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"""Test Wannier90 wout format."""
import io
from ase.io import read
from ase.io.wannier90 import read_wout_all
wout = """
Lattice Vectors (Ang)
a_1 5.740000 0.000000 0.000000
a_2 0.000000 5.000000 0.000000
a_3 0.000000 0.000000 5.000000
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| H 1 0.43554 0.50000 0.50000 | 2.50000 2.50000 2.50000 |
| H 2 0.56446 0.50000 0.50000 | 3.24000 2.50000 2.50000 |
*----------------------------------------------------------------------------*
Final State
WF centre and spread 1 ( 2.870000, 2.500000, 2.500000 ) 0.85842654
Sum of centres and spreads ( 2.870000, 2.500000, 2.500000 ) 0.85842654
"""
def test_wout():
file = io.StringIO(wout)
hhx = read(file, format='wout')
assert ''.join(hhx.symbols) == 'HHX'
def test_wout_all():
"""Check reading of extra stuff."""
file = io.StringIO(wout)
result = read_wout_all(file)
assert result['spreads'][0] == 0.85842654
assert abs(result['centers'] -
result['atoms'].get_center_of_mass()).max() < 1e-5
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