httk.atomistic.models.bareprototype

The anonymous Wyckoff-only prototype family.

Submodules

• httk.atomistic.models.bareprototype.api
• httk.atomistic.models.bareprototype.backend
• httk.atomistic.models.bareprototype.bareprototype
• httk.atomistic.models.bareprototype.derived
• httk.atomistic.models.bareprototype.label
• httk.atomistic.models.bareprototype.label_string
• httk.atomistic.models.bareprototype.like
• httk.atomistic.models.bareprototype.projected
• httk.atomistic.models.bareprototype.recognized
• httk.atomistic.models.bareprototype.view
• httk.atomistic.models.bareprototype.view_base

Attributes

BarePrototypeLike

Classes

PrototypeOccupation	Store one Wyckoff orbit assigned to one anonymous species class.
BarePrototypeAPI	Common interface for anonymous standard-setting Wyckoff prototypes.
BarePrototypeBackend	Backend root for anonymous Wyckoff-only prototypes.
BarePrototype	Store only standard-setting Wyckoff occupations, without geometrical refinement.
BarePrototypeViewBase	Base class for views presenting prototype backends.

Package Contents

class httk.atomistic.models.bareprototype.PrototypeOccupation

Store one Wyckoff orbit assigned to one anonymous species class.

Unlike WyckoffOccupation, the class carries an anonymous class label ("A", "B", …) rather than a real Species, so it can represent an element-agnostic prototype.

Parameters:

• wyckoff – The Wyckoff letter in the standard setting.

• label – The anonymous species-class label.

wyckoff: str

label: str

class httk.atomistic.models.bareprototype.BarePrototypeAPI

Bases: abc.ABC

Common interface for anonymous standard-setting Wyckoff prototypes.

property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup

Abstractmethod:

Return the standard-setting space group.

property occupations: tuple[httk.atomistic.models.prototype.occupation.PrototypeOccupation, ...]

Abstractmethod:

Return canonical anonymous Wyckoff occupations.

multiplicities()

Return tabulated standard-setting multiplicities.

property nsites_conventional: int

Return the number of sites in the conventional cell.

property pearson_symbol: str

Return the Pearson symbol for the conventional cell.

property anonymous_formula: httk.atomistic.models.formula.formulatype_view.FormulatypeView

Return the reduced anonymous formula view.

property label: httk.atomistic.models.bareprototype.label.BarePrototypeLabel

Return the canonical Wyckoff label presentation.

property bare_prototype: Self

Return this bare prototype value.

class httk.atomistic.models.bareprototype.BarePrototypeBackend(backend, **hints)

Bases: httk.core.Backend[BarePrototypeBackend], httk.atomistic.models.bareprototype.api.BarePrototypeAPI

Backend root for anonymous Wyckoff-only prototypes.

backend_classes: ClassVar[list[type[httk.core.Backend[Any]]]]

class httk.atomistic.models.bareprototype.BarePrototype(spacegroup, occupations)

Bases: httk.atomistic.models.bareprototype.backend.BarePrototypeBackend

Store only standard-setting Wyckoff occupations, without geometrical refinement.

Parameters:

• spacegroup (httk.atomistic.symmetry.spacegroup.Spacegroup | int) – The standard-setting space group or its IT number.

• occupations (collections.abc.Sequence[httk.atomistic.models.prototype.occupation.PrototypeOccupation | tuple[str, str]]) – Occupied Wyckoff positions and their anonymous labels.

kind: ClassVar[str] = 'bare_prototype'

property spacegroup: httk.atomistic.symmetry.spacegroup.Spacegroup

Return the standard-setting space group.

property occupations: tuple[httk.atomistic.models.prototype.occupation.PrototypeOccupation, ...]

Return canonical anonymous Wyckoff occupations.

type httk.atomistic.models.bareprototype.BarePrototypeLike = httk.atomistic.models.bareprototype.backend.BarePrototypeBackend | httk.atomistic.models.bareprototype.view_base.BarePrototypeViewBase | httk.atomistic.models.bareprototype.bareprototype.BarePrototype | httk.atomistic.models.bareprototype.label.BarePrototypeLabel | str | httk.atomistic.models.prototype.backend.PrototypeBackend | httk.atomistic.models.prototype.view_base.PrototypeViewBase | httk.atomistic.models.protostructure.backend.ProtostructureBackend | httk.atomistic.models.protostructure.view_base.ProtostructureViewBase | httk.atomistic.models.bareprotostructure.backend.BareProtostructureBackend | httk.atomistic.models.bareprotostructure.view_base.BareProtostructureViewBase | httk.atomistic.models.structure.backend.StructureBackend | httk.atomistic.models.structure.view.StructureView | httk.atomistic.models.structuretype.backend.StructuretypeBackend | httk.atomistic.models.structuretype.view_base.StructuretypeViewBase

class httk.atomistic.models.bareprototype.BarePrototypeViewBase

Bases: httk.core.View[httk.atomistic.models.bareprototype.backend.BarePrototypeBackend]

Base class for views presenting prototype backends.