1from ase.neb import NEBTools 

2from ase.gui.images import Images 

3 

4 

5class CLICommand: 

6 """Analyze NEB trajectories by making band plots. 

7 

8 One file: 

9 

10 ase nebplot neb.traj 

11 

12 Multiple files: 

13 

14 ase nebplot neb1.traj neb2.traj 

15 

16 Specify output: 

17 

18 ase nebplot neb1.traj neb2.traj myfile.pdf 

19 """ 

20 

21 @staticmethod 

22 def add_arguments(parser): 

23 add = parser.add_argument 

24 add('filenames', nargs='+', 

25 help='one or more trajectory files to analyze') 

26 add('output', nargs='?', 

27 help='optional name of output file, default=nebplots.pdf') 

28 add('--nimages', dest='n_images', type=int, default=None, 

29 help='number of images per band, guessed if not supplied') 

30 add('--share-x', dest='constant_x', action='store_true', 

31 help='use a single x axis scale for all plots') 

32 add('--share-y', dest='constant_y', action='store_true', 

33 help='use a single y axis scale for all plots') 

34 

35 @staticmethod 

36 def run(args, parser): 

37 # Nothing will ever be stored in args.output; need to manually find 

38 # if its supplied by checking extensions. 

39 if args.filenames[-1].endswith('.pdf'): 

40 args.output = args.filenames.pop(-1) 

41 else: 

42 args.output = 'nebplots.pdf' 

43 

44 images = Images() 

45 images.read(args.filenames) 

46 nebtools = NEBTools(images=images) 

47 nebtools.plot_bands(constant_x=args.constant_x, 

48 constant_y=args.constant_y, 

49 nimages=args.n_images, 

50 label=args.output[:-4])