from py_box.ase import run_testRun from py_box.ase.set_calc import print_vasp_param, calc_dict, handle_restart testRun = False file_name_py = basename(__file__) file_name = file_name_py.replace('.py', '') file_traj = file_name + '.traj' file_out = file_name + '.out' mode = 'a' try: sys = Trajectory(file_traj, 'r')[-1] except (IOError, RuntimeError): print "Creating molecule from scratch" sys = molecule('H2') sys.set_cell(np.array([20, 21, 22])) sys.center() #sys *= (2, 3, 1) else: print "Importing trajectory file from: %s" % file_traj vasp_param = calc_dict['TiO2_step'] vasp_param['kpts'] = (1, 1, 1) calc = Vasp(**vasp_param) handle_restart(calc, sys) print_vasp_param(calc) sys.set_calculator(calc) del sys.constraints #print 'Constraints:' #print '\tc1: Freezing bottom two layers (z < 15.)'