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.Calculation.

bader instance-attribute

bader: dict

calc_type instance-attribute

calc_type: CalcType

completed_at instance-attribute

completed_at: str

dir_name instance-attribute

dir_name: str

has_vasp_completed instance-attribute

has_vasp_completed: TaskState | bool

input instance-attribute

input: CalculationInput

output instance-attribute

output: CalculationOutput

output_file_paths instance-attribute

output_file_paths: dict[str, str]

run_type instance-attribute

run_type: RunType

task_name instance-attribute

task_name: str

task_type instance-attribute

task_type: TaskType

vasp_version instance-attribute

vasp_version: str

CalculationInput

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.CalculationInput.

hubbards instance-attribute

hubbards: dict[str, float]

incar instance-attribute

incar: dict[str, Any]

is_hubbard instance-attribute

is_hubbard: bool

kpoints instance-attribute

kpoints: dict[str, Any]

lattice_rec instance-attribute

lattice_rec: Lattice

nkpoints instance-attribute

nkpoints: int

parameters instance-attribute

parameters: dict[str, Any]

potcar instance-attribute

potcar: list[str]

potcar_spec instance-attribute

potcar_spec: list[PotcarSpec]

potcar_type instance-attribute

potcar_type: list[str]

structure instance-attribute

structure: Structure

CalculationOutput

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.CalculationOutput.

bandgap instance-attribute

bandgap: float

cbm instance-attribute

cbm: float

direct_gap instance-attribute

direct_gap: float

dos_properties instance-attribute

dos_properties: dict[str, dict[str, dict[str, float]]]

efermi instance-attribute

efermi: float

elph_displaced_structures instance-attribute

elph_displaced_structures: ElectronPhononDisplacedStructures

energy instance-attribute

energy: float

energy_per_atom instance-attribute

energy_per_atom: float

epsilon_ionic instance-attribute

epsilon_ionic: ListMatrix3D

epsilon_static instance-attribute

epsilon_static: ListMatrix3D

epsilon_static_wolfe instance-attribute

epsilon_static_wolfe: ListMatrix3D

force_constants instance-attribute

force_constants: list[list[Matrix3D]]

frequency_dependent_dielectric instance-attribute

frequency_dependent_dielectric: FrequencyDependentDielectric

ionic_steps instance-attribute

ionic_steps: list[IonicStep]

is_gap_direct instance-attribute

is_gap_direct: bool

is_metal instance-attribute

is_metal: bool

locpot instance-attribute

locpot: dict[int, list[float]]

mag_density instance-attribute

mag_density: float

normalmode_eigenvals instance-attribute

normalmode_eigenvals: list[float]

normalmode_eigenvecs instance-attribute

normalmode_eigenvecs: list[list[Vector3D]]

normalmode_frequencies instance-attribute

normalmode_frequencies: list[float]

outcar instance-attribute

outcar: dict[str, Any]

run_stats instance-attribute

run_stats: RunStatistics

structure instance-attribute

structure: Structure

transition instance-attribute

transition: str

vbm instance-attribute

vbm: float

CustodianDoc

Bases: TypedDict

Type hint associated with emmet.core.tasks.CustodianDoc.

corrections instance-attribute

corrections: list[Any]

job instance-attribute

job: dict

ElectronPhononDisplacedStructures

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.ElectronPhononDisplacedStructures.

structures instance-attribute

structures: list[Structure]

temperatures instance-attribute

temperatures: list[float]

ElectronicStep

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.ElectronicStep.

XCdc instance-attribute

XCdc: float

alphaZ instance-attribute

alphaZ: float

atom instance-attribute

atom: float

bandstr instance-attribute

bandstr: float

e_0_energy instance-attribute

e_0_energy: float

e_fr_energy instance-attribute

e_fr_energy: float

e_wo_entrp instance-attribute

e_wo_entrp: float

eentropy instance-attribute

eentropy: float

ewald instance-attribute

ewald: float

hartreedc instance-attribute

hartreedc: float

pawaedc instance-attribute

pawaedc: float

pawpsdc instance-attribute

pawpsdc: float

EmmetBase

Bases: TypedDict

Type hint associated with emmet.core.base.EmmetBaseModel.

build_date instance-attribute

build_date: datetime

database_version instance-attribute

database_version: str | None

emmet_version instance-attribute

emmet_version: str

license instance-attribute

license: Literal['BY-C', 'BY-NC']

pull_request instance-attribute

pull_request: int | None

pymatgen_version instance-attribute

pymatgen_version: str

FrequencyDependentDielectric

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.FrequencyDependentDielectric.

energy instance-attribute

energy: list[float]

imaginary instance-attribute

imaginary: list[list[float]]

real instance-attribute

real: list[list[float]]

IonicStep

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.IonicStep.

e_0_energy instance-attribute

e_0_energy: float

e_fr_energy instance-attribute

e_fr_energy: float

e_wo_entrp instance-attribute

e_wo_entrp: float

electronic_steps instance-attribute

electronic_steps: list[ElectronicStep]

forces instance-attribute

forces: list[Vector3D]

stress instance-attribute

stress: Matrix3D

structure instance-attribute

structure: Structure

MoleculeMetadata

Bases: EmmetBase

Type hint associated with emmet.core.structure.MoleculeMetadata

charge instance-attribute

charge: int

chemsys instance-attribute

chemsys: str

composition instance-attribute

composition: Composition

composition_reduced instance-attribute

composition_reduced: Composition

elements instance-attribute

elements: list[Element]

formula_alphabetical instance-attribute

formula_alphabetical: str

formula_anonymous instance-attribute

formula_anonymous: str

formula_pretty instance-attribute

formula_pretty: str

natoms instance-attribute

natoms: int

nelectrons instance-attribute

nelectrons: int

nelements instance-attribute

nelements: int

spin_multiplicity instance-attribute

spin_multiplicity: int

symmetry instance-attribute

symmetry: PointGroupData

OrigInputs

Bases: TypedDict

Type hint associated with emmet.core.tasks.OrigInputs.

incar instance-attribute

incar: Incar

kpoints instance-attribute

kpoints: Kpoints

poscar instance-attribute

poscar: Poscar

potcar instance-attribute

potcar: Potcar

OutputDoc

Bases: TypedDict

Type hint associated with emmet.core.tasks.OutputDoc.

bandgap instance-attribute

bandgap: float

density instance-attribute

density: float

energy instance-attribute

energy: float

energy_per_atom instance-attribute

energy_per_atom: float

forces instance-attribute

forces: list[list[float]]

stress instance-attribute

stress: list[list[float]]

structure instance-attribute

structure: Structure

PointGroupData

Bases: TypedDict

Type hint associated with emmet.core.symmetry.PointGroupData

eigen_tolerance instance-attribute

eigen_tolerance: float

linear instance-attribute

linear: bool

matrix_tolerance instance-attribute

matrix_tolerance: float

point_group instance-attribute

point_group: str

rotation_number instance-attribute

rotation_number: float

tolerance instance-attribute

tolerance: float

PotcarSpec

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.PotcarSpec.

hash instance-attribute

hash: str

titel instance-attribute

titel: str

RunStatistics

Bases: TypedDict

Type hint associated with emmet.core.vasp.calculation.RunStatistics.

average_memory instance-attribute

average_memory: float

cores instance-attribute

cores: int

elapsed_time instance-attribute

elapsed_time: float

max_memory instance-attribute

max_memory: float

system_time instance-attribute

system_time: float

total_time instance-attribute

total_time: float

user_time instance-attribute

user_time: float

StructureMetadata

Bases: EmmetBase

Type hint associated with emmet.core.structure.StructureMetadata

chemsys instance-attribute

chemsys: str

composition instance-attribute

composition: Composition

density instance-attribute

density: float

density_atomic instance-attribute

density_atomic: float

elements instance-attribute

elements: list[Element]

formula_anonymous instance-attribute

formula_anonymous: str

formula_pretty instance-attribute

formula_pretty: str

nelements instance-attribute

nelements: int

nsites instance-attribute

nsites: int

symmetry instance-attribute

symmetry: SymmetryData

volume instance-attribute

volume: float

SymmetryData

Bases: TypedDict

Type hint associated with emmet.core.symmetry.SymmetryData

crystal_system instance-attribute

crystal_system: CrystalSystem

number instance-attribute

number: int

point_group instance-attribute

point_group: str

symbol instance-attribute

symbol: str

symprec instance-attribute

symprec: float

version instance-attribute

version: str

TaskDoc

Bases: StructureMetadata

Type hint associated with emmet.core.tasks.TaskDoc.

additional_json instance-attribute

additional_json: dict[str, Any]

analysis instance-attribute

analysis: AnalysisDoc

author instance-attribute

author: str

calcs_reversed instance-attribute

calcs_reversed: list[Calculation]

custodian instance-attribute

custodian: list[CustodianDoc]

dir_name instance-attribute

dir_name: str

entry instance-attribute

entry: ComputedEntry

included_objects instance-attribute

included_objects: VaspObject

last_updated instance-attribute

last_updated: datetime

orig_inputs instance-attribute

orig_inputs: OrigInputs

output instance-attribute

output: OutputDoc

state instance-attribute

state: TaskState

structure instance-attribute

structure: Structure

tags instance-attribute

tags: list[str] | None

task_id instance-attribute

task_id: str

task_label instance-attribute

task_label: str

task_type instance-attribute

task_type: CalcType | TaskType

transformations instance-attribute

transformations: dict[str, Any]

vasp_objects instance-attribute

vasp_objects: dict[VaspObject, Any]