pymatgen.io.ase module¶

class AseAtomsAdaptor[source]¶

Bases: object

Adaptor serves as a bridge between ASE Atoms and pymatgen structure.

static get_atoms(structure)[source]¶

Returns ASE Atoms object from pymatgen structure.

Parameters:	structure – pymatgen.core.structure.Structure
Returns:	ASE Atoms object

static get_structure(atoms, cls=None)[source]¶

Returns pymatgen structure from ASE Atoms.

Parameters:	atoms – ASE Atoms object cls – The Structure class to instantiate (defaults to pymatgen structure)
Returns:	Equivalent pymatgen.core.structure.Structure