File: cmdft.py

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import numpy as np

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


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