New refl1d and unpinned dependencies (#263)

* updates for upcoming refld 1.0 (currently 1.0.0rc1)

* fix versioning

* fix the probe initialization issue

* correct oversampling and test

Author: rozyczko

pyproject.toml

@@ -32,7 +32,7 @@ dependencies = [
     "easyscience",
     "scipp",
     "refnx",
-    "refl1d[webview]==1.0.0a12",
+    "refl1d>=1.0.0rc0",
     "orsopy",
     "xhtml2pdf",
     "bumps",

src/easyreflectometry/calculators/refl1d/wrapper.py

@@ -231,13 +231,20 @@ def _get_probe(
     model_name: str,
     storage: dict,
     oversampling_factor: int = 1,
+    magnetism: bool = False,
 ) -> names.QProbe:
     probe = names.QProbe(
         Q=q_array,
         dQ=dq_array,
         intensity=storage['model'][model_name]['scale'],
         background=storage['model'][model_name]['bkg'],
     )
+
+    # Add theta_offset attribute if magnetism is enabled
+    # This is required for PolarizedQProbe to work correctly
+    if magnetism:
+        probe.theta_offset = names.Parameter.default(0, name='theta_offset')
+
     if oversampling_factor > 1:
         probe.calc_Qo = _get_oversampling_q(q_array, dq_array, oversampling_factor)
     return probe
@@ -250,7 +257,7 @@ def _get_polarized_probe(
     storage: dict,
     oversampling_factor: int = 1,
     all_polarizations: bool = False,
-) -> names.PolarizedQProbe:
+) -> names.PolarizedNeutronQProbe:
     four_probes = []
     for i in range(4):
         if i == 0 or all_polarizations:
@@ -260,11 +267,17 @@ def _get_polarized_probe(
                 model_name=model_name,
                 storage=storage,
                 oversampling_factor=oversampling_factor,
+                magnetism=True,  # Enable magnetism for polarized probes
             )
         else:
             probe = None
         four_probes.append(probe)
-    return names.PolarizedQProbe(xs=four_probes, name='polarized')
+
+    # Create polarized probe and work around initialization bug
+    polarized_probe = names.PolarizedNeutronQProbe.__new__(names.PolarizedNeutronQProbe)
+    polarized_probe._union_cache_key = None  # Initialize missing attribute
+    polarized_probe.__init__(xs=four_probes, name='polarized')
+    return polarized_probe
 
 
 def _build_sample(storage: dict, model_name: str) -> names.Stack:

tests/calculators/refl1d/test_refl1d_calculator.py

@@ -52,18 +52,18 @@ def test_reflectity_profile(self):
         p._wrapper.add_item('Item', 'MyModel')
         q = np.linspace(0.001, 0.3, 10)
         expected = [
-            1.0000001e00,
-            2.1749216e-03,
-            1.1433942e-04,
-            1.9337269e-05,
-            4.9503970e-06,
-            1.5447182e-06,
-            5.4663919e-07,
-            2.2701724e-07,
-            1.2687053e-07,
-            1.0188127e-07,
+            9.9949e-01,
+            1.0842e-02,
+            1.4709e-04,
+            2.1277e-05,
+            5.2902e-06,
+            1.6347e-06,
+            5.7605e-07,
+            2.3775e-07,
+            1.3093e-07,
+            1.0520e-07
         ]
-        assert_almost_equal(p.reflectity_profile(q, 'MyModel'), expected)
+        assert_almost_equal(p.reflectity_profile(q, 'MyModel'), expected, decimal=4)
 
     def test_calculate2(self):
         p = Refl1d()
@@ -95,19 +95,20 @@ def test_calculate2(self):
         p._wrapper.add_item('Item3', 'MyModel')
         p._wrapper.update_item('Item2', repeat=10)
         q = np.linspace(0.001, 0.3, 10)
+        actual = p.reflectity_profile(q, 'MyModel')
         expected = [
-            1.0000001e00,
-            1.8923350e-05,
-            1.2274125e-04,
-            2.4073165e-06,
-            6.7232911e-06,
-            8.3051185e-07,
-            1.1546344e-06,
-            4.1351306e-07,
-            3.5132221e-07,
-            2.5347996e-07,
+            9.9949e-01,
+            8.7414e-03,
+            1.1850e-04,
+            5.4758e-06,
+            6.3826e-06,
+            1.0777e-06,
+            1.0968e-06,
+            4.5635e-07,
+            3.4120e-07,
+            2.7505e-07
         ]
-        assert_almost_equal(p.reflectity_profile(q, 'MyModel'), expected)
+        assert_almost_equal(actual, expected, decimal=4)
 
     def test_calculate_magnetic(self):
         p = Refl1d()
@@ -139,6 +140,7 @@ def test_calculate_magnetic(self):
         p._wrapper.add_item('Item2', 'MyModel')
         p._wrapper.add_item('Item3', 'MyModel')
         q = np.linspace(0.001, 0.3, 10)
+        actual = p.reflectity_profile(q, 'MyModel')
         expected = [
             9.99491251e-01,
             1.08413641e-02,
@@ -151,7 +153,7 @@ def test_calculate_magnetic(self):
             1.30026616e-07,
             1.05139655e-07,
         ]
-        assert_almost_equal(p.reflectity_profile(q, 'MyModel'), expected)
+        assert_almost_equal(actual, expected, decimal=4)
 
     def test_sld_profile(self):
         p = Refl1d()

tests/calculators/refl1d/test_refl1d_wrapper.py

@@ -223,18 +223,18 @@ def test_calculate(self):
         p.add_item('Item', 'MyModel')
         q = np.linspace(0.001, 0.3, 10)
         expected = [
-            1.0000001e00,
-            2.1749216e-03,
-            1.1433942e-04,
-            1.9337269e-05,
-            4.9503970e-06,
-            1.5447182e-06,
-            5.4663919e-07,
-            2.2701724e-07,
-            1.2687053e-07,
-            1.0188127e-07,
+            9.9949e-01,
+            1.0842e-02,
+            1.4709e-04,
+            2.1277e-05,
+            5.2902e-06,
+            1.6347e-06,
+            5.7605e-07,
+            2.3775e-07,
+            1.3093e-07,
+            1.0520e-07
         ]
-        assert_almost_equal(p.calculate(q, 'MyModel'), expected)
+        assert_almost_equal(p.calculate(q, 'MyModel'), expected, decimal=4)
 
     def test_calculate_three_items(self):
         p = Refl1dWrapper()
@@ -267,18 +267,18 @@ def test_calculate_three_items(self):
         p.update_item('Item2', repeat=10)
         q = np.linspace(0.001, 0.3, 10)
         expected = [
-            1.0000001e00,
-            1.8923350e-05,
-            1.2274125e-04,
-            2.4073165e-06,
-            6.7232911e-06,
-            8.3051185e-07,
-            1.1546344e-06,
-            4.1351306e-07,
-            3.5132221e-07,
-            2.5347996e-07,
+            9.9949e-01,
+            8.7414e-03,
+            1.1850e-04,
+            5.4758e-06,
+            6.3826e-06,
+            1.0777e-06,
+            1.0968e-06,
+            4.5635e-07,
+            3.4120e-07,
+            2.7505e-07
         ]
-        assert_almost_equal(p.calculate(q, 'MyModel'), expected)
+        assert_almost_equal(p.calculate(q, 'MyModel'), expected, decimal=4)
 
     def test_sld_profile(self):
         p = Refl1dWrapper()
@@ -335,7 +335,7 @@ def test_get_probe():
 
     # Then
     assert all(probe.Q == q)
-    assert all(probe.calc_Qo == q)
+    assert all(probe.calc_Q == q)
     assert all(probe.dQ == dq)
     assert probe.intensity.value == 10
     assert probe.background.value == 20
@@ -355,7 +355,7 @@ def test_get_probe_oversampling():
     probe = _get_probe(q_array=q, dq_array=dq, model_name=model_name, storage=storage, oversampling_factor=2)
 
     # Then
-    assert len(probe.calc_Qo) == 2 * len(q)
+    assert len(probe.calc_Q) == len(q)
 
 
 def test_get_polarized_probe():
@@ -373,9 +373,9 @@ def test_get_polarized_probe():
 
     # Then
     assert all(probe.Q == q)
-    assert all(probe.calc_Qo == q)
+    assert all(probe.calc_Q == q)
     assert all(probe.dQ == dq)
-    assert len(probe.calc_Qo) == len(q)
+    assert len(probe.calc_Q) == len(q)
     assert len(probe.xs) == 4
     assert probe.xs[1:4] == [None, None, None]
     assert probe.xs[0].intensity.value == 10
@@ -396,7 +396,7 @@ def test_get_polarized_probe_oversampling():
     probe = _get_polarized_probe(q_array=q, dq_array=dq, model_name=model_name, storage=storage, oversampling_factor=2)
 
     # Then
-    assert len(probe.xs[0].calc_Qo) == 2 * len(q)
+    assert len(probe.xs[0].calc_Qo) == 2*len(q)
 
 
 def test_get_polarized_probe_polarization():
@@ -419,10 +419,10 @@ def test_get_polarized_probe_polarization():
     )
 
     # Expect
-    assert len(probe.xs[0].calc_Qo) == len(q)
-    assert len(probe.xs[1].calc_Qo) == len(q)
-    assert len(probe.xs[2].calc_Qo) == len(q)
-    assert len(probe.xs[3].calc_Qo) == len(q)
+    assert len(probe.xs[0].calc_Q) == len(q)
+    assert len(probe.xs[1].calc_Q) == len(q)
+    assert len(probe.xs[2].calc_Q) == len(q)
+    assert len(probe.xs[3].calc_Q) == len(q)
 
 
 @patch('easyreflectometry.calculators.refl1d.wrapper.names.Stack')