From 66c06393e3df1d58ca8bae11461c7d84657685b6 Mon Sep 17 00:00:00 2001 From: Henrik Jacobsen Date: Tue, 11 Aug 2026 09:30:43 +0200 Subject: [PATCH 1/2] Fix units of model_base (#234) * Fix units of model_base * pixi update and pixi run fix and revert contributing.md change * Propagate units through unit-unaware collection and model-array construction - ModelBase._convert_axis_unit: convert the template collection as a whole so its own unit attribute updates; regenerated per-Q collections then carry the converted unit instead of the stale default. - Analysis1d._to_scipp_array / Analysis._create_model_array: stamp the sample model y_unit on model arrays. Previously they were always dimensionless, so residuals and plots failed with a UnitError whenever the data had a real unit (e.g. counts), regardless of the models units. - Analysis1d._build_convolution: pass the sample model units to Convolution. - Convolution plan and ModelComponent wrapping: internal ComponentCollections now inherit units instead of silently defaulting to meV/dimensionless. Add regression tests for all of the above. Co-Authored-By: Claude Fable 5 --------- Co-authored-by: Claude Fable 5 --- docs/docs/tutorials/delta_lorentz.ipynb | 4 +- pixi.lock | 5923 ++++++++--------- src/easydynamics/analysis/analysis.py | 14 +- src/easydynamics/analysis/analysis1d.py | 8 +- .../base_classes/easydynamics_list.py | 2 +- src/easydynamics/convolution/convolution.py | 10 +- .../convolution/convolution_base.py | 32 +- .../convolution/numerical_convolution_base.py | 6 +- .../components/expression_component.py | 8 +- .../diffusion_model/delta_lorentz.py | 2 +- .../diffusion_model/diffusion_model_base.py | 2 +- src/easydynamics/sample_model/model_base.py | 6 +- src/easydynamics/sample_model/sample_model.py | 4 +- .../easydynamics/analysis/test_analysis.py | 24 + .../easydynamics/analysis/test_analysis1d.py | 47 + .../test_analytical_convolution.py | 4 +- .../convolution/test_convolution.py | 25 + .../convolution/test_numerical_convolution.py | 10 +- .../test_numerical_convolution_base.py | 2 +- .../sample_model/test_model_base.py | 30 + tests/unit/easydynamics/test_import.py | 2 +- tests/unit/easydynamics/utils/test_utils.py | 2 +- 22 files changed, 3135 insertions(+), 3032 deletions(-) diff --git a/docs/docs/tutorials/delta_lorentz.ipynb b/docs/docs/tutorials/delta_lorentz.ipynb index c1046f984..d676ddf85 100644 --- a/docs/docs/tutorials/delta_lorentz.ipynb +++ b/docs/docs/tutorials/delta_lorentz.ipynb @@ -75,8 +75,8 @@ "metadata": {}, "outputs": [], "source": [ - "diffusion_model._A_0_list[3].value = 0.02 # noqa\n", - "diffusion_model._lorentzian_width_list[5].value = 0.1 # noqa" + "diffusion_model._A_0_list[3].value = 0.02 # ruff: ignore[private-member-access]\n", + "diffusion_model._lorentzian_width_list[5].value = 0.1 # ruff: ignore[private-member-access]" ] }, { diff --git a/pixi.lock b/pixi.lock index fc2b62956..d1ebb0ed7 100644 --- a/pixi.lock +++ b/pixi.lock @@ -29,55 +29,54 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/argon2-cffi-bindings-25.1.0-py314h5bd0f2a_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-python-1.2.0-py314h3de4e8d_1.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.34.6-hb03c661_0.conda - - conda: https://conda.anaconda.org/conda-forge/linux-64/cffi-2.0.0-py314h4a8dc5f_1.conda + - 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name: ruff - version: 0.15.20 - sha256: a525c81c70fb0380344dd1d8745d8cc1c890b7fc94a58d5a07bd8eb9557b8415 - requires_python: '>=3.7' - pypi: https://files.pythonhosted.org/packages/fb/76/641ae371508676492379f16e2fa48f4e2c11741bd63c48be4b12a6b09cba/aiosignal-1.4.0-py3-none-any.whl name: aiosignal version: 1.4.0 diff --git a/src/easydynamics/analysis/analysis.py b/src/easydynamics/analysis/analysis.py index ed1a2d44f..8fb3d703d 100644 --- a/src/easydynamics/analysis/analysis.py +++ b/src/easydynamics/analysis/analysis.py @@ -200,7 +200,7 @@ def rebin( If rebinning changes Q and ``confirm`` is not ``True``. """ old_Q = np.asarray(self.Q.values) if self.Q is not None else None - old_binned_data = self.experiment._binned_data # noqa: SLF001 + old_binned_data = self.experiment._binned_data # ruff: ignore[private-member-access] self.experiment.rebin(dimensions) new_Q = np.asarray(self.Q.values) if self.Q is not None else None @@ -212,7 +212,7 @@ def rebin( ) if q_changed and not confirm: - self.experiment._binned_data = old_binned_data # noqa: SLF001 + self.experiment._binned_data = old_binned_data # ruff: ignore[private-member-access] raise ValueError( 'Rebinning changed Q values, which requires clearing Q from sample_model and ' 'instrument_model (including resolution and background sub-models). ' @@ -756,7 +756,7 @@ def _fit_all_Q_simultaneously(self) -> FitResults: ys = [] ws = [] - # TODO: consider using scipp built-in masking instead of numpy boolean masks, # noqa: FIX002 TD002 TD003 + # TODO: consider using scipp built-in masking instead of numpy boolean masks, # ruff: ignore[line-contains-todo, missing-todo-author, missing-todo-link] for analysis1d in self.analysis_list: x, y, weight, mask = self.experiment.extract_x_y_weights_only_finite( @@ -812,7 +812,11 @@ def _create_model_array(self, energy: sc.Variable | None = None) -> sc.DataArray """ if energy is None: energy = self.energy - model = sc.array(dims=['Q', 'energy'], values=self.calculate(energy=energy)) + model = sc.array( + dims=['Q', 'energy'], + values=self.calculate(energy=energy), + unit=self.sample_model.y_unit, + ) return sc.DataArray( data=model, coords={'Q': self.Q, 'energy': energy}, @@ -859,7 +863,7 @@ def _create_components_dataset( energy = self.energy datasets = [ - analysis1d._create_components_dataset_single_Q( # noqa: SLF001 + analysis1d._create_components_dataset_single_Q( # ruff: ignore[private-member-access] add_background=add_background, energy=energy ) for analysis1d in self.analysis_list diff --git a/src/easydynamics/analysis/analysis1d.py b/src/easydynamics/analysis/analysis1d.py index 3a66ca6de..e50b09737 100644 --- a/src/easydynamics/analysis/analysis1d.py +++ b/src/easydynamics/analysis/analysis1d.py @@ -270,7 +270,7 @@ def fit(self) -> FitResults: def as_fit_function( self, _x: np.ndarray | sc.Variable | None = None, - **kwargs: dict[str, Any], # noqa: ARG002 + **kwargs: dict[str, Any], # ruff: ignore[unused-method-argument] ) -> callable: """ Return self._calculate as a fit function. @@ -294,7 +294,7 @@ def as_fit_function( def fit_function( _x: np.ndarray | sc.Variable | None = None, - **kwargs: dict[str, Any], # noqa: ARG001 + **kwargs: dict[str, Any], # ruff: ignore[unused-function-argument] ) -> np.ndarray: """Fit function.""" return self._calculate() @@ -736,6 +736,8 @@ def _build_convolution( convolution_settings=self.convolution_settings, temperature=self.temperature, detailed_balance_settings=self.detailed_balance_settings, + x_unit=self.sample_model.x_unit, + y_unit=self.sample_model.y_unit, ) ############# @@ -854,7 +856,7 @@ def _to_scipp_array( if energy is None: energy = self._masked_energy return sc.DataArray( - data=sc.array(dims=['energy'], values=values), + data=sc.array(dims=['energy'], values=values, unit=self.sample_model.y_unit), coords={ 'energy': energy, 'Q': self.Q[self.Q_index], diff --git a/src/easydynamics/base_classes/easydynamics_list.py b/src/easydynamics/base_classes/easydynamics_list.py index fbadba2ad..74e48a5b9 100644 --- a/src/easydynamics/base_classes/easydynamics_list.py +++ b/src/easydynamics/base_classes/easydynamics_list.py @@ -206,7 +206,7 @@ def _validate_type(self, value: object) -> None: if not isinstance(value, tuple(self._protected_types)): allowed = ', '.join(t.__name__ for t in self._protected_types) raise TypeError( - f'Value must be an instance of type: {allowed}. Got {type(value).__name__} instead.' # noqa: E501 + f'Value must be an instance of type: {allowed}. Got {type(value).__name__} instead.' # ruff: ignore[line-too-long] ) # ------------------------------------------------------------------ diff --git a/src/easydynamics/convolution/convolution.py b/src/easydynamics/convolution/convolution.py index ccf37f474..a2da80a20 100644 --- a/src/easydynamics/convolution/convolution.py +++ b/src/easydynamics/convolution/convolution.py @@ -249,9 +249,9 @@ def _build_convolution_plan(self) -> None: Separate sample model components into analytical pairs, delta functions, and the rest. """ - analytical_sample_components = ComponentCollection() - delta_sample_components = ComponentCollection() - numerical_sample_components = ComponentCollection() + analytical_sample_components = ComponentCollection(x_unit=self.x_unit, y_unit=self.y_unit) + delta_sample_components = ComponentCollection(x_unit=self.x_unit, y_unit=self.y_unit) + numerical_sample_components = ComponentCollection(x_unit=self.x_unit, y_unit=self.y_unit) for sample_component in self._sample_components: # If delta function, put in delta sample model and go to the @@ -341,9 +341,9 @@ def convert_y_unit(self, unit: str) -> None: # The sub-convolvers share this convolver's component objects, which were already # converted by super(); only their y-unit labels need updating. if getattr(self, '_analytical_convolver', None) is not None: - self._analytical_convolver._relabel_y_unit(self.y_unit) # noqa: SLF001 + self._analytical_convolver._relabel_y_unit(self.y_unit) # ruff: ignore[private-member-access] if getattr(self, '_numerical_convolver', None) is not None: - self._numerical_convolver._relabel_y_unit(self.y_unit) # noqa: SLF001 + self._numerical_convolver._relabel_y_unit(self.y_unit) # ruff: ignore[private-member-access] # Update some setters so the internal sample models are updated def __setattr__(self, name: str, value: any) -> None: diff --git a/src/easydynamics/convolution/convolution_base.py b/src/easydynamics/convolution/convolution_base.py index 83c0c2351..21eec5e10 100644 --- a/src/easydynamics/convolution/convolution_base.py +++ b/src/easydynamics/convolution/convolution_base.py @@ -96,20 +96,28 @@ def __init__( isinstance(sample_components, (ComponentCollection, ModelComponent)) ): raise TypeError( - f'`sample_components` is an instance of {type(sample_components).__name__}, but must be a ComponentCollection or ModelComponent.' # noqa: E501 + f'`sample_components` is an instance of {type(sample_components).__name__}, but must be a ComponentCollection or ModelComponent.' # ruff: ignore[line-too-long] ) if isinstance(sample_components, ModelComponent): - sample_components = ComponentCollection(components=[sample_components]) + sample_components = ComponentCollection( + components=[sample_components], + x_unit=sample_components.x_unit, + y_unit=sample_components.y_unit, + ) self._sample_components = sample_components if resolution_components is not None and not ( isinstance(resolution_components, (ComponentCollection, ModelComponent)) ): raise TypeError( - f'`resolution_components` is an instance of {type(resolution_components).__name__}, but must be a ComponentCollection or ModelComponent.' # noqa: E501 + f'`resolution_components` is an instance of {type(resolution_components).__name__}, but must be a ComponentCollection or ModelComponent.' # ruff: ignore[line-too-long] ) if isinstance(resolution_components, ModelComponent): - resolution_components = ComponentCollection(components=[resolution_components]) + resolution_components = ComponentCollection( + components=[resolution_components], + x_unit=resolution_components.x_unit, + y_unit=resolution_components.y_unit, + ) self._resolution_components = resolution_components @property @@ -314,11 +322,15 @@ def sample_components(self, sample_components: ComponentCollection | ModelCompon """ if not isinstance(sample_components, (ComponentCollection, ModelComponent)): raise TypeError( - f'`sample_components` is an instance of {type(sample_components).__name__}, but must be a ComponentCollection or ModelComponent.' # noqa: E501 + f'`sample_components` is an instance of {type(sample_components).__name__}, but must be a ComponentCollection or ModelComponent.' # ruff: ignore[line-too-long] ) if isinstance(sample_components, ModelComponent): - sample_components = ComponentCollection(components=[sample_components]) + sample_components = ComponentCollection( + components=[sample_components], + x_unit=sample_components.x_unit, + y_unit=sample_components.y_unit, + ) self._sample_components = sample_components @property @@ -353,9 +365,13 @@ def resolution_components( """ if not isinstance(resolution_components, (ComponentCollection, ModelComponent)): raise TypeError( - f'`resolution_components` is an instance of {type(resolution_components).__name__}, but must be a ComponentCollection or ModelComponent.' # noqa: E501 + f'`resolution_components` is an instance of {type(resolution_components).__name__}, but must be a ComponentCollection or ModelComponent.' # ruff: ignore[line-too-long] ) if isinstance(resolution_components, ModelComponent): - resolution_components = ComponentCollection(components=[resolution_components]) + resolution_components = ComponentCollection( + components=[resolution_components], + x_unit=resolution_components.x_unit, + y_unit=resolution_components.y_unit, + ) self._resolution_components = resolution_components diff --git a/src/easydynamics/convolution/numerical_convolution_base.py b/src/easydynamics/convolution/numerical_convolution_base.py index dc257fd36..e5cadda98 100644 --- a/src/easydynamics/convolution/numerical_convolution_base.py +++ b/src/easydynamics/convolution/numerical_convolution_base.py @@ -139,11 +139,11 @@ def _convolution_plan_is_current(self) -> bool: seen_version = getattr(self, '_plan_seen_version', None) if seen_version is None: return False - return self.convolution_settings._plan_valid_for(seen_version) # noqa: SLF001 + return self.convolution_settings._plan_valid_for(seen_version) # ruff: ignore[private-member-access] def _mark_convolution_plan_current(self) -> None: """Record that this convolver's plan matches its current state and settings.""" - self._plan_seen_version = self.convolution_settings._plan_version # noqa: SLF001 + self._plan_seen_version = self.convolution_settings._plan_version # ruff: ignore[private-member-access] @property def convolution_settings(self) -> ConvolutionSettings: @@ -358,7 +358,7 @@ def _create_energy_grid( is_uniform = np.allclose(energy_diff, energy_diff[0]) if not is_uniform: raise ValueError( - 'Input array `energy` must be uniformly spaced if upsample_factor is not given.' # noqa: E501 + 'Input array `energy` must be uniformly spaced if upsample_factor is not given.' # ruff: ignore[line-too-long] ) energy_dense = self.energy.values diff --git a/src/easydynamics/sample_model/components/expression_component.py b/src/easydynamics/sample_model/components/expression_component.py index 8db32c4d3..5fff46b3b 100644 --- a/src/easydynamics/sample_model/components/expression_component.py +++ b/src/easydynamics/sample_model/components/expression_component.py @@ -474,13 +474,13 @@ def _relabel_parameter_unit(self, name: str, unit: str | sc.Unit) -> None: # Parameter.unit is read-only and convert_unit rescales the value, so a pure relabel # has to swap the underlying scipp scalars (value and bounds) directly. - param._scalar = sc.scalar( # noqa: SLF001 + param._scalar = sc.scalar( # ruff: ignore[private-member-access] param.value, unit=new_unit, - variance=param._scalar.variance, # noqa: SLF001 + variance=param._scalar.variance, # ruff: ignore[private-member-access] ) - param._min = sc.scalar(param._min.value, unit=new_unit) # noqa: SLF001 - param._max = sc.scalar(param._max.value, unit=new_unit) # noqa: SLF001 + param._min = sc.scalar(param._min.value, unit=new_unit) # ruff: ignore[private-member-access] + param._max = sc.scalar(param._max.value, unit=new_unit) # ruff: ignore[private-member-access] @classmethod def _create_physical_constant(cls, name: str) -> DescriptorNumber: diff --git a/src/easydynamics/sample_model/diffusion_model/delta_lorentz.py b/src/easydynamics/sample_model/diffusion_model/delta_lorentz.py index de049c4bf..1e855243f 100644 --- a/src/easydynamics/sample_model/diffusion_model/delta_lorentz.py +++ b/src/easydynamics/sample_model/diffusion_model/delta_lorentz.py @@ -534,7 +534,7 @@ def create_component_collections( y_unit=self.y_unit, ) if self._allow_Q_variation['lorentzian_width'] is True: - lorz_component._width = self._lorentzian_width_list[i] # noqa: SLF001 + lorz_component._width = self._lorentzian_width_list[i] # ruff: ignore[private-member-access] # If the width is allowed to vary with Q it is independent. # If the width is not allowed to vary with Q it must be made diff --git a/src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py b/src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py index abf071e7b..c8bafd083 100644 --- a/src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py +++ b/src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py @@ -317,7 +317,7 @@ def _assert_convertible_to_mev(unit: str | sc.Unit) -> None: test.convert_unit('meV') except Exception as e: raise UnitError( - f'Invalid unit: {unit}. Unit must be a string or scipp Unit and convertible to meV.' # noqa: E501 + f'Invalid unit: {unit}. Unit must be a string or scipp Unit and convertible to meV.' # ruff: ignore[line-too-long] ) from e def convert_x_unit(self, unit: str | sc.Unit) -> None: diff --git a/src/easydynamics/sample_model/model_base.py b/src/easydynamics/sample_model/model_base.py index 9a20e53fc..0e0e51cc7 100644 --- a/src/easydynamics/sample_model/model_base.py +++ b/src/easydynamics/sample_model/model_base.py @@ -73,7 +73,7 @@ def __init__( f'got {type(components).__name__}' ) - self._components = ComponentCollection() + self._components = ComponentCollection(x_unit=self.x_unit, y_unit=self.y_unit) self._component_collections: list[ComponentCollection] = [] self._component_collections_is_dirty = True if isinstance(components, (ModelComponent, ComponentCollection)): @@ -313,7 +313,9 @@ def _convert_axis_unit(self, unit: str | sc.Unit, axis: str) -> None: method = f'convert_{axis}_unit' old_unit = self.x_unit if axis == 'x' else self.y_unit - children = [*self.components, *self._component_collections] + # Convert the template collection as a whole (not its unpacked components) so its own + # unit attribute is updated too; regenerated per-Q collections copy that attribute. + children = [self._components, *self._component_collections] convert_units_with_rollback([ (getattr(child, method), unit, old_unit) for child in children ]) diff --git a/src/easydynamics/sample_model/sample_model.py b/src/easydynamics/sample_model/sample_model.py index c253590ec..6d699688b 100644 --- a/src/easydynamics/sample_model/sample_model.py +++ b/src/easydynamics/sample_model/sample_model.py @@ -181,7 +181,7 @@ def append_diffusion_model(self, diffusion_model: DiffusionModelBase) -> None: """ if not isinstance(diffusion_model, DiffusionModelBase): raise TypeError( - f'diffusion_model must be a DiffusionModelBase, got {type(diffusion_model).__name__}' # noqa: E501 + f'diffusion_model must be a DiffusionModelBase, got {type(diffusion_model).__name__}' # ruff: ignore[line-too-long] ) diffusion_model.Q = self.Q self._diffusion_models.append(diffusion_model) @@ -355,7 +355,7 @@ def temperature_unit(self, _value: str | sc.Unit) -> None: raise AttributeError( f'Temperature_unit is read-only. Use convert_temperature_unit to change the unit ' - f'between allowed types or create a new {self.__class__.__name__} with the desired unit.' # noqa: E501 + f'between allowed types or create a new {self.__class__.__name__} with the desired unit.' # ruff: ignore[line-too-long] ) def convert_temperature_unit(self, unit: str | sc.Unit) -> None: diff --git a/tests/unit/easydynamics/analysis/test_analysis.py b/tests/unit/easydynamics/analysis/test_analysis.py index 2a67357ce..fdedd845e 100644 --- a/tests/unit/easydynamics/analysis/test_analysis.py +++ b/tests/unit/easydynamics/analysis/test_analysis.py @@ -931,6 +931,30 @@ def test_create_model_array(self, analysis): np.array([[1.0, 2.0, 3.0], [4.0, 5.0, 6.0], [7.0, 8.0, 9.0]]), ) + def test_create_model_array_and_residuals_with_counts_data(self): + "Regression: model arrays must carry the sample model y_unit so counts data works" + # WHEN + Q = sc.array(dims=['Q'], values=[1.0, 2.0], unit='1/Angstrom') + energy = sc.linspace('energy', -5.0, 5.0, num=20, unit='meV') + values = np.ones((2, 20)) + data_array = sc.DataArray( + data=sc.array(dims=['Q', 'energy'], values=values, variances=values, unit='counts'), + coords={'Q': Q, 'energy': energy}, + ) + analysis = Analysis( + experiment=Experiment(data=data_array), + sample_model=SampleModel(y_unit='counts', components=Gaussian(y_unit='counts')), + instrument_model=InstrumentModel(), + ) + + # THEN + model_array = analysis._create_model_array() + residuals = analysis._create_residuals_array() + + # EXPECT + assert model_array.unit == sc.Unit('counts') + assert residuals.unit == sc.Unit('counts') + def test_create_residuals_array(self, analysis): # WHEN # Mock the _create_model_array method to return a specific model array diff --git a/tests/unit/easydynamics/analysis/test_analysis1d.py b/tests/unit/easydynamics/analysis/test_analysis1d.py index 86e35fe8b..85804738f 100644 --- a/tests/unit/easydynamics/analysis/test_analysis1d.py +++ b/tests/unit/easydynamics/analysis/test_analysis1d.py @@ -13,6 +13,7 @@ from easydynamics.analysis.analysis1d import Analysis1d from easydynamics.experiment import Experiment from easydynamics.sample_model import InstrumentModel +from easydynamics.sample_model import ResolutionModel from easydynamics.sample_model import SampleModel from easydynamics.sample_model.component_collection import ComponentCollection from easydynamics.sample_model.components.gaussian import Gaussian @@ -770,6 +771,52 @@ def test_create_model_array(self, analysis1d): np.array([1.0, 2.0, 3.0]), ) + @pytest.fixture + def analysis1d_counts(self): + "Analysis1d with data and all models in counts, as loaded from a real experiment" + Q = sc.array(dims=['Q'], values=[1.0], unit='1/Angstrom') + energy = sc.linspace('energy', -5.0, 5.0, num=20, unit='meV') + values = np.ones((1, 20)) + data_array = sc.DataArray( + data=sc.array(dims=['Q', 'energy'], values=values, variances=values, unit='counts'), + coords={'Q': Q, 'energy': energy}, + ) + + return Analysis1d( + experiment=Experiment(data=data_array), + sample_model=SampleModel(y_unit='counts', components=Gaussian(y_unit='counts')), + instrument_model=InstrumentModel( + resolution_model=ResolutionModel(components=Gaussian(width=0.5)) + ), + Q_index=0, + ) + + def test_model_array_has_sample_model_y_unit(self, analysis1d_counts): + "Regression: model arrays must carry the sample model y_unit, not dimensionless" + # WHEN THEN + model_array = analysis1d_counts._create_model_array() + + # EXPECT + assert model_array.unit == sc.Unit('counts') + + def test_residuals_and_datagroup_with_counts_data(self, analysis1d_counts): + "Regression: residuals (data - model) must work when the data is not dimensionless" + # WHEN THEN + datagroup = analysis1d_counts.data_and_model_to_datagroup(include_residuals=True) + + # EXPECT + assert datagroup['Model'].unit == sc.Unit('counts') + assert datagroup['Residuals'].unit == sc.Unit('counts') + + def test_convolver_gets_sample_model_units(self, analysis1d_counts): + "Regression: the convolver must be built with the sample model's units" + # WHEN THEN + convolver = analysis1d_counts._create_convolver() + + # EXPECT + assert convolver.x_unit == analysis1d_counts.sample_model.x_unit + assert convolver.y_unit == 'counts' + @pytest.mark.parametrize( 'add_background', [True, False], diff --git a/tests/unit/easydynamics/convolution/test_analytical_convolution.py b/tests/unit/easydynamics/convolution/test_analytical_convolution.py index 55c6cc297..54601dd29 100644 --- a/tests/unit/easydynamics/convolution/test_analytical_convolution.py +++ b/tests/unit/easydynamics/convolution/test_analytical_convolution.py @@ -114,7 +114,7 @@ def test_convolution( # THEN # Mock _convolute_analytic_pair to return 1.0 for any input pair - def mock_convolute_analytic_pair(sample_component, resolution_component): # noqa: ARG001 + def mock_convolute_analytic_pair(sample_component, resolution_component): # ruff: ignore[unused-function-argument] return np.full_like(default_analytical_convolution.energy.values, fill_value=1.0) with patch.object( @@ -166,7 +166,7 @@ def test_convolution_components( # THEN # Mock _convolute_analytic_pair to return 1.0 for any input pair - def mock_convolute_analytic_pair(sample_component, resolution_component): # noqa: ARG001 + def mock_convolute_analytic_pair(sample_component, resolution_component): # ruff: ignore[unused-function-argument] return np.full_like(default_analytical_convolution.energy.values, fill_value=1.0) with patch.object( diff --git a/tests/unit/easydynamics/convolution/test_convolution.py b/tests/unit/easydynamics/convolution/test_convolution.py index 818767983..15305ae54 100644 --- a/tests/unit/easydynamics/convolution/test_convolution.py +++ b/tests/unit/easydynamics/convolution/test_convolution.py @@ -137,6 +137,31 @@ def test_init_components(self, convolution_with_components): assert convolution_with_components._convolution_plan_is_current() is True assert convolution_with_components._reactions_enabled is True + def test_convolution_plan_collections_inherit_units(self): + "Regression: internal plan collections must carry the Convolution's units" + # WHEN + convolution = Convolution( + energy=np.linspace(-10, 10, 101), + sample_components=Gaussian( + name='Gaussian1', area=2.0, center=0.1, width=0.4, y_unit='counts' + ), + resolution_components=Gaussian(name='GaussianRes', area=3.0, center=0.2, width=0.5), + y_unit='counts', + ) + + # THEN EXPECT + for collection in ( + convolution._analytical_sample_components, + convolution._delta_sample_components, + convolution._numerical_sample_components, + ): + assert collection.x_unit == 'meV' + assert collection.y_unit == 'counts' + + # Wrapping a bare ModelComponent must mirror the component's own units + assert convolution._sample_components.y_unit == 'counts' + assert convolution._resolution_components.y_unit == 'dimensionless' + def test_convolution_plan_is_built_when_invalid(self, default_convolution): """ Test that convolution plan is built when invalid. diff --git a/tests/unit/easydynamics/convolution/test_numerical_convolution.py b/tests/unit/easydynamics/convolution/test_numerical_convolution.py index 5db8bc15d..c36aff35a 100644 --- a/tests/unit/easydynamics/convolution/test_numerical_convolution.py +++ b/tests/unit/easydynamics/convolution/test_numerical_convolution.py @@ -218,17 +218,17 @@ def fake_check_width_thresholds(*args, **kwargs): monkeypatch.setattr( conv.sample_components, 'evaluate', - lambda x: np.ones_like(dense), # noqa: ARG005 + lambda x: np.ones_like(dense), # ruff: ignore[unused-lambda-argument] ) monkeypatch.setattr( conv.resolution_components, 'evaluate', - lambda x: np.ones_like(dense), # noqa: ARG005 + lambda x: np.ones_like(dense), # ruff: ignore[unused-lambda-argument] ) db_called = False - def fake_db(*args, **kwargs): # noqa: ARG001 + def fake_db(*args, **kwargs): # ruff: ignore[unused-function-argument] nonlocal db_called db_called = True return np.ones_like(dense) @@ -240,12 +240,12 @@ def fake_db(*args, **kwargs): # noqa: ARG001 monkeypatch.setattr( 'easydynamics.convolution.numerical_convolution.fftconvolve', - lambda a, b, mode: np.ones_like(dense), # noqa: ARG005 + lambda a, b, mode: np.ones_like(dense), # ruff: ignore[unused-lambda-argument] ) interp_called = False - def fake_interp(*args, **kwargs): # noqa: ARG001 + def fake_interp(*args, **kwargs): # ruff: ignore[unused-function-argument] nonlocal interp_called interp_called = True return np.ones_like(conv.energy.values) diff --git a/tests/unit/easydynamics/convolution/test_numerical_convolution_base.py b/tests/unit/easydynamics/convolution/test_numerical_convolution_base.py index 9f90ff98c..8fd4722d9 100644 --- a/tests/unit/easydynamics/convolution/test_numerical_convolution_base.py +++ b/tests/unit/easydynamics/convolution/test_numerical_convolution_base.py @@ -371,7 +371,7 @@ def test_normalize_detailed_balance_setter_raises(self, default_numerical_convol """ # WHEN THEN EXPECT with pytest.raises(TypeError, match='normalize_detailed_balance must be'): - default_numerical_convolution_base.detailed_balance_settings.normalize_detailed_balance = ( # noqa: E501 + default_numerical_convolution_base.detailed_balance_settings.normalize_detailed_balance = ( # ruff: ignore[line-too-long] 'invalid' ) diff --git a/tests/unit/easydynamics/sample_model/test_model_base.py b/tests/unit/easydynamics/sample_model/test_model_base.py index 0b19950b8..670895edb 100644 --- a/tests/unit/easydynamics/sample_model/test_model_base.py +++ b/tests/unit/easydynamics/sample_model/test_model_base.py @@ -281,6 +281,36 @@ def test_convert_x_unit(self, model_base): for component in collection: assert component.x_unit == 'eV' + def test_init_propagates_units_to_template_collection(self): + "Regression: the template ComponentCollection must carry the model's units" + # WHEN + model = ModelBase( + display_name='M', + x_unit='ueV', + y_unit='counts', + components=Gaussian(name='G', x_unit='ueV', y_unit='counts'), + Q=np.array([1.0, 2.0]), + ) + + # THEN EXPECT: template and per-Q collections carry the model units + assert model._components.x_unit == 'ueV' + assert model._components.y_unit == 'counts' + collection = model.get_component_collection(0) + assert collection.x_unit == 'ueV' + assert collection.y_unit == 'counts' + assert collection.get_fit_targets()[0].y_unit == 'counts' + + def test_convert_x_unit_updates_template_collection_unit(self, model_base): + "Regression: conversion must update the template collection's own unit attribute" + # WHEN + model_base.convert_x_unit('eV') + + # THEN EXPECT: the template collection follows, so per-Q collections regenerated + # later (e.g. after a Q change) carry the new unit + assert model_base._components.x_unit == 'eV' + model_base._component_collections_is_dirty = True + assert model_base.get_component_collection(0).x_unit == 'eV' + def test_convert_x_unit_invalid_raises(self, model_base): # WHEN / THEN / EXPECT with pytest.raises(UnitError): diff --git a/tests/unit/easydynamics/test_import.py b/tests/unit/easydynamics/test_import.py index d2ffe77ba..11f87bdaf 100644 --- a/tests/unit/easydynamics/test_import.py +++ b/tests/unit/easydynamics/test_import.py @@ -4,4 +4,4 @@ def test_import_easydynamics(): # WHEN THEN EXPECT: importing raises no error - import easydynamics # noqa: F401 + import easydynamics # ruff: ignore[unused-import] diff --git a/tests/unit/easydynamics/utils/test_utils.py b/tests/unit/easydynamics/utils/test_utils.py index 7899f249c..a0bcaef97 100644 --- a/tests/unit/easydynamics/utils/test_utils.py +++ b/tests/unit/easydynamics/utils/test_utils.py @@ -292,7 +292,7 @@ def test_in_notebook_returns_false_when_no_ipython(self, monkeypatch): available.""" # WHEN - def raise_import_error(*args, **kwargs): # noqa: ARG001 + def raise_import_error(*args, **kwargs): # ruff: ignore[unused-function-argument] raise ImportError # THEN From 19f68ab6af5ae36bab7ee10a4a4f07f4467996ff Mon Sep 17 00:00:00 2001 From: Henrik Jacobsen Date: Tue, 11 Aug 2026 09:35:24 +0200 Subject: [PATCH 2/2] Fix Experiment.rebin for data with bin-edge coordinates (#235) sc.bin cannot handle multi-dimensional dense data with bin-edge coordinates, so convert them to bin centers before binning. Co-authored-by: Claude Fable 5 --- src/easydynamics/experiment/experiment.py | 4 +++- .../easydynamics/experiment/test_experiment.py | 17 +++++++++++++++++ 2 files changed, 20 insertions(+), 1 deletion(-) diff --git a/src/easydynamics/experiment/experiment.py b/src/easydynamics/experiment/experiment.py index 27df30315..d064326f5 100644 --- a/src/easydynamics/experiment/experiment.py +++ b/src/easydynamics/experiment/experiment.py @@ -404,7 +404,9 @@ def rebin(self, dimensions: dict[str, int | sc.Variable]) -> None: ) if self._data is None: raise ValueError('No data to rebin. Please load data first.') - binned_data = self._data.copy() + # sc.bin cannot handle multi-dimensional dense data with bin-edge + # coordinates, so convert them to bin centers first. + binned_data = self._convert_to_bin_centers(self._data.copy()) dim_copy = dimensions.copy() for dim, value in dim_copy.items(): if not isinstance(dim, str): diff --git a/tests/unit/easydynamics/experiment/test_experiment.py b/tests/unit/easydynamics/experiment/test_experiment.py index 21e63d2da..2329e29a2 100644 --- a/tests/unit/easydynamics/experiment/test_experiment.py +++ b/tests/unit/easydynamics/experiment/test_experiment.py @@ -238,6 +238,23 @@ def test_rebin(self, experiment, new_Q_bins, new_energy_bins): assert rebinned_data.sizes['Q'] == 6 assert rebinned_data.sizes['energy'] == 7 + def test_rebin_with_bin_edge_coordinate(self): + "Test rebinning data whose energy coordinate is at bin edges" + # WHEN + Q = sc.linspace('Q', 0.5, 1.5, num=10, unit='1/Angstrom') + energy_edges = sc.linspace('energy', -5, 5, num=12, unit='meV') + values = sc.array(dims=['Q', 'energy'], values=np.ones((10, 11))) + data = sc.DataArray(data=values, coords={'Q': Q, 'energy': energy_edges}) + experiment = Experiment(data=data) + + # THEN + experiment.rebin({'energy': 7}) + + # EXPECT + rebinned_data = experiment.binned_data + assert rebinned_data.sizes['Q'] == 10 + assert rebinned_data.sizes['energy'] == 7 + def test_rebin_no_data_raises(self): "Test rebinning data when no data is present" # WHEN