Chimie Théorique » QMX

from math import pi, cos, sin, sqrt, acos

import numpy as np

from ase.atom import Atom

from ase.atoms import Atoms

from ase.parallel import paropen

from ase.units import Bohr

def read_I_info(fileobj, index=-1):

    if isinstance(fileobj, str):

        fileobj = open(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

    return s