httk.atomistic.structure_primitive_view

A view presenting any structure backend as an spglib-like (lattice, positions, numbers) triple.

Classes

StructurePrimitiveView

A view presenting an underlying structure backend as a primitive triple.

Module Contents

class httk.atomistic.structure_primitive_view.StructurePrimitiveView(obj: httk.atomistic.structure_like.StructureLike, **hints: Any)

Bases: httk.atomistic.structure_view.StructureView, tuple

A view presenting an underlying structure backend as a primitive triple.

This view is a genuine (lattice, positions, numbers) tuple, built eagerly and immutable. Because the primitive representation carries only bare atomic numbers, every site’s species must be a single, unattached chemical element (see Species.is_single_element); otherwise a TypeError is raised.

unwrap() → Any

Return the most raw representation possible of this view, i.e., if it uses a backend with an internal representaion - or if it can (possibly lossly) convert itself into a more raw representation that still would be recognized as a <Something>Like type, that representation will be returned. If this is not possible, the instance itself is returned.