Atomsクラスインスタンス

atoms = Atoms([Atom('H')])
jacapo = Jacapo(atoms = atoms)
jacapo.get_atoms()
jacapo.set_atoms(atoms)

ASE.Atoms instance atoms is an ase.Atoms object that will be attached to this calculator.

atoms = Atoms([Atom('H')])
jacapo = Jacapo(atoms = atoms)

return the atoms attached to a calculator()

atoms = Atoms([Atom('H')])
jacapo = Jacapo(atoms = atoms)
jacapo.get_atoms()

attach an atoms to the calculator and update the ncfile

atoms = Atoms([Atom('H')])
jacapo = Jacapo()
jacapo.set_atoms(atoms)