Chimie Théorique » QMX

import os

from ase import Atoms

from ase.io import read, write

from ase.calculators import Exciting

from ase.units import Bohr, Hartree

from ase.test import NotAvailable

try:

    import lxml

except ImportError:

    raise NotAvailable('This test need lxml module.')

a = Atoms('N3O',

          [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)],

          pbc=True)

raise NotAvailable('Problem with lxml module.')

write('geo.exi', a)

b = read('geo.exi')

print a

print a.get_positions()

print b

print b.get_positions()

calculator = Exciting(dir='excitingtestfiles',

                      kpts=(4, 4, 3),

                      maxscl=3,

                      #bin='/fshome/chm/git/exciting/bin/excitingser'

                      )