Source code for

import numpy as np

[docs]def write_py(fileobj, images): """Write to ASE-compatible python script.""" fileobj.write('import numpy as np\n\n') fileobj.write('from ase import Atoms\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.array(%s),\n" " cell=np.array(\n%s),\n" " positions=np.array(\n%s)),\n" % ( image.get_chemical_formula(mode='reduce'), array_to_string(image.pbc, 0), array_to_string(image.cell), array_to_string(image.positions))) fileobj.write(']\n')
def array_to_string(array, indent=14): """Converts given numpy array to a string, which when printed will pass flake8 tests.""" text = np.array2string(array, separator=', ', suppress_small=False, formatter={'float': '{:.8f}'.format, 'bool': '{}'.format}) text = ' ' * indent + text.replace('\n', '\n' + ' ' * indent) return text