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