httk.atomistic.integrations.pymatgen.view

Pymatgen Structure view for the httk.atomistic structure family.

Classes

PymatgenStructureView

Present a structure-like value as a pymatgen Structure.

Module Contents

class httk.atomistic.integrations.pymatgen.view.PymatgenStructureView(obj, **hints)

Bases: httk.atomistic.models.structure.view.StructureView, pymatgen.core.Structure

Present a structure-like value as a pymatgen Structure.

Charges, spins, partial occupancy, dummy labels, and structure charge are exported, with structure charge passed as an exact Fraction. Vacancy constituents created for occupancy shortfall are omitted because pymatgen represents the shortfall directly. Masses, labels on elements, attached species, assemblies, and declared chemical composition are rejected rather than discarded; unwrap() recovers the original value behind the backend.

Parameters:

• obj (httk.atomistic.models.structure.like.StructureLike) – A structure-like value to present as Structure.

• **hints (Any) – Backend-selection hints.

unwrap()

Return the original value represented by the underlying backend.

unview()

Return a base Structure copy preserving exported properties.

Returns:

A standalone pymatgen Structure object.

Return type:

pymatgen.core.Structure