AssertionError
self = <tests_and_analysis.test.euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes object at 0x000001AAD828A9B0>
fc_kwargs = {'path': 'D:\\a\\Euphonic\\Euphonic\\tests_and_analysis\\test\\data\\phonopy_files\\NaCl', 'summary_name': 'phonopy_nacl.yaml'}
material = 'NaCl'
all_args = [array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0.... ,  0.5     ],
       [ 1.75    ,  0.5     ,  2.5     ]]), {'asr': 'reciprocal', 'reduce_qpts': False, 'use_c': False}]
expected_qpoint_phonon_modes_file = 'NaCl_reciprocal_qpoint_phonon_modes.json'
reduce_qpts = False, n_threads = 0

    @pytest.mark.phonopy_reader
    @pytest.mark.parametrize(
        'fc_kwargs, material, all_args, expected_qpoint_phonon_modes_file',
        [({'path': get_phonopy_path('NaCl'),
           'summary_name': 'phonopy_nacl.yaml'},
          'NaCl',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'NaCl_reciprocal_qpoint_phonon_modes.json'),
         ({'path': get_phonopy_path('CaHgO2'),
           'summary_name': 'mp-7041-20180417.yaml'},
          'CaHgO2',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'CaHgO2_reciprocal_qpoint_phonon_modes.json')])
    @pytest.mark.parametrize(
        'reduce_qpts, n_threads',
        [(False, 0), (True, 0), (True, 1), (True, 2)])
    def test_calculate_qpoint_phonon_modes_from_phonopy(
            self, fc_kwargs, material, all_args,
            expected_qpoint_phonon_modes_file, reduce_qpts, n_threads):
        fc = ForceConstants.from_phonopy(**fc_kwargs)
>       self.calculate_and_check_qpoint_phonon_modes(
            fc, material, all_args, expected_qpoint_phonon_modes_file,
            reduce_qpts, n_threads)

tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:100: in calculate_and_check_qpoint_phonon_modes
    check_qpt_ph_modes(qpoint_phonon_modes,
tests_and_analysis\test\euphonic_test\test_qpoint_phonon_modes.py:135: in check_qpt_ph_modes
    check_frequencies_at_qpts(
tests_and_analysis\test\utils.py:108: in check_frequencies_at_qpts
    check_mode_values_at_qpts(
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

qpts = array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0.5...[ 0.6     ,  0.      ,  0.2     ],
       [ 2.      ,  2.      ,  0.5     ],
       [ 1.75    ,  0.5     ,  2.5     ]])
values = array([[-1.70326077, -1.30887859, -1.13733528,  9.9764666 ,  9.97796055,
         9.98104103,  9.98703386, 10.72126782...6568, 19.2705943 , 19.61966436, 21.13014723, 21.81223186,
        22.60168321, 24.11325099, 25.03546098, 25.34212861]])
expected_values = array([[-1.18181071e-05, -5.77236107e-07,  1.22073354e-01,
         9.98104103e+00,  9.98104103e+00,  9.98104103e+00,
...         1.96649815e+01,  1.96733585e+01,  2.53424813e+01,
         2.53424813e+01,  2.53451626e+01,  2.53495615e+01]])
atol = 0.01, rtol = 1e-07, gamma_atol = 0.55, gamma_operator = <ufunc 'less'>
gamma_idx_limit = 3

    def check_mode_values_at_qpts(qpts, values, expected_values, atol, rtol,
                                  gamma_atol=None, gamma_operator=np.less,
                                  gamma_idx_limit=None):
        """
        Utility function for comparing difficult to test values (e.g.
        frequencies, structure factors) which are often unstable at the
        gamma point
    
        Parameters
        ----------
        qpts : (n_qpts, 3) float ndarray
            Q-points at which values have been calculated
        values : (n_qpts, Any) float ndarray
            Values to test
        expected_values : (n_qpts, Any) float ndarray
            What the values should be
        atol : float
            Absolute tolerance (is passed to npt.assert_allclose)
        rtol : float
            Relative tolerance (is passed to npt.assert_allclose)
        gamma_atol : float, optional default None
            Absolute tolerance to test gamma point acoustic mode values
            against
        gamma_operator : numpy.ufunc, optional, default numpy.less
            The function to compare the test values and expected values at
            the gamma point. Should be numpy.less or numpy.greater
        gamma_idx_limit : int, optional default 1
            Required if gamma_atol is set. Describes which gamma-point values
            to test with gamma_atol e.g. gamma_idx_limit = 3 will test the
            first 3 values (i.e. the acoustic modes) at each gamma qpoint
        """
        values_to_test = np.ones(values.shape, dtype=bool)
    
        if gamma_atol:
            gamma_points = (np.sum(np.absolute(qpts - np.rint(qpts)), axis=-1)
                            < 1e-10)
            values_to_test[gamma_points, :gamma_idx_limit] = False
            # Don't use the gamma_atol method where values == 0 e.g. structure
            # factors at q=[0., 0., 0.] should be 0. so would fail if testing
            # that they are more than gamma_atol
            values_to_test[np.where(values == 0.)] = True
>           assert np.all(gamma_operator(
                np.absolute(values[~values_to_test]),
                gamma_atol))
E           AssertionError

tests_and_analysis\test\utils.py:161: AssertionError

AssertionError
self = <tests_and_analysis.test.euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes object at 0x000001AAD8288A60>
fc_kwargs = {'path': 'D:\\a\\Euphonic\\Euphonic\\tests_and_analysis\\test\\data\\phonopy_files\\NaCl', 'summary_name': 'phonopy_nacl.yaml'}
material = 'NaCl'
all_args = [array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0....  ,  0.5     ],
       [ 1.75    ,  0.5     ,  2.5     ]]), {'asr': 'reciprocal', 'reduce_qpts': True, 'use_c': False}]
expected_qpoint_phonon_modes_file = 'NaCl_reciprocal_qpoint_phonon_modes.json'
reduce_qpts = True, n_threads = 0

    @pytest.mark.phonopy_reader
    @pytest.mark.parametrize(
        'fc_kwargs, material, all_args, expected_qpoint_phonon_modes_file',
        [({'path': get_phonopy_path('NaCl'),
           'summary_name': 'phonopy_nacl.yaml'},
          'NaCl',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'NaCl_reciprocal_qpoint_phonon_modes.json'),
         ({'path': get_phonopy_path('CaHgO2'),
           'summary_name': 'mp-7041-20180417.yaml'},
          'CaHgO2',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'CaHgO2_reciprocal_qpoint_phonon_modes.json')])
    @pytest.mark.parametrize(
        'reduce_qpts, n_threads',
        [(False, 0), (True, 0), (True, 1), (True, 2)])
    def test_calculate_qpoint_phonon_modes_from_phonopy(
            self, fc_kwargs, material, all_args,
            expected_qpoint_phonon_modes_file, reduce_qpts, n_threads):
        fc = ForceConstants.from_phonopy(**fc_kwargs)
>       self.calculate_and_check_qpoint_phonon_modes(
            fc, material, all_args, expected_qpoint_phonon_modes_file,
            reduce_qpts, n_threads)

tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:100: in calculate_and_check_qpoint_phonon_modes
    check_qpt_ph_modes(qpoint_phonon_modes,
tests_and_analysis\test\euphonic_test\test_qpoint_phonon_modes.py:135: in check_qpt_ph_modes
    check_frequencies_at_qpts(
tests_and_analysis\test\utils.py:108: in check_frequencies_at_qpts
    check_mode_values_at_qpts(
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

qpts = array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0.5...[ 0.6     ,  0.      ,  0.2     ],
       [ 2.      ,  2.      ,  0.5     ],
       [ 1.75    ,  0.5     ,  2.5     ]])
values = array([[-1.70326077, -1.30887859, -1.13733528,  9.9764666 ,  9.97796055,
         9.98104103,  9.98703386, 10.72126782...6568, 19.2705943 , 19.61966436, 21.13014723, 21.81223186,
        22.60168321, 24.11325099, 25.03546098, 25.34212861]])
expected_values = array([[-1.18181071e-05, -5.77236107e-07,  1.22073354e-01,
         9.98104103e+00,  9.98104103e+00,  9.98104103e+00,
...         1.96649815e+01,  1.96733585e+01,  2.53424813e+01,
         2.53424813e+01,  2.53451626e+01,  2.53495615e+01]])
atol = 0.01, rtol = 1e-07, gamma_atol = 0.55, gamma_operator = <ufunc 'less'>
gamma_idx_limit = 3

    def check_mode_values_at_qpts(qpts, values, expected_values, atol, rtol,
                                  gamma_atol=None, gamma_operator=np.less,
                                  gamma_idx_limit=None):
        """
        Utility function for comparing difficult to test values (e.g.
        frequencies, structure factors) which are often unstable at the
        gamma point
    
        Parameters
        ----------
        qpts : (n_qpts, 3) float ndarray
            Q-points at which values have been calculated
        values : (n_qpts, Any) float ndarray
            Values to test
        expected_values : (n_qpts, Any) float ndarray
            What the values should be
        atol : float
            Absolute tolerance (is passed to npt.assert_allclose)
        rtol : float
            Relative tolerance (is passed to npt.assert_allclose)
        gamma_atol : float, optional default None
            Absolute tolerance to test gamma point acoustic mode values
            against
        gamma_operator : numpy.ufunc, optional, default numpy.less
            The function to compare the test values and expected values at
            the gamma point. Should be numpy.less or numpy.greater
        gamma_idx_limit : int, optional default 1
            Required if gamma_atol is set. Describes which gamma-point values
            to test with gamma_atol e.g. gamma_idx_limit = 3 will test the
            first 3 values (i.e. the acoustic modes) at each gamma qpoint
        """
        values_to_test = np.ones(values.shape, dtype=bool)
    
        if gamma_atol:
            gamma_points = (np.sum(np.absolute(qpts - np.rint(qpts)), axis=-1)
                            < 1e-10)
            values_to_test[gamma_points, :gamma_idx_limit] = False
            # Don't use the gamma_atol method where values == 0 e.g. structure
            # factors at q=[0., 0., 0.] should be 0. so would fail if testing
            # that they are more than gamma_atol
            values_to_test[np.where(values == 0.)] = True
>           assert np.all(gamma_operator(
                np.absolute(values[~values_to_test]),
                gamma_atol))
E           AssertionError

tests_and_analysis\test\utils.py:161: AssertionError

AssertionError
self = <tests_and_analysis.test.euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes object at 0x000001AAD828A8C0>
fc_kwargs = {'path': 'D:\\a\\Euphonic\\Euphonic\\tests_and_analysis\\test\\data\\phonopy_files\\NaCl', 'summary_name': 'phonopy_nacl.yaml'}
material = 'NaCl'
all_args = [array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0....
       [ 1.75    ,  0.5     ,  2.5     ]]), {'asr': 'reciprocal', 'n_threads': 1, 'reduce_qpts': True, 'use_c': True}]
expected_qpoint_phonon_modes_file = 'NaCl_reciprocal_qpoint_phonon_modes.json'
reduce_qpts = True, n_threads = 1

    @pytest.mark.phonopy_reader
    @pytest.mark.parametrize(
        'fc_kwargs, material, all_args, expected_qpoint_phonon_modes_file',
        [({'path': get_phonopy_path('NaCl'),
           'summary_name': 'phonopy_nacl.yaml'},
          'NaCl',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'NaCl_reciprocal_qpoint_phonon_modes.json'),
         ({'path': get_phonopy_path('CaHgO2'),
           'summary_name': 'mp-7041-20180417.yaml'},
          'CaHgO2',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'CaHgO2_reciprocal_qpoint_phonon_modes.json')])
    @pytest.mark.parametrize(
        'reduce_qpts, n_threads',
        [(False, 0), (True, 0), (True, 1), (True, 2)])
    def test_calculate_qpoint_phonon_modes_from_phonopy(
            self, fc_kwargs, material, all_args,
            expected_qpoint_phonon_modes_file, reduce_qpts, n_threads):
        fc = ForceConstants.from_phonopy(**fc_kwargs)
>       self.calculate_and_check_qpoint_phonon_modes(
            fc, material, all_args, expected_qpoint_phonon_modes_file,
            reduce_qpts, n_threads)

tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:100: in calculate_and_check_qpoint_phonon_modes
    check_qpt_ph_modes(qpoint_phonon_modes,
tests_and_analysis\test\euphonic_test\test_qpoint_phonon_modes.py:135: in check_qpt_ph_modes
    check_frequencies_at_qpts(
tests_and_analysis\test\utils.py:108: in check_frequencies_at_qpts
    check_mode_values_at_qpts(
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

qpts = array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0.5...[ 0.6     ,  0.      ,  0.2     ],
       [ 2.      ,  2.      ,  0.5     ],
       [ 1.75    ,  0.5     ,  2.5     ]])
values = array([[-1.30887681, -1.29880803, -0.52575934,  9.86606231,  9.97646833,
         9.98103906,  9.98104103, 10.30824928...5889, 19.41189784, 19.65280273, 19.65506572, 19.65697321,
        25.34067378, 25.34182014, 25.34259372, 25.34416257]])
expected_values = array([[-1.18181071e-05, -5.77236107e-07,  1.22073354e-01,
         9.98104103e+00,  9.98104103e+00,  9.98104103e+00,
...         1.96649815e+01,  1.96733585e+01,  2.53424813e+01,
         2.53424813e+01,  2.53451626e+01,  2.53495615e+01]])
atol = 0.01, rtol = 1e-07, gamma_atol = 0.55, gamma_operator = <ufunc 'less'>
gamma_idx_limit = 3

    def check_mode_values_at_qpts(qpts, values, expected_values, atol, rtol,
                                  gamma_atol=None, gamma_operator=np.less,
                                  gamma_idx_limit=None):
        """
        Utility function for comparing difficult to test values (e.g.
        frequencies, structure factors) which are often unstable at the
        gamma point
    
        Parameters
        ----------
        qpts : (n_qpts, 3) float ndarray
            Q-points at which values have been calculated
        values : (n_qpts, Any) float ndarray
            Values to test
        expected_values : (n_qpts, Any) float ndarray
            What the values should be
        atol : float
            Absolute tolerance (is passed to npt.assert_allclose)
        rtol : float
            Relative tolerance (is passed to npt.assert_allclose)
        gamma_atol : float, optional default None
            Absolute tolerance to test gamma point acoustic mode values
            against
        gamma_operator : numpy.ufunc, optional, default numpy.less
            The function to compare the test values and expected values at
            the gamma point. Should be numpy.less or numpy.greater
        gamma_idx_limit : int, optional default 1
            Required if gamma_atol is set. Describes which gamma-point values
            to test with gamma_atol e.g. gamma_idx_limit = 3 will test the
            first 3 values (i.e. the acoustic modes) at each gamma qpoint
        """
        values_to_test = np.ones(values.shape, dtype=bool)
    
        if gamma_atol:
            gamma_points = (np.sum(np.absolute(qpts - np.rint(qpts)), axis=-1)
                            < 1e-10)
            values_to_test[gamma_points, :gamma_idx_limit] = False
            # Don't use the gamma_atol method where values == 0 e.g. structure
            # factors at q=[0., 0., 0.] should be 0. so would fail if testing
            # that they are more than gamma_atol
            values_to_test[np.where(values == 0.)] = True
>           assert np.all(gamma_operator(
                np.absolute(values[~values_to_test]),
                gamma_atol))
E           AssertionError

tests_and_analysis\test\utils.py:161: AssertionError

AssertionError
self = <tests_and_analysis.test.euphonic_test.test_force_constants_calculate_qpoint_phonon_modes.TestForceConstantsCalculateQPointPhononModes object at 0x000001AAD828B190>
fc_kwargs = {'path': 'D:\\a\\Euphonic\\Euphonic\\tests_and_analysis\\test\\data\\phonopy_files\\NaCl', 'summary_name': 'phonopy_nacl.yaml'}
material = 'NaCl'
all_args = [array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0....
       [ 1.75    ,  0.5     ,  2.5     ]]), {'asr': 'reciprocal', 'n_threads': 2, 'reduce_qpts': True, 'use_c': True}]
expected_qpoint_phonon_modes_file = 'NaCl_reciprocal_qpoint_phonon_modes.json'
reduce_qpts = True, n_threads = 2

    @pytest.mark.phonopy_reader
    @pytest.mark.parametrize(
        'fc_kwargs, material, all_args, expected_qpoint_phonon_modes_file',
        [({'path': get_phonopy_path('NaCl'),
           'summary_name': 'phonopy_nacl.yaml'},
          'NaCl',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'NaCl_reciprocal_qpoint_phonon_modes.json'),
         ({'path': get_phonopy_path('CaHgO2'),
           'summary_name': 'mp-7041-20180417.yaml'},
          'CaHgO2',
          [get_test_qpts(), {'asr': 'reciprocal'}],
          'CaHgO2_reciprocal_qpoint_phonon_modes.json')])
    @pytest.mark.parametrize(
        'reduce_qpts, n_threads',
        [(False, 0), (True, 0), (True, 1), (True, 2)])
    def test_calculate_qpoint_phonon_modes_from_phonopy(
            self, fc_kwargs, material, all_args,
            expected_qpoint_phonon_modes_file, reduce_qpts, n_threads):
        fc = ForceConstants.from_phonopy(**fc_kwargs)
>       self.calculate_and_check_qpoint_phonon_modes(
            fc, material, all_args, expected_qpoint_phonon_modes_file,
            reduce_qpts, n_threads)

tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
tests_and_analysis\test\euphonic_test\test_force_constants_calculate_qpoint_phonon_modes.py:100: in calculate_and_check_qpoint_phonon_modes
    check_qpt_ph_modes(qpoint_phonon_modes,
tests_and_analysis\test\euphonic_test\test_qpoint_phonon_modes.py:135: in check_qpt_ph_modes
    check_frequencies_at_qpts(
tests_and_analysis\test\utils.py:108: in check_frequencies_at_qpts
    check_mode_values_at_qpts(
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

qpts = array([[ 0.      ,  0.      ,  0.      ],
       [ 0.      ,  0.      ,  0.5     ],
       [-0.25    ,  0.5     ,  0.5...[ 0.6     ,  0.      ,  0.2     ],
       [ 2.      ,  2.      ,  0.5     ],
       [ 1.75    ,  0.5     ,  2.5     ]])
values = array([[-1.30887681, -1.29880803, -0.52575934,  9.86606231,  9.97646833,
         9.98103906,  9.98104103, 10.30824928...5889, 19.41189784, 19.65280273, 19.65506572, 19.65697321,
        25.34067378, 25.34182014, 25.34259372, 25.34416257]])
expected_values = array([[-1.18181071e-05, -5.77236107e-07,  1.22073354e-01,
         9.98104103e+00,  9.98104103e+00,  9.98104103e+00,
...         1.96649815e+01,  1.96733585e+01,  2.53424813e+01,
         2.53424813e+01,  2.53451626e+01,  2.53495615e+01]])
atol = 0.01, rtol = 1e-07, gamma_atol = 0.55, gamma_operator = <ufunc 'less'>
gamma_idx_limit = 3

    def check_mode_values_at_qpts(qpts, values, expected_values, atol, rtol,
                                  gamma_atol=None, gamma_operator=np.less,
                                  gamma_idx_limit=None):
        """
        Utility function for comparing difficult to test values (e.g.
        frequencies, structure factors) which are often unstable at the
        gamma point
    
        Parameters
        ----------
        qpts : (n_qpts, 3) float ndarray
            Q-points at which values have been calculated
        values : (n_qpts, Any) float ndarray
            Values to test
        expected_values : (n_qpts, Any) float ndarray
            What the values should be
        atol : float
            Absolute tolerance (is passed to npt.assert_allclose)
        rtol : float
            Relative tolerance (is passed to npt.assert_allclose)
        gamma_atol : float, optional default None
            Absolute tolerance to test gamma point acoustic mode values
            against
        gamma_operator : numpy.ufunc, optional, default numpy.less
            The function to compare the test values and expected values at
            the gamma point. Should be numpy.less or numpy.greater
        gamma_idx_limit : int, optional default 1
            Required if gamma_atol is set. Describes which gamma-point values
            to test with gamma_atol e.g. gamma_idx_limit = 3 will test the
            first 3 values (i.e. the acoustic modes) at each gamma qpoint
        """
        values_to_test = np.ones(values.shape, dtype=bool)
    
        if gamma_atol:
            gamma_points = (np.sum(np.absolute(qpts - np.rint(qpts)), axis=-1)
                            < 1e-10)
            values_to_test[gamma_points, :gamma_idx_limit] = False
            # Don't use the gamma_atol method where values == 0 e.g. structure
            # factors at q=[0., 0., 0.] should be 0. so would fail if testing
            # that they are more than gamma_atol
            values_to_test[np.where(values == 0.)] = True
>           assert np.all(gamma_operator(
                np.absolute(values[~values_to_test]),
                gamma_atol))
E           AssertionError

tests_and_analysis\test\utils.py:161: AssertionError

AssertionError: 
Not equal to tolerance rtol=1e-07, atol=2.22045e-16

Mismatched elements: 56 / 116 (48.3%)
Max absolute difference among violations: 35506.24449909
Max relative difference among violations: 1.00004762
 ACTUAL: array([[ 0.      ,  0.018158,  0.036315,  0.054473,  0.072631,  0.090789,
         0.108946,  0.127104,  0.145262,  0.163419,  0.181577,  0.199735,
         0.217893,  0.23605 ,  0.254208,  0.272366,  0.290523,  0.308681,...
 DESIRED: array([[ 0.000000e+00,  1.815771e-02,  3.631543e-02,  5.447314e-02,
         7.263085e-02,  9.078856e-02,  1.089463e-01,  1.271040e-01,
         1.452617e-01,  1.634194e-01,  1.815771e-01,  1.997348e-01,...
self = <tests_and_analysis.test.script_tests.test_dispersion.TestRegression object at 0x000001AADC229090>
inject_mocks = None
dispersion_args = ['D:\\a\\Euphonic\\Euphonic\\tests_and_analysis\\test\\data\\phonopy_files\\NaCl_cli_test\\force_constants.hdf5']

    @pytest.mark.phonopy_reader
    @pytest.mark.multiple_extras
    @pytest.mark.parametrize('dispersion_args', disp_params_from_phonopy)
    def test_dispersion_plot_data_from_phonopy(
            self, inject_mocks, dispersion_args):
>       self.run_dispersion_and_test_result(dispersion_args)

tests_and_analysis\test\script_tests\test_dispersion.py:110: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

self = <tests_and_analysis.test.script_tests.test_dispersion.TestRegression object at 0x000001AADC229090>
dispersion_args = ['D:\\a\\Euphonic\\Euphonic\\tests_and_analysis\\test\\data\\phonopy_files\\NaCl_cli_test\\force_constants.hdf5']

    def run_dispersion_and_test_result(self, dispersion_args):
        euphonic.cli.dispersion.main(dispersion_args)
    
        line_data = get_plot_line_data()
        # Only use first axis xy_data to save space
        # and avoid regenerating data after refactoring
        line_data['xy_data'] = line_data['xy_data'][0]
    
        with open(disp_output_file, 'r') as f:
            expected_line_data = json.load(f)[args_to_key(dispersion_args)]
        # Increase tolerance if asr present - can give slightly
        # different results with different libs
        if any(['--asr' in arg for arg in dispersion_args]):
            atol = 5e-6
        else:
            atol = sys.float_info.epsilon
        for key, expected_val in expected_line_data.items():
            if key == 'xy_data':
                # numpy can only auto convert 2D lists - xy_data has
                # dimensions (n_lines, 2, n_points) so check in a loop
                for idx, line in enumerate(expected_val):
>                   npt.assert_allclose(
                        line, line_data[key][idx],
                        atol=atol)
E                   AssertionError: 
E                   Not equal to tolerance rtol=1e-07, atol=2.22045e-16
E                   
E                   Mismatched elements: 56 / 116 (48.3%)
E                   Max absolute difference among violations: 35506.24449909
E                   Max relative difference among violations: 1.00004762
E                    ACTUAL: array([[ 0.      ,  0.018158,  0.036315,  0.054473,  0.072631,  0.090789,
E                            0.108946,  0.127104,  0.145262,  0.163419,  0.181577,  0.199735,
E                            0.217893,  0.23605 ,  0.254208,  0.272366,  0.290523,  0.308681,...
E                    DESIRED: array([[ 0.000000e+00,  1.815771e-02,  3.631543e-02,  5.447314e-02,
E                            7.263085e-02,  9.078856e-02,  1.089463e-01,  1.271040e-01,
E                            1.452617e-01,  1.634194e-01,  1.815771e-01,  1.997348e-01,...

tests_and_analysis\test\script_tests\test_dispersion.py:94: AssertionError