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# fmt: off
import numpy as np
import pytest
from ase.build import molecule
from ase.calculators.emt import EMT
from ase.constraints import FixedLine, FixedPlane
from ase.optimize import BFGS
@pytest.fixture(params=[FixedLine, FixedPlane])
def fixture_test_class(request):
return request.param
@pytest.mark.parametrize(
'indices', [
0,
[0],
[0, 1],
np.array([0, 1], dtype=np.int64),
]
)
def test_valid_inputs_indices(fixture_test_class, indices):
_ = fixture_test_class(indices, [1, 0, 0])
@pytest.mark.parametrize(
'indices', [
[0, 1, 1],
[[0, 1], [0, 1]],
]
)
def test_invalid_inputs_indices(fixture_test_class, indices):
with pytest.raises(ValueError) as _:
_ = fixture_test_class(indices, [1, 0, 0])
@pytest.mark.parametrize('direction', [[0, 0, 1], (0, 0, 1)])
def test_valid_inputs_direction(fixture_test_class, direction):
_ = fixture_test_class(0, direction)
@pytest.mark.parametrize('direction', [[0, 1], None, "42"])
def test_invalid_inputs_direction(fixture_test_class, direction):
with pytest.raises(Exception) as _:
_ = FixedLine(0, direction)
def _check_simple_constraints(constraints, indices):
mol = molecule("butadiene")
mol.set_constraint(constraints)
assert len(mol.constraints) == 1
assert isinstance(constraints.dir, np.ndarray)
assert (np.asarray([1, 0, 0]) == constraints.dir).all()
mol.calc = EMT()
cold_positions = mol[indices].positions.copy()
opt = BFGS(mol)
opt.run(steps=5)
cnew_positions = mol[indices].positions.copy()
return cold_positions, cnew_positions
@pytest.mark.parametrize('indices', [0, [0], [0, 1]])
def test_repr_fixedline(fixture_test_class, indices):
repr(FixedLine(indices, [1, 0, 0])) == (
"<FixedLine: "
"{'indices': " + str(indices) + ", 'direction': [1. 0. 0.]}>"
)
@pytest.mark.parametrize(
'indices,expected', [
(0, 2),
([0], 2),
([0, 1], 4),
]
)
def test_removed_dof_fixedline(indices, expected):
mol = molecule("butadiene") # `get_removed_dof` requires an `Atoms` object
constraints = FixedLine(indices, direction=[1, 0, 0])
assert constraints.get_removed_dof(atoms=mol) == expected
@pytest.mark.optimize()
@pytest.mark.parametrize('indices', [[0], [0, 1]])
def test_constrained_optimization_fixedline(indices):
"""
A single int is not tested as that changes the call from Atoms.positions
to Atom.position
"""
constraints = FixedLine(indices, [1, 0, 0])
cold_positions, cnew_positions = _check_simple_constraints(
constraints, indices
)
assert np.max(np.abs(cnew_positions[:, 1:] - cold_positions[:, 1:])) < 1e-8
assert np.max(np.abs(cnew_positions[:, 0] - cold_positions[:, 0])) > 1e-8
@pytest.mark.parametrize('indices', [0, [0], [0, 1]])
def test_repr_fixedplane(fixture_test_class, indices):
repr(FixedPlane(indices, [1, 0, 0])) == (
"<FixedPlane: "
"{'indices': " + str(indices) + ", 'direction': [1. 0. 0.]}>"
)
@pytest.mark.parametrize(
'indices,expected', [
(0, 1),
([0], 1),
([0, 1], 2),
]
)
def test_removed_dof_fixedplane(indices, expected):
mol = molecule("butadiene") # `get_removed_dof` requires an `Atoms` object
constraints = FixedPlane(indices, direction=[1, 0, 0])
assert constraints.get_removed_dof(atoms=mol) == expected
@pytest.mark.optimize()
@pytest.mark.parametrize('indices', [[0], [0, 1]])
def test_constrained_optimization_fixedplane(indices):
"""
A single int is not tested as that changes the call from Atoms.positions
to Atom.position
"""
constraints = FixedPlane(indices, [1, 0, 0])
cold_positions, cnew_positions = _check_simple_constraints(
constraints, indices
)
assert np.max(np.abs(cnew_positions[:, 1:] - cold_positions[:, 1:])) > 1e-8
assert np.max(np.abs(cnew_positions[:, 0] - cold_positions[:, 0])) < 1e-8
|
