def run(args): from ase.gui.images import Images from ase.atoms import Atoms images = Images() if args.filenames: images.read(args.filenames, args.image_number) else: images.initialize([Atoms()]) if args.interpolate: images.interpolate(args.interpolate) if args.repeat != '1': r = args.repeat.split(',') if len(r) == 1: r = 3 * r images.repeat_images([int(c) for c in r]) if args.radii_scale: images.scale_radii(args.radii_scale) if args.output is not None: warnings.warn('You should be using "ase convert ..." instead!') images.write(args.output, rotations=args.rotations) args.terminal = True if args.terminal: if args.graph is not None: data = images.graph(args.graph) for line in data.T: for x in line: print(x, end=' ') print() else: import os from ase.gui.gui import GUI backend = os.environ.get('MPLBACKEND', '') if backend == 'module://ipykernel.pylab.backend_inline': # Jupyter should not steal our windows del os.environ['MPLBACKEND'] gui = GUI(images, args.rotations, args.bonds, args.graph) gui.run()
def run(args): from ase.gui.images import Images from ase.atoms import Atoms images = Images() if args.filenames: images.read(args.filenames, args.image_number) else: images.initialize([Atoms()]) if args.interpolate: images.interpolate(args.interpolate) if args.repeat != '1': r = args.repeat.split(',') if len(r) == 1: r = 3 * r images.repeat_images([int(c) for c in r]) if args.radii_scale: images.scale_radii(args.radii_scale) if args.output is not None: warnings.warn('You should be using "ase convert ..." instead!') images.write(args.output, rotations=args.rotations) args.terminal = True if args.terminal: if args.graph is not None: data = images.graph(args.graph) for line in data.T: for x in line: print(x, end=' ') print() else: from ase.gui.gui import GUI gui = GUI(images, args.rotations, args.bonds, args.graph) gui.run()