Material

class ase2sprkkr.asr.core.material.Material(atoms, kvp, data)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.core.material.Material

Constructor

__init__(atoms, kvp, data)[source]

Construct material object.

Make make material instance. This objects bind together an atomic structure with its key-value-pairs and its raw data and closely mimics the structure of an ase.db.atomsrow instance.

Parameters:
  • atoms (ase.Atoms object) –

  • kvp (dict) – Key value pairs associated with atomic stucture.

  • data (dict) – Raw data associated with atomic structure-

get(key, default=None)[source]
toatoms()[source]