if ReportTest.GetNumberOfErrors() > 10: print "*** Too many errors - giving up! ***" break print_version(1) element = "Cu" latconst = ase.data.reference_states[ase.data.atomic_numbers[element]]['a'] atoms = FaceCenteredCubic(directions=[[1, 0, 0], [0, 1, 1], [0, 0, 1]], size=(9, 7, 5), symbol=element, debug=0, pbc=(0, 0, 0)) print "Symmetry:", atoms.get_pbc() atoms.set_calculator(EMT()) epot = atoms.get_potential_energy() nblist1 = NeighborList(latconst * 0.5 * (1 / sqrt(2) + 1), atoms, 0.0) nblist2 = NeighborCellLocator(latconst * 0.5 * (1 / sqrt(2) + 1), Atoms(atoms), 0.0) TestLists(nblist1, nblist2, "nearest-neigbor lists (free)") atoms = Atoms(atoms, pbc=(1, 1, 1)) print "Symmetry:", atoms.get_pbc() nblist1 = NeighborList(latconst * 0.5 * (1 / sqrt(2) + 1), atoms, 0.0) nblist2 = NeighborCellLocator(latconst * 0.5 * (1 / sqrt(2) + 1), Atoms(atoms), 0.0) TestLists(nblist1, nblist2, "nearest-neigbor lists (periodic)", 6)