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from io import StringIO
import numpy as np
import pytest
from ase.io.siesta import read_struct_out, read_fdf
sample_struct_out = """\
3.0 0.0 0.0
-1.5 4.0 0.0
0.0 0.0 5.0
2
1 45 0.0 0.0 0.0
1 46 0.3 0.4 0.5
"""
def test_read_struct_out():
atoms = read_struct_out(StringIO(sample_struct_out))
assert all(atoms.numbers == [45, 46])
assert atoms.get_scaled_positions() == pytest.approx(
np.array([[0., 0., 0.], [.3, .4, .5]]))
assert atoms.cell[:] == pytest.approx(np.array([[3.0, 0.0, 0.0],
[-1.5, 4.0, 0.0],
[0.0, 0.0, 5.0]]))
assert all(atoms.pbc)
sample_fdf = """\
potatoes 5
COFFEE 6.5
%block spam
1 2.5 hello
%endblock spam
"""
def test_read_fdf():
dct = read_fdf(StringIO(sample_fdf))
# This is a "raw" parser, no type conversion is done.
ref = dict(potatoes=['5'],
coffee=['6.5'],
spam=[['1', '2.5', 'hello']])
assert dct == ref
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