Broadening test updates: use old cubic parametrisation

pace-neutrons · Jul 21, 2023 · de627ae · de627ae
1 parent afafe9d
commit de627ae
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Showing 5 changed files with 16 additions and 10 deletions.
diff --git a/euphonic/cli/dos.py b/euphonic/cli/dos.py
@@ -113,7 +113,8 @@ def energy_broadening_func(x):
         dos = dos.broaden(x_width=energy_broadening_func,
                           shape=args.shape,
                           method='convolve',
-                          width_interpolation_error=args.adaptive_error)
+                          width_interpolation_error=args.adaptive_error,
+                          fit='cubic')
 
     elif args.inst_broadening:
         # Fixed-width broadening

diff --git a/euphonic/qpoint_frequencies.py b/euphonic/qpoint_frequencies.py
@@ -215,7 +215,8 @@ def _calculate_dos(self, dos_bins: Quantity,
                 dos = _width_interpolated_broadening(dos_bins_calc,
                                                      freqs, mode_widths,
                                                      combined_weights,
-                                                     adaptive_error)
+                                                     adaptive_error,
+                                                     fit='cubic')
         else:
             bin_idx = np.digitize(freqs, dos_bins_calc)
             # Create DOS with extra bin either side, for any points

diff --git a/tests_and_analysis/test/euphonic_test/test_broadening.py b/tests_and_analysis/test/euphonic_test/test_broadening.py
@@ -42,7 +42,8 @@ def width_function(x):
         width_function=width_function,
         width_convention='STD',
         weights=(y * bin_width),  # Convert from spectrum heights to counts
-        adaptive_error=1e-5)
+        adaptive_error=1e-5,
+        fit='cubic')
 
 
     npt.assert_allclose(exact, poly_broadened.to('1/meV').magnitude,
@@ -69,7 +70,8 @@ def test_area_unchanged_for_broadened_dos(material, qpt_freqs_json,
                                 ebins,
                                 qpt_freqs.frequencies,
                                 mode_widths, weights,
-                                0.01)
+                                0.01,
+                                fit='cubic')
     ebins_centres = ebins.magnitude[:-1] + 0.5*np.diff(ebins.magnitude)
     assert dos.y_data.units == 1/ebins.units
     dos_area = simps(dos.y_data.magnitude, ebins_centres)
@@ -98,7 +100,8 @@ def test_lower_bound_widths_broadened(material, qpt_freqs_json,
     weights = np.ones(qpt_freqs.frequencies.shape) * \
         np.full(qpt_freqs.n_qpts, 1/qpt_freqs.n_qpts)[:, np.newaxis]
     dos = width_interpolated_broadening(ebins, qpt_freqs.frequencies,
-                                        mode_widths, weights, 0.01)
+                                        mode_widths, weights, 0.01,
+                                        fit='cubic')
     expected_dos = get_expected_spectrum1d(expected_dos_json)
     npt.assert_allclose(expected_dos.y_data.magnitude, dos.magnitude)
 
@@ -114,7 +117,8 @@ def test_uneven_bin_width_raises_warning():
                             np.arange(100, 155, 0.2)))*ureg('meV')
     with pytest.warns(UserWarning):
         width_interpolated_broadening(ebins, qpt_freqs.frequencies,
-                                      mode_widths, weights, 0.01)
+                                      mode_widths, weights, 0.01,
+                                      fit='cubic')
 
 
 @pytest.mark.parametrize(

diff --git a/tests_and_analysis/test/euphonic_test/test_spectrum1d.py b/tests_and_analysis/test/euphonic_test/test_spectrum1d.py
@@ -427,10 +427,10 @@ def fwhm_function(x):
         fixed_broad = spec1d.broaden(fwhm)
         variable_broad_sigma = spec1d.broaden(
             sigma_function, width_convention='std',
-            width_interpolation_error=1e-5)
+            width_interpolation_error=1e-3)
         variable_broad_fwhm =  spec1d.broaden(
             fwhm_function, width_convention='FWHM',
-            width_interpolation_error=1e-5)
+            width_interpolation_error=1e-3)
 
         check_spectrum1d(variable_broad_sigma, variable_broad_fwhm)
         check_spectrum1d(variable_broad_sigma, fixed_broad, y_atol=1e-4)

diff --git a/tests_and_analysis/test/euphonic_test/test_spectrum2d.py b/tests_and_analysis/test/euphonic_test/test_spectrum2d.py
@@ -388,7 +388,7 @@ def sigma_function(x):
 
         fixed_broad_y = spectrum.broaden(y_width=fwhm)
         variable_broad_y = spectrum.broaden(
-            y_width=sigma_function, width_convention='std')
+            y_width=sigma_function, width_convention='std', fit='cubic')
 
         check_spectrum2d(fixed_broad_y, variable_broad_y)
 
@@ -398,7 +398,7 @@ def sigma_function(x):
         ) * spectrum.get_bin_edges().units
         fixed_broad_x = spectrum.broaden(x_width=fwhm)
         variable_broad_x = spectrum.broaden(
-            x_width=sigma_function, width_convention='std')
+            x_width=sigma_function, width_convention='std', fit='cubic')
         check_spectrum2d(fixed_broad_x, variable_broad_x, z_atol=1e-10)
 
     @pytest.mark.parametrize(