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import numpy as np
import pytest
from ase.outputs import Properties, all_outputs
@pytest.mark.parametrize('name', list(all_outputs))
def test_print_props(name):
print(all_outputs[name])
natoms = 7
@pytest.fixture()
def forceprop():
dct = dict(forces=np.zeros((natoms, 3)))
props = Properties(dct)
return props
def test_props(forceprop):
print(forceprop)
assert forceprop['forces'].shape == (natoms, 3)
assert forceprop['natoms'] == natoms
def test_props_set_twice(forceprop):
with pytest.raises(ValueError):
# Cannot set same thing twice.
# Programmatically we could allow that, but we would have to
# invalidate implicitly set quantities like natoms.
forceprop._setvalue('forces', np.zeros((natoms, 3)))
def test_props_set_consistent(forceprop):
forceprop._setvalue('stresses', np.zeros((natoms, 6)))
assert forceprop['stresses'].shape == (natoms, 6)
def test_props_set_inconsistent(forceprop):
# Setting stresses for particular number of atoms different from
# existing number of atoms must be an error:
with pytest.raises(ValueError):
forceprop._setvalue('stresses', np.zeros((natoms + 2, 6)))
@pytest.fixture()
def props():
return Properties({})
@pytest.mark.parametrize('val', [np.zeros(7), np.zeros((2, 3))])
def test_array_badvalue(props, val):
with pytest.raises(ValueError):
props._setvalue('stress', val)
@pytest.mark.parametrize('val', [5])
def test_array_badtype(props, val):
with pytest.raises(TypeError):
props._setvalue('stress', val)
@pytest.mark.parametrize(
'val', [np.arange(6).astype(float), np.arange(6), range(6)]
)
def test_array_good(props, val):
props._setvalue('stress', val)
assert props['stress'].shape == (6,)
assert props['stress'].dtype == float
@pytest.mark.parametrize('val', [np.zeros(3), range(3), np.zeros(1), 1j, None])
def test_float_badtype(props, val):
with pytest.raises(TypeError):
props._setvalue('energy', val)
@pytest.mark.parametrize('val', ['hello'])
def test_float_badvalue(props, val):
with pytest.raises(ValueError):
props._setvalue('energy', val)
@pytest.mark.parametrize('val', [4.0, 42, np.nan, '42.0'])
def test_float_good(props, val):
props._setvalue('energy', val)
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