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"""Tests of functions in solver_funcs."""
import numpy as np
from symfc.utils.solver_funcs import (
fit,
get_batch_slice,
get_displacement_sparse_matrix,
)
def test_fit():
"""Test linear regression fit."""
X = np.array(
[
[1.0, 1.0, 1.0, 1.0],
[1.0, 2.0, 4.0, 8.0],
[1.0, 4.0, 16.0, 64.0],
[1.0, 6.0, 36.0, 216.0],
[1.0, 8.0, 64.0, 512.0],
[1.0, 10.0, 100.0, 1000.0],
]
)
y = np.array([14.1, 41.9, 179.2, 458.7, 931.0, 1642.6])
coefs = fit(X, y)
np.testing.assert_allclose(coefs, [3.18818393, 3.46030191, 6.13455974, 0.99131806])
def test_batch_slice():
"""Test get_batch_slice."""
begin, end = get_batch_slice(n_data=500, batch_size=50)
assert len(begin) == len(end) == 10
diff = np.array(end) - np.array(begin)
np.testing.assert_array_equal(diff, [50] * 10)
begin, end = get_batch_slice(n_data=1000, batch_size=36)
assert len(begin) == len(end) == 28
diff = np.array(end) - np.array(begin)
np.testing.assert_array_equal(diff[:-1], [36] * 27)
assert diff[-1] == 28
def test_sparse_matrix():
"""Test get_displacement_sparse_matrix."""
n_atom = 64
atoms = np.array([0, 0, 32, 32])
displacements = [
[0.01, 0.0, 0.02],
[0.0, 0.01, 0.0],
[0.01, 0.02, 0.0],
[0.0, 0.01, 0.0],
]
displacements = np.array(displacements)
mat = get_displacement_sparse_matrix(atoms, displacements, n_atom, tol=1e-15)
rows, cols = mat.nonzero()
assert list(rows) == [0, 0, 1, 2, 2, 3]
assert list(cols) == [0, 2, 1, 96, 97, 97]
assert list(mat.data) == [0.01, 0.02, 0.01, 0.01, 0.02, 0.01]
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