def atoms_no_pbc(): ref_atoms = Icosahedron('Ag', 2, 3.82975) ref_atoms.calc = EMT() atoms = ref_atoms.copy() atoms.calc = EMT() atoms.rattle(stdev=0.1, seed=7) e_unopt = atoms.get_potential_energy() assert e_unopt > 7 # it's 7.318 as of writing this test return atoms, ref_atoms