def read_trajectory(self, traj_dir='./', xml_file='vasprun.xml', npz_pbc_file='trajectory_pbc.npz', npz_file='trajectory_nopbc.npz'): if os.path.isfile(traj_dir + npz_pbc_file): traj = Trajectory(filename=traj_dir + npz_pbc_file) else: p = IterativeVasprunParser(traj_dir + xml_file) traj = p.get_all_trajectories() traj.save(traj_dir + npz_pbc_file) # we do NOT unwrap the PBCs return traj
def read_trajectory( dir = './', xml_file ='vasprun.xml', npz_pbc_file = 'trajectory_pbc.npz', npz_file = 'trajectory_nopbc.npz', POSCAR_file = '' ): if os.path.isfile(dir + npz_file): traj = Trajectory(filename = dir +npz_file) else: p = IterativeVasprunParser(dir + xml_file) traj = p.get_all_trajectories() traj.save(dir + npz_pbc_file) if POSCAR_file != '': poscar = PoscarParser(dir + POSCAR_file) pos = poscar.get_positions( coordinates = 'direct' ) print "Unwrapping using given initial pos" traj.unwrap_pbc( init_pos = pos) else: traj.unwrap_pbc() traj.save(dir + npz_file) return traj
def norm(v): return np.sqrt(np.dot(v, v)) ############################################################################# # (1) Extract data wdir = './' basename = os.path.splitext(os.path.basename(sys.argv[0]))[0] fig_filename = wdir + basename + '.pdf' xml = wdir + 'vasprun.xml' npz = wdir + 'trajectory_pbc.npz' if os.path.isfile(npz): traj = Trajectory(filename=npz) else: p = IterativeVasprunParser(xml) traj = p.get_all_trajectories() traj.save(npz) fac = 8 * 2 * np.pi nsteps = traj.length natoms = traj.num_atoms lambda_x = np.zeros((nsteps)) lambda_y = np.zeros((nsteps)) lambda_z = np.zeros((nsteps)) ### <!-- Test begin --> from oppvasp.vasp.parsers import PoscarParser