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vasp

Type hints for quacc.schemas.vasp.

BaderSchema

Bases: TypedDict

Type hint associated with quacc.schemas.vasp._bader_runner.

atomic_volume instance-attribute 

atomic_volume: float

bader_version instance-attribute 

bader_version: float

min_dist instance-attribute 

min_dist: list[float]

partial_charges instance-attribute 

partial_charges: list[float]

spin_moments instance-attribute 

spin_moments: list[float]

CM5Schema

Bases: TypedDict

Type hint used in DDECSchema

partial_charges instance-attribute 

partial_charges: list[float]

ChargemolSchema

Bases: TypedDict

Type hint associated with quacc.schemas.vasp._chargemol_runner`

cm5 instance-attribute 

cm5: CM5Schema

ddec instance-attribute 

ddec: DDECSchema

DDECSchema

Bases: TypedDict

Type hint associated with quacc.schemas.vasp._ddec_runner.

bond_order_dict instance-attribute 

bond_order_dict: dict

bond_order_sums instance-attribute 

bond_order_sums: list[float]

dipoles instance-attribute 

dipoles: list[float]

partial_charges instance-attribute 

partial_charges: list[float]

rcubed_moments instance-attribute 

rcubed_moments: list[float]

rfourth_moments instance-attribute 

rfourth_moments: list[float]

rsquared_moments instance-attribute 

rsquared_moments: list[float]

spin_moments instance-attribute 

spin_moments: list[float]

MPGGARelaxFlowSchema

Bases: VaspSchema

Type hint associated with the MP GGA relaxation flows.

relax1 instance-attribute 

relax1: VaspSchema

relax2 instance-attribute 

relax2: VaspSchema

static instance-attribute 

static: VaspSchema

MPMetaGGARelaxFlowSchema

Bases: MPGGARelaxFlowSchema

Type hint associated with the MP meta-GGA relaxation flows.

prerelax instance-attribute 

prerelax: VaspSchema

QMOFRelaxSchema

Bases: VaspSchema

Type hint associated with the QMOF relaxation jobs.

double_relax instance-attribute 

double_relax: VaspSchema

position_relax_lowacc instance-attribute 

position_relax_lowacc: VaspSchema

prerelax_lowacc instance-attribute 

prerelax_lowacc: VaspSchema | None

volume_relax_lowacc instance-attribute 

volume_relax_lowacc: VaspSchema | None

VaspASEOptSchema

Bases: VaspSchema, OptSchema

Type hint associated with VASP relaxations run via ASE

VaspSchema

Bases: RunSchema, TaskDoc

Type hint associated with quacc.schemas.vasp.vasp_summarize_run

bader instance-attribute 

bader: BaderSchema

chargemol instance-attribute 

chargemol: ChargemolSchema

steps instance-attribute 

steps: dict[int, TaskDoc]