File: test_extmath.py

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# Authors: Olivier Grisel <olivier.grisel@ensta.org>
#          Mathieu Blondel <mathieu@mblondel.org>
#          Denis Engemann <d.engemann@fz-juelich.de>
#
# License: BSD 3 clause

import numpy as np
from scipy import sparse
from scipy import linalg
from scipy import stats

from sklearn.utils.testing import assert_equal
from sklearn.utils.testing import assert_almost_equal
from sklearn.utils.testing import assert_array_equal
from sklearn.utils.testing import assert_array_almost_equal
from sklearn.utils.testing import assert_true
from sklearn.utils.testing import assert_false
from sklearn.utils.testing import assert_greater
from sklearn.utils.testing import assert_raises
from sklearn.utils.testing import assert_raise_message
from sklearn.utils.testing import skip_if_32bit
from sklearn.utils.testing import SkipTest
from sklearn.utils.fixes import np_version

from sklearn.utils.extmath import density
from sklearn.utils.extmath import logsumexp
from sklearn.utils.extmath import norm, squared_norm
from sklearn.utils.extmath import randomized_svd
from sklearn.utils.extmath import row_norms
from sklearn.utils.extmath import weighted_mode
from sklearn.utils.extmath import cartesian
from sklearn.utils.extmath import log_logistic
from sklearn.utils.extmath import fast_dot, _fast_dot
from sklearn.utils.extmath import svd_flip
from sklearn.utils.extmath import _incremental_mean_and_var
from sklearn.utils.extmath import _deterministic_vector_sign_flip
from sklearn.utils.extmath import softmax
from sklearn.utils.extmath import stable_cumsum
from sklearn.datasets.samples_generator import make_low_rank_matrix


def test_density():
    rng = np.random.RandomState(0)
    X = rng.randint(10, size=(10, 5))
    X[1, 2] = 0
    X[5, 3] = 0
    X_csr = sparse.csr_matrix(X)
    X_csc = sparse.csc_matrix(X)
    X_coo = sparse.coo_matrix(X)
    X_lil = sparse.lil_matrix(X)

    for X_ in (X_csr, X_csc, X_coo, X_lil):
        assert_equal(density(X_), density(X))


def test_uniform_weights():
    # with uniform weights, results should be identical to stats.mode
    rng = np.random.RandomState(0)
    x = rng.randint(10, size=(10, 5))
    weights = np.ones(x.shape)

    for axis in (None, 0, 1):
        mode, score = stats.mode(x, axis)
        mode2, score2 = weighted_mode(x, weights, axis)

        assert_true(np.all(mode == mode2))
        assert_true(np.all(score == score2))


def test_random_weights():
    # set this up so that each row should have a weighted mode of 6,
    # with a score that is easily reproduced
    mode_result = 6

    rng = np.random.RandomState(0)
    x = rng.randint(mode_result, size=(100, 10))
    w = rng.random_sample(x.shape)

    x[:, :5] = mode_result
    w[:, :5] += 1

    mode, score = weighted_mode(x, w, axis=1)

    assert_array_equal(mode, mode_result)
    assert_array_almost_equal(score.ravel(), w[:, :5].sum(1))


def test_logsumexp():
    # Try to add some smallish numbers in logspace
    x = np.array([1e-40] * 1000000)
    logx = np.log(x)
    assert_almost_equal(np.exp(logsumexp(logx)), x.sum())

    X = np.vstack([x, x])
    logX = np.vstack([logx, logx])
    assert_array_almost_equal(np.exp(logsumexp(logX, axis=0)), X.sum(axis=0))
    assert_array_almost_equal(np.exp(logsumexp(logX, axis=1)), X.sum(axis=1))


def test_randomized_svd_low_rank():
    # Check that extmath.randomized_svd is consistent with linalg.svd
    n_samples = 100
    n_features = 500
    rank = 5
    k = 10

    # generate a matrix X of approximate effective rank `rank` and no noise
    # component (very structured signal):
    X = make_low_rank_matrix(n_samples=n_samples, n_features=n_features,
                             effective_rank=rank, tail_strength=0.0,
                             random_state=0)
    assert_equal(X.shape, (n_samples, n_features))

    # compute the singular values of X using the slow exact method
    U, s, V = linalg.svd(X, full_matrices=False)

    for normalizer in ['auto', 'LU', 'QR']:  # 'none' would not be stable
        # compute the singular values of X using the fast approximate method
        Ua, sa, Va = \
            randomized_svd(X, k, power_iteration_normalizer=normalizer,
                           random_state=0)
        assert_equal(Ua.shape, (n_samples, k))
        assert_equal(sa.shape, (k,))
        assert_equal(Va.shape, (k, n_features))

        # ensure that the singular values of both methods are equal up to the
        # real rank of the matrix
        assert_almost_equal(s[:k], sa)

        # check the singular vectors too (while not checking the sign)
        assert_almost_equal(np.dot(U[:, :k], V[:k, :]), np.dot(Ua, Va))

        # check the sparse matrix representation
        X = sparse.csr_matrix(X)

        # compute the singular values of X using the fast approximate method
        Ua, sa, Va = \
            randomized_svd(X, k, power_iteration_normalizer=normalizer,
                           random_state=0)
        assert_almost_equal(s[:rank], sa[:rank])


def test_norm_squared_norm():
    X = np.random.RandomState(42).randn(50, 63)
    X *= 100        # check stability
    X += 200

    assert_almost_equal(np.linalg.norm(X.ravel()), norm(X))
    assert_almost_equal(norm(X) ** 2, squared_norm(X), decimal=6)
    assert_almost_equal(np.linalg.norm(X), np.sqrt(squared_norm(X)), decimal=6)


def test_row_norms():
    X = np.random.RandomState(42).randn(100, 100)
    for dtype in (np.float32, np.float64):
        if dtype is np.float32:
            precision = 4
        else:
            precision = 5

        X = X.astype(dtype)
        sq_norm = (X ** 2).sum(axis=1)

        assert_array_almost_equal(sq_norm, row_norms(X, squared=True),
                                  precision)
        assert_array_almost_equal(np.sqrt(sq_norm), row_norms(X), precision)

        Xcsr = sparse.csr_matrix(X, dtype=dtype)
        assert_array_almost_equal(sq_norm, row_norms(Xcsr, squared=True),
                                  precision)
        assert_array_almost_equal(np.sqrt(sq_norm), row_norms(Xcsr), precision)


def test_randomized_svd_low_rank_with_noise():
    # Check that extmath.randomized_svd can handle noisy matrices
    n_samples = 100
    n_features = 500
    rank = 5
    k = 10

    # generate a matrix X wity structure approximate rank `rank` and an
    # important noisy component
    X = make_low_rank_matrix(n_samples=n_samples, n_features=n_features,
                             effective_rank=rank, tail_strength=0.1,
                             random_state=0)
    assert_equal(X.shape, (n_samples, n_features))

    # compute the singular values of X using the slow exact method
    _, s, _ = linalg.svd(X, full_matrices=False)

    for normalizer in ['auto', 'none', 'LU', 'QR']:
        # compute the singular values of X using the fast approximate
        # method without the iterated power method
        _, sa, _ = randomized_svd(X, k, n_iter=0,
                                  power_iteration_normalizer=normalizer,
                                  random_state=0)

        # the approximation does not tolerate the noise:
        assert_greater(np.abs(s[:k] - sa).max(), 0.01)

        # compute the singular values of X using the fast approximate
        # method with iterated power method
        _, sap, _ = randomized_svd(X, k,
                                   power_iteration_normalizer=normalizer,
                                   random_state=0)

        # the iterated power method is helping getting rid of the noise:
        assert_almost_equal(s[:k], sap, decimal=3)


def test_randomized_svd_infinite_rank():
    # Check that extmath.randomized_svd can handle noisy matrices
    n_samples = 100
    n_features = 500
    rank = 5
    k = 10

    # let us try again without 'low_rank component': just regularly but slowly
    # decreasing singular values: the rank of the data matrix is infinite
    X = make_low_rank_matrix(n_samples=n_samples, n_features=n_features,
                             effective_rank=rank, tail_strength=1.0,
                             random_state=0)
    assert_equal(X.shape, (n_samples, n_features))

    # compute the singular values of X using the slow exact method
    _, s, _ = linalg.svd(X, full_matrices=False)
    for normalizer in ['auto', 'none', 'LU', 'QR']:
        # compute the singular values of X using the fast approximate method
        # without the iterated power method
        _, sa, _ = randomized_svd(X, k, n_iter=0,
                                  power_iteration_normalizer=normalizer)

        # the approximation does not tolerate the noise:
        assert_greater(np.abs(s[:k] - sa).max(), 0.1)

        # compute the singular values of X using the fast approximate method
        # with iterated power method
        _, sap, _ = randomized_svd(X, k, n_iter=5,
                                   power_iteration_normalizer=normalizer)

        # the iterated power method is still managing to get most of the
        # structure at the requested rank
        assert_almost_equal(s[:k], sap, decimal=3)


def test_randomized_svd_transpose_consistency():
    # Check that transposing the design matrix has limited impact
    n_samples = 100
    n_features = 500
    rank = 4
    k = 10

    X = make_low_rank_matrix(n_samples=n_samples, n_features=n_features,
                             effective_rank=rank, tail_strength=0.5,
                             random_state=0)
    assert_equal(X.shape, (n_samples, n_features))

    U1, s1, V1 = randomized_svd(X, k, n_iter=3, transpose=False,
                                random_state=0)
    U2, s2, V2 = randomized_svd(X, k, n_iter=3, transpose=True,
                                random_state=0)
    U3, s3, V3 = randomized_svd(X, k, n_iter=3, transpose='auto',
                                random_state=0)
    U4, s4, V4 = linalg.svd(X, full_matrices=False)

    assert_almost_equal(s1, s4[:k], decimal=3)
    assert_almost_equal(s2, s4[:k], decimal=3)
    assert_almost_equal(s3, s4[:k], decimal=3)

    assert_almost_equal(np.dot(U1, V1), np.dot(U4[:, :k], V4[:k, :]),
                        decimal=2)
    assert_almost_equal(np.dot(U2, V2), np.dot(U4[:, :k], V4[:k, :]),
                        decimal=2)

    # in this case 'auto' is equivalent to transpose
    assert_almost_equal(s2, s3)


def test_randomized_svd_power_iteration_normalizer():
    # randomized_svd with power_iteration_normalized='none' diverges for
    # large number of power iterations on this dataset
    rng = np.random.RandomState(42)
    X = make_low_rank_matrix(100, 500, effective_rank=50, random_state=rng)
    X += 3 * rng.randint(0, 2, size=X.shape)
    n_components = 50

    # Check that it diverges with many (non-normalized) power iterations
    U, s, V = randomized_svd(X, n_components, n_iter=2,
                             power_iteration_normalizer='none')
    A = X - U.dot(np.diag(s).dot(V))
    error_2 = linalg.norm(A, ord='fro')
    U, s, V = randomized_svd(X, n_components, n_iter=20,
                             power_iteration_normalizer='none')
    A = X - U.dot(np.diag(s).dot(V))
    error_20 = linalg.norm(A, ord='fro')
    assert_greater(np.abs(error_2 - error_20), 100)

    for normalizer in ['LU', 'QR', 'auto']:
        U, s, V = randomized_svd(X, n_components, n_iter=2,
                                 power_iteration_normalizer=normalizer,
                                 random_state=0)
        A = X - U.dot(np.diag(s).dot(V))
        error_2 = linalg.norm(A, ord='fro')

        for i in [5, 10, 50]:
            U, s, V = randomized_svd(X, n_components, n_iter=i,
                                     power_iteration_normalizer=normalizer,
                                     random_state=0)
            A = X - U.dot(np.diag(s).dot(V))
            error = linalg.norm(A, ord='fro')
            assert_greater(15, np.abs(error_2 - error))


def test_svd_flip():
    # Check that svd_flip works in both situations, and reconstructs input.
    rs = np.random.RandomState(1999)
    n_samples = 20
    n_features = 10
    X = rs.randn(n_samples, n_features)

    # Check matrix reconstruction
    U, S, V = linalg.svd(X, full_matrices=False)
    U1, V1 = svd_flip(U, V, u_based_decision=False)
    assert_almost_equal(np.dot(U1 * S, V1), X, decimal=6)

    # Check transposed matrix reconstruction
    XT = X.T
    U, S, V = linalg.svd(XT, full_matrices=False)
    U2, V2 = svd_flip(U, V, u_based_decision=True)
    assert_almost_equal(np.dot(U2 * S, V2), XT, decimal=6)

    # Check that different flip methods are equivalent under reconstruction
    U_flip1, V_flip1 = svd_flip(U, V, u_based_decision=True)
    assert_almost_equal(np.dot(U_flip1 * S, V_flip1), XT, decimal=6)
    U_flip2, V_flip2 = svd_flip(U, V, u_based_decision=False)
    assert_almost_equal(np.dot(U_flip2 * S, V_flip2), XT, decimal=6)


def test_randomized_svd_sign_flip():
    a = np.array([[2.0, 0.0], [0.0, 1.0]])
    u1, s1, v1 = randomized_svd(a, 2, flip_sign=True, random_state=41)
    for seed in range(10):
        u2, s2, v2 = randomized_svd(a, 2, flip_sign=True, random_state=seed)
        assert_almost_equal(u1, u2)
        assert_almost_equal(v1, v2)
        assert_almost_equal(np.dot(u2 * s2, v2), a)
        assert_almost_equal(np.dot(u2.T, u2), np.eye(2))
        assert_almost_equal(np.dot(v2.T, v2), np.eye(2))


def test_randomized_svd_sign_flip_with_transpose():
    # Check if the randomized_svd sign flipping is always done based on u
    # irrespective of transpose.
    # See https://github.com/scikit-learn/scikit-learn/issues/5608
    # for more details.
    def max_loading_is_positive(u, v):
        """
        returns bool tuple indicating if the values maximising np.abs
        are positive across all rows for u and across all columns for v.
        """
        u_based = (np.abs(u).max(axis=0) == u.max(axis=0)).all()
        v_based = (np.abs(v).max(axis=1) == v.max(axis=1)).all()
        return u_based, v_based

    mat = np.arange(10 * 8).reshape(10, -1)

    # Without transpose
    u_flipped, _, v_flipped = randomized_svd(mat, 3, flip_sign=True)
    u_based, v_based = max_loading_is_positive(u_flipped, v_flipped)
    assert_true(u_based)
    assert_false(v_based)

    # With transpose
    u_flipped_with_transpose, _, v_flipped_with_transpose = randomized_svd(
        mat, 3, flip_sign=True, transpose=True)
    u_based, v_based = max_loading_is_positive(
        u_flipped_with_transpose, v_flipped_with_transpose)
    assert_true(u_based)
    assert_false(v_based)


def test_cartesian():
    # Check if cartesian product delivers the right results

    axes = (np.array([1, 2, 3]), np.array([4, 5]), np.array([6, 7]))

    true_out = np.array([[1, 4, 6],
                         [1, 4, 7],
                         [1, 5, 6],
                         [1, 5, 7],
                         [2, 4, 6],
                         [2, 4, 7],
                         [2, 5, 6],
                         [2, 5, 7],
                         [3, 4, 6],
                         [3, 4, 7],
                         [3, 5, 6],
                         [3, 5, 7]])

    out = cartesian(axes)
    assert_array_equal(true_out, out)

    # check single axis
    x = np.arange(3)
    assert_array_equal(x[:, np.newaxis], cartesian((x,)))


def test_logistic_sigmoid():
    # Check correctness and robustness of logistic sigmoid implementation
    def naive_log_logistic(x):
        return np.log(1 / (1 + np.exp(-x)))

    x = np.linspace(-2, 2, 50)
    assert_array_almost_equal(log_logistic(x), naive_log_logistic(x))

    extreme_x = np.array([-100., 100.])
    assert_array_almost_equal(log_logistic(extreme_x), [-100, 0])


def test_fast_dot():
    # Check fast dot blas wrapper function
    if fast_dot is np.dot:
        return

    rng = np.random.RandomState(42)
    A = rng.random_sample([2, 10])
    B = rng.random_sample([2, 10])

    try:
        linalg.get_blas_funcs(['gemm'])[0]
        has_blas = True
    except (AttributeError, ValueError):
        has_blas = False

    if has_blas:
        # Test _fast_dot for invalid input.

        # Maltyped data.
        for dt1, dt2 in [['f8', 'f4'], ['i4', 'i4']]:
            assert_raises(ValueError, _fast_dot, A.astype(dt1),
                          B.astype(dt2).T)

        # Malformed data.

        # ndim == 0
        E = np.empty(0)
        assert_raises(ValueError, _fast_dot, E, E)

        # ndim == 1
        assert_raises(ValueError, _fast_dot, A, A[0])

        # ndim > 2
        assert_raises(ValueError, _fast_dot, A.T, np.array([A, A]))

        # min(shape) == 1
        assert_raises(ValueError, _fast_dot, A, A[0, :][None, :])

        # test for matrix mismatch error
        assert_raises(ValueError, _fast_dot, A, A)

    # Test cov-like use case + dtypes.
    for dtype in ['f8', 'f4']:
        A = A.astype(dtype)
        B = B.astype(dtype)

        #  col < row
        C = np.dot(A.T, A)
        C_ = fast_dot(A.T, A)
        assert_almost_equal(C, C_, decimal=5)

        C = np.dot(A.T, B)
        C_ = fast_dot(A.T, B)
        assert_almost_equal(C, C_, decimal=5)

        C = np.dot(A, B.T)
        C_ = fast_dot(A, B.T)
        assert_almost_equal(C, C_, decimal=5)

    # Test square matrix * rectangular use case.
    A = rng.random_sample([2, 2])
    for dtype in ['f8', 'f4']:
        A = A.astype(dtype)
        B = B.astype(dtype)

        C = np.dot(A, B)
        C_ = fast_dot(A, B)
        assert_almost_equal(C, C_, decimal=5)

        C = np.dot(A.T, B)
        C_ = fast_dot(A.T, B)
        assert_almost_equal(C, C_, decimal=5)

    if has_blas:
        for x in [np.array([[d] * 10] * 2) for d in [np.inf, np.nan]]:
            assert_raises(ValueError, _fast_dot, x, x.T)


def test_incremental_variance_update_formulas():
    # Test Youngs and Cramer incremental variance formulas.
    # Doggie data from http://www.mathsisfun.com/data/standard-deviation.html
    A = np.array([[600, 470, 170, 430, 300],
                  [600, 470, 170, 430, 300],
                  [600, 470, 170, 430, 300],
                  [600, 470, 170, 430, 300]]).T
    idx = 2
    X1 = A[:idx, :]
    X2 = A[idx:, :]

    old_means = X1.mean(axis=0)
    old_variances = X1.var(axis=0)
    old_sample_count = X1.shape[0]
    final_means, final_variances, final_count = \
        _incremental_mean_and_var(X2, old_means, old_variances,
                                  old_sample_count)
    assert_almost_equal(final_means, A.mean(axis=0), 6)
    assert_almost_equal(final_variances, A.var(axis=0), 6)
    assert_almost_equal(final_count, A.shape[0])


@skip_if_32bit
def test_incremental_variance_numerical_stability():
    # Test Youngs and Cramer incremental variance formulas.

    def np_var(A):
        return A.var(axis=0)

    # Naive one pass variance computation - not numerically stable
    # https://en.wikipedia.org/wiki/Algorithms_for_calculating_variance
    def one_pass_var(X):
        n = X.shape[0]
        exp_x2 = (X ** 2).sum(axis=0) / n
        expx_2 = (X.sum(axis=0) / n) ** 2
        return exp_x2 - expx_2

    # Two-pass algorithm, stable.
    # We use it as a benchmark. It is not an online algorithm
    # https://en.wikipedia.org/wiki/Algorithms_for_calculating_variance#Two-pass_algorithm
    def two_pass_var(X):
        mean = X.mean(axis=0)
        Y = X.copy()
        return np.mean((Y - mean)**2, axis=0)

    # Naive online implementation
    # https://en.wikipedia.org/wiki/Algorithms_for_calculating_variance#Online_algorithm
    # This works only for chunks for size 1
    def naive_mean_variance_update(x, last_mean, last_variance,
                                   last_sample_count):
        updated_sample_count = (last_sample_count + 1)
        samples_ratio = last_sample_count / float(updated_sample_count)
        updated_mean = x / updated_sample_count + last_mean * samples_ratio
        updated_variance = last_variance * samples_ratio + \
            (x - last_mean) * (x - updated_mean) / updated_sample_count
        return updated_mean, updated_variance, updated_sample_count

    # We want to show a case when one_pass_var has error > 1e-3 while
    # _batch_mean_variance_update has less.
    tol = 200
    n_features = 2
    n_samples = 10000
    x1 = np.array(1e8, dtype=np.float64)
    x2 = np.log(1e-5, dtype=np.float64)
    A0 = x1 * np.ones((n_samples // 2, n_features), dtype=np.float64)
    A1 = x2 * np.ones((n_samples // 2, n_features), dtype=np.float64)
    A = np.vstack((A0, A1))

    # Older versions of numpy have different precision
    # In some old version, np.var is not stable
    if np.abs(np_var(A) - two_pass_var(A)).max() < 1e-6:
        stable_var = np_var
    else:
        stable_var = two_pass_var

    # Naive one pass var: >tol (=1063)
    assert_greater(np.abs(stable_var(A) - one_pass_var(A)).max(), tol)

    # Starting point for online algorithms: after A0

    # Naive implementation: >tol (436)
    mean, var, n = A0[0, :], np.zeros(n_features), n_samples // 2
    for i in range(A1.shape[0]):
        mean, var, n = \
            naive_mean_variance_update(A1[i, :], mean, var, n)
    assert_equal(n, A.shape[0])
    # the mean is also slightly unstable
    assert_greater(np.abs(A.mean(axis=0) - mean).max(), 1e-6)
    assert_greater(np.abs(stable_var(A) - var).max(), tol)

    # Robust implementation: <tol (177)
    mean, var, n = A0[0, :], np.zeros(n_features), n_samples // 2
    for i in range(A1.shape[0]):
        mean, var, n = \
            _incremental_mean_and_var(A1[i, :].reshape((1, A1.shape[1])),
                                      mean, var, n)
    assert_equal(n, A.shape[0])
    assert_array_almost_equal(A.mean(axis=0), mean)
    assert_greater(tol, np.abs(stable_var(A) - var).max())


def test_incremental_variance_ddof():
    # Test that degrees of freedom parameter for calculations are correct.
    rng = np.random.RandomState(1999)
    X = rng.randn(50, 10)
    n_samples, n_features = X.shape
    for batch_size in [11, 20, 37]:
        steps = np.arange(0, X.shape[0], batch_size)
        if steps[-1] != X.shape[0]:
            steps = np.hstack([steps, n_samples])

        for i, j in zip(steps[:-1], steps[1:]):
            batch = X[i:j, :]
            if i == 0:
                incremental_means = batch.mean(axis=0)
                incremental_variances = batch.var(axis=0)
                # Assign this twice so that the test logic is consistent
                incremental_count = batch.shape[0]
                sample_count = batch.shape[0]
            else:
                result = _incremental_mean_and_var(
                    batch, incremental_means, incremental_variances,
                    sample_count)
                (incremental_means, incremental_variances,
                 incremental_count) = result
                sample_count += batch.shape[0]

            calculated_means = np.mean(X[:j], axis=0)
            calculated_variances = np.var(X[:j], axis=0)
            assert_almost_equal(incremental_means, calculated_means, 6)
            assert_almost_equal(incremental_variances,
                                calculated_variances, 6)
            assert_equal(incremental_count, sample_count)


def test_vector_sign_flip():
    # Testing that sign flip is working & largest value has positive sign
    data = np.random.RandomState(36).randn(5, 5)
    max_abs_rows = np.argmax(np.abs(data), axis=1)
    data_flipped = _deterministic_vector_sign_flip(data)
    max_rows = np.argmax(data_flipped, axis=1)
    assert_array_equal(max_abs_rows, max_rows)
    signs = np.sign(data[range(data.shape[0]), max_abs_rows])
    assert_array_equal(data, data_flipped * signs[:, np.newaxis])


def test_softmax():
    rng = np.random.RandomState(0)
    X = rng.randn(3, 5)
    exp_X = np.exp(X)
    sum_exp_X = np.sum(exp_X, axis=1).reshape((-1, 1))
    assert_array_almost_equal(softmax(X), exp_X / sum_exp_X)


def test_stable_cumsum():
    if np_version < (1, 9):
        raise SkipTest("Sum is as unstable as cumsum for numpy < 1.9")
    assert_array_equal(stable_cumsum([1, 2, 3]), np.cumsum([1, 2, 3]))
    r = np.random.RandomState(0).rand(100000)
    assert_raise_message(RuntimeError,
                         'cumsum was found to be unstable: its last element '
                         'does not correspond to sum',
                         stable_cumsum, r, rtol=0, atol=0)