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from __future__ import annotations
import math
import re
import numpy as np
import pytest
from numpy.testing import assert_array_equal
from pymatgen.util.num import make_symmetric_matrix_from_upper_tri, round_to_sigfigs
class TestRoundToSigfigs:
def test_round_to_sigfigs(self):
vals = [424.2425, 2.3425356, 0.000042535636653, 0.23, 2.468e6, 0, -1.392156]
rounded_vals = [
[400.0, 420.0, 424.0, 424.2, 424.24],
[2.0, 2.3, 2.34, 2.343, 2.3425],
[4e-5, 4.3e-5, 4.25e-5, 4.254e-5, 4.2536e-5],
[0.2, 0.23, 0.23, 0.23, 0.23],
[2e6, 2.5e6, 2.47e6, 2.468e6, 2.468e6],
[0, 0, 0, 0, 0],
[-1, -1.4, -1.39, -1.392, -1.3922],
]
for idx_val, val in enumerate(vals):
for idx_sig, sig in enumerate(range(1, 6)):
assert math.isclose(round_to_sigfigs(val, sig), rounded_vals[idx_val][idx_sig])
def test_exceptions(self):
with pytest.raises(ValueError, match="Number of significant figures must be positive"):
round_to_sigfigs(3.5, -2)
with pytest.raises(TypeError, match="Number of significant figures must be integer"):
round_to_sigfigs(3.5, 3.5)
class TestMakeSymmetricMatrixFromUpperTri:
def test_convert(self):
# Test regular array
val = [1, 2, 3, 4, 5, 6] # A_xx, A_yy, A_zz, A_xy, A_xz, A_yz
expected = np.array(
[
[1, 4, 5], # A_xx, A_xy, A_xz
[4, 2, 6], # A_xy, A_yy, A_yz
[5, 6, 3], # A_xz, A_yz, A_zz
]
)
result = make_symmetric_matrix_from_upper_tri(val)
assert isinstance(result, np.ndarray)
assert_array_equal(result, expected)
def test_invalid_val_length(self):
for length in [x for x in range(10) if x != 6]:
with pytest.raises(ValueError, match=re.escape(f"Expect val of length 6, got ({length},)")):
make_symmetric_matrix_from_upper_tri(range(length))
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