pymatgen.io.ase module¶
This module provides conversion between the Atomic Simulation Environment Atoms object and pymatgen Structure objects.
-
class
AseAtomsAdaptor
[source]¶ Bases:
object
Adaptor serves as a bridge between ASE Atoms and pymatgen objects.
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static
get_atoms
(structure, **kwargs)[source]¶ Returns ASE Atoms object from pymatgen structure or molecule.
- Parameters
structure – pymatgen.core.structure.Structure or pymatgen.core.structure.Molecule
**kwargs – other keyword args to pass into the ASE Atoms constructor
- Returns
ASE Atoms object
-
static