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 ncfile used for output

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)

if the ncfile attached to the calculator is changing, the old file will be copied to the new file if it doesn not exist so that all the calculator details are preserved. Otherwise, the

if the ncfile does not exist, it will get initialized.

the text file will have the same basename as the ncfile, but with a .txt extension.