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Merged
rozyczko merged 4 commits into from
Sep 23, 2025
Merged

New refl1d and unpinned dependencies #263

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235a775
updates for upcoming refld 1.0 (currently 1.0.0rc1)
rozyczko Sep 23, 2025
874621f
fix versioning
rozyczko Sep 23, 2025
2605845
fix the probe initialization issue
rozyczko Sep 23, 2025
b39a0ce
correct oversampling and test
rozyczko Sep 23, 2025
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2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,7 @@ dependencies = [
"easyscience",
"scipp",
"refnx",
"refl1d[webview]==1.0.0a12",
"refl1d>=1.0.0rc0",
"orsopy",
"xhtml2pdf",
"bumps",
Expand Down
17 changes: 15 additions & 2 deletions src/easyreflectometry/calculators/refl1d/wrapper.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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:
Expand All @@ -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:
Expand Down
48 changes: 25 additions & 23 deletions tests/calculators/refl1d/test_refl1d_calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand Down Expand Up @@ -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()
Expand Down Expand Up @@ -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,
Expand All @@ -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()
Expand Down
62 changes: 31 additions & 31 deletions tests/calculators/refl1d/test_refl1d_wrapper.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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()
Expand Down Expand Up @@ -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()
Expand Down Expand Up @@ -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
Expand All @@ -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():
Expand All @@ -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
Expand All @@ -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():
Expand All @@ -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')
Expand Down
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