Source code for ase.io.cmdft

import numpy as np

from ase.atom import Atom
from ase.atoms import Atoms
from ase.units import Bohr


[docs]def read_cmdft(fileobj): lines = fileobj.readlines() del lines[0] finished = False s = Atoms() while not finished: w = lines.pop(0).split() if w[0].startswith('"'): position = Bohr * np.array([float(w[3]), float(w[4]), float(w[5])]) s.append(Atom(w[0].replace('"', ''), position)) else: finished = True yield s