def __init__(self, atoms: Atoms, oszicar: Oszicar, name: str=None, time: float=None): if name is None: self.name = str(self.atoms) else: self.name = name self.time = time self.atoms = atoms self.potential_energy = atoms.get_potential_energy() self.kinetic_energy = atoms.get_kinetic_energy() self.total_energy = atoms.get_total_energy() self.temperature = atoms.get_temperature() # self.magmom = atoms.get_magnetic_moment() self.elements = Counter(atoms.get_chemical_symbols()) self.set_area() self.set_oszicar(oszicar) n = len(atoms) if self.get('F'): self.F_n = self.F / n else: self.F_n = self.potential_energy / n