Source code for ase.io.py

import numpy as np


[docs]def write_py(fileobj, images): """Write to ASE-compatible python script.""" fileobj.write('from ase import Atoms\n\n') fileobj.write('import numpy as np\n\n') if hasattr(images, 'get_positions'): images = [images] fileobj.write('images = [\n') for image in images: fileobj.write(" Atoms(symbols='%s',\n" " pbc=np.%s,\n" " cell=np.array(\n %s,\n" " positions=np.array(\n %s),\n" % ( image.get_chemical_formula(mode='reduce'), repr(image.pbc), repr(np.asarray(image.cell))[6:], repr(image.positions)[6:])) fileobj.write(']')