Beispiel #1
0
def serialize_atoms(atoms: ase.Atoms, description: str = "") -> str:
    """Serialize an ase.Atoms instance to a dictionary."""
    dct = {
        "description": description,
        "cell": atoms.cell,
        "arrays": atoms.arrays,
        "info": atoms.info,
        "constraints": atoms.constraints,
        "celldisp": atoms.get_celldisp(),
        "calculator": atoms.calc,
    }
    return ASEEncoder().encode(dct)