httk.atomistic.integrations.pymatgen.models¶

Pymatgen interoperability without importing the optional dependency.

Classes¶

`PymatgenStructureProtocol`	The three native attributes that identify a pymatgen structure.
`PymatgenStructure`	Import a pymatgen-compatible structure eagerly.

Module Contents¶

class httk.atomistic.integrations.pymatgen.models.PymatgenStructureProtocol[source]¶

Bases: Protocol

The three native attributes that identify a pymatgen structure.

lattice supplies the cell and periodicity, frac_coords supplies the reduced coordinates, and species_and_occu supplies one per-site composition mapping. This small surface is disjoint from ASE Atoms and httk structure objects while allowing pymatgen-compatible duck-typed inputs without importing pymatgen.

lattice: Any[source]¶

frac_coords: Any[source]¶

species_and_occu: Any[source]¶

class httk.atomistic.integrations.pymatgen.models.PymatgenStructure(obj, **hints)[source]¶

Bases: httk.atomistic.models.structure.backend.StructureBackend

Import a pymatgen-compatible structure eagerly.

Pymatgen properties, site labels, and site properties other than magmom are intentionally discarded because they have no exact httk structure-family counterpart. Pymatgen DummySpecies values with the default zero oxidation state are imported with an unstated charge because pymatgen cannot distinguish that default from an explicitly supplied zero; nonzero dummy oxidation states remain exact charges.

Partial occupancy and its exact Fraction values are retained. An occupancy shortfall becomes an explicit vacancy constituent, which views omit when exporting to pymatgen. The original object remains available through unwrap().

Parameters: