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#'ARG', # https://docs.astral.sh/ruff/rules/#flake8-unused-arguments-arg + 'ARG', # https://docs.astral.sh/ruff/rules/#flake8-unused-arguments-arg #'ASYNC', # https://docs.astral.sh/ruff/rules/#flake8-async-async 'B', # https://docs.astral.sh/ruff/rules/#flake8-bugbear-b #'BLE', # https://docs.astral.sh/ruff/rules/#flake8-blind-except-ble - #'C4', # https://docs.astral.sh/ruff/rules/#flake8-comprehensions-c4 + 'C4', # https://docs.astral.sh/ruff/rules/#flake8-comprehensions-c4 #'COM', # https://docs.astral.sh/ruff/rules/#flake8-commas-com #'DTZ', # https://docs.astral.sh/ruff/rules/#flake8-datetimez-dtz #'EM', # https://docs.astral.sh/ruff/rules/#flake8-errmsg-em @@ -234,9 +234,9 @@ select = [ #'LOG', # https://docs.astral.sh/ruff/rules/#flake8-logging-log #'PIE', # https://docs.astral.sh/ruff/rules/#flake8-pie-pie #'PT', # https://docs.astral.sh/ruff/rules/#flake8-pytest-style-pt - #'PTH', # https://docs.astral.sh/ruff/rules/#flake8-use-pathlib-pth + 'PTH', # https://docs.astral.sh/ruff/rules/#flake8-use-pathlib-pth #'PYI', # https://docs.astral.sh/ruff/rules/#flake8-pyi-pyi - #'RET', # https://docs.astral.sh/ruff/rules/#flake8-return-ret + 'RET', # https://docs.astral.sh/ruff/rules/#flake8-return-ret #'RSE', # https://docs.astral.sh/ruff/rules/#flake8-raise-rse 'S', # https://docs.astral.sh/ruff/rules/#flake8-bandit-s 'SIM', # https://docs.astral.sh/ruff/rules/#flake8-simplify-sim diff --git a/src/easydynamics/analysis/analysis.py b/src/easydynamics/analysis/analysis.py index 136cc5be..b48a26ed 100644 --- a/src/easydynamics/analysis/analysis.py +++ b/src/easydynamics/analysis/analysis.py @@ -99,14 +99,14 @@ def analysis_list(self) -> list[Analysis1d]: return self._analysis_list @analysis_list.setter - def analysis_list(self, value: list[Analysis1d]) -> None: + def analysis_list(self, _value: list[Analysis1d]) -> None: """analysis_list is read-only. To change the analysis list, modify the experiment, sample model, or instrument model. Args: - value (list[Analysis1d]): The new list of Analysis1d objects. This + _value (list[Analysis1d]): The new list of Analysis1d objects. This argument is ignored, as analysis_list is read-only. Raises: @@ -189,12 +189,10 @@ def fit( if fit_method == 'independent': if Q_index is not None: return self._fit_single_Q(Q_index) - else: - return self._fit_all_Q_independently() - elif fit_method == 'simultaneous': + return self._fit_all_Q_independently() + if fit_method == 'simultaneous': return self._fit_all_Q_simultaneously() - else: - raise ValueError("Invalid fit method. Choose 'independent' or 'simultaneous'.") + raise ValueError("Invalid fit method. Choose 'independent' or 'simultaneous'.") def plot_data_and_model( self, @@ -407,20 +405,19 @@ def plot_parameters( data_to_plot = {name: ds[name] for name in names} plot_kwargs_defaults = { - 'linestyle': {name: 'none' for name in names}, - 'marker': {name: 'o' for name in names}, - 'markerfacecolor': {name: 'none' for name in names}, + 'linestyle': dict.fromkeys(names, 'none'), + 'marker': dict.fromkeys(names, 'o'), + 'markerfacecolor': dict.fromkeys(names, 'none'), } plot_kwargs_defaults.update(kwargs) import plopp as pp - fig = pp.plot( + return pp.plot( data_to_plot, **plot_kwargs_defaults, ) - return fig ############# # Private methods - updating models when things change @@ -514,12 +511,11 @@ def _fit_all_Q_simultaneously(self) -> FitResults: fit_functions=self.get_fit_functions(), ) - results = mf.fit( + return mf.fit( x=xs, y=ys, weights=ws, ) - return results def get_fit_functions(self) -> list[callable]: """Get fit functions for all Q indices, which can be used for @@ -546,11 +542,10 @@ 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_data_array = sc.DataArray( + return sc.DataArray( data=model, coords={'Q': self.Q, 'energy': energy}, ) - return model_data_array def _create_components_dataset( self, diff --git a/src/easydynamics/analysis/analysis1d.py b/src/easydynamics/analysis/analysis1d.py index ec6c3c8d..db54b8a5 100644 --- a/src/easydynamics/analysis/analysis1d.py +++ b/src/easydynamics/analysis/analysis1d.py @@ -146,9 +146,7 @@ def _calculate(self, energy: sc.Variable | None = None) -> np.ndarray: background_intensity = self._evaluate_background(energy=energy) - sample_plus_background = sample_intensity + background_intensity - - return sample_plus_background + return sample_intensity + background_intensity def fit(self) -> FitResults: """Fit the model to the experimental data for the chosen Q @@ -186,7 +184,9 @@ def fit(self) -> FitResults: return fit_result def as_fit_function( - self, x: np.ndarray | sc.Variable | None = None, **kwargs: dict[str, Any] + self, + _x: np.ndarray | sc.Variable | None = None, + **kwargs: dict[str, Any], # noqa: ARG002 ) -> callable: """Return self._calculate as a fit function. @@ -196,7 +196,7 @@ def as_fit_function( calculated model. Args: - x (np.ndarray | sc.Variable | None, default=None): Ignored. + _x (np.ndarray | sc.Variable | None, default=None): Ignored. The energy grid is taken from the experiment. **kwargs (dict[str, Any]): Ignored. Included for compatibility with the EasyScience fitter. @@ -207,8 +207,8 @@ def as_fit_function( """ def fit_function( - x: np.ndarray | sc.Variable | None = None, - **kwargs: dict[str, Any], + _x: np.ndarray | sc.Variable | None = None, + **kwargs: dict[str, Any], # noqa: ARG001 ) -> np.ndarray: return self._calculate() @@ -299,11 +299,10 @@ def plot_data_and_model( # Overwrite defaults with any user-provided kwargs plot_kwargs_defaults.update(kwargs) - fig = pp.plot( + return pp.plot( data_and_model, **plot_kwargs_defaults, ) - return fig ############# # Private methods: small utilities @@ -596,14 +595,13 @@ def _create_convolver( return None # TODO: allow convolution options to be set. - convolver = Convolution( + return Convolution( sample_components=sample_components, resolution_components=resolution_components, energy=energy, temperature=self.temperature, energy_offset=self.instrument_model.get_energy_offset_at_Q(Q_index), ) - return convolver ############# # Private methods: create scipp arrays for plotting diff --git a/src/easydynamics/analysis/analysis_base.py b/src/easydynamics/analysis/analysis_base.py index 58f5d7a6..0e6a0a3b 100644 --- a/src/easydynamics/analysis/analysis_base.py +++ b/src/easydynamics/analysis/analysis_base.py @@ -188,12 +188,12 @@ def Q(self) -> sc.Variable | None: return self.experiment.Q @Q.setter - def Q(self, value: sc.Variable) -> None: + def Q(self, _value: sc.Variable) -> None: """Q cannot be set, as it is a read-only property derived from the Experiment. Args: - value (sc.Variable): The Q values to set. This argument is + _value (sc.Variable): The Q values to set. This argument is ignored, as Q is a read-only property. Raises: @@ -214,12 +214,12 @@ def energy(self) -> sc.Variable | None: return self.experiment.energy @energy.setter - def energy(self, value: sc.Variable) -> None: + def energy(self, _value: sc.Variable) -> None: """Energy cannot be set, as it is a read-only property derived from the Experiment. Args: - value (sc.Variable): The energy values to set. This argument is + _value (sc.Variable): The energy values to set. This argument is ignored, as energy is a read-only property. Raises: @@ -241,13 +241,14 @@ def temperature(self) -> Parameter | None: return self.sample_model.temperature @temperature.setter - def temperature(self, value: np.ndarray | Parameter) -> None: + def temperature(self, _value: np.ndarray | Parameter) -> None: """Temperature cannot be set, as it is a read-only property derived from the SampleModel. Args: - value (np.ndarray | Parameter): The temperature to set. This argument is - ignored, as temperature is a read-only property. + _value (np.ndarray | Parameter): The temperature to set. + This argument is ignored, as temperature is a read-only + property. Raises: AttributeError: If trying to set temperature. diff --git a/src/easydynamics/convolution/analytical_convolution.py b/src/easydynamics/convolution/analytical_convolution.py index 761f1cec..70ecc318 100644 --- a/src/easydynamics/convolution/analytical_convolution.py +++ b/src/easydynamics/convolution/analytical_convolution.py @@ -180,8 +180,7 @@ def _convolute_analytic_pair( # Call the corresponding method if swapped: return getattr(self, func_name)(resolution_component, sample_component) - else: - return getattr(self, func_name)(sample_component, resolution_component) + return getattr(self, func_name)(sample_component, resolution_component) def _convolute_delta_any( self, diff --git a/src/easydynamics/convolution/convolution_base.py b/src/easydynamics/convolution/convolution_base.py index f9cfc9fd..3037c649 100644 --- a/src/easydynamics/convolution/convolution_base.py +++ b/src/easydynamics/convolution/convolution_base.py @@ -130,12 +130,12 @@ def energy_with_offset(self) -> sc.Variable: return energy_with_offset @energy_with_offset.setter - def energy_with_offset(self, value: sc.Variable) -> None: + def energy_with_offset(self, _value: sc.Variable) -> None: """Energy with offset is a read-only property derived from energy and energy_offset. Args: - value (sc.Variable): The value to set (ignored). + _value (sc.Variable): The value to set (ignored). Raises: AttributeError: Always raised since energy_with_offset is @@ -192,7 +192,7 @@ def energy_unit(self) -> str: return self._energy_unit @energy_unit.setter - def energy_unit(self, unit_str: str) -> None: + def energy_unit(self, _unit_str: str) -> None: raise AttributeError( f'Unit is read-only. Use convert_unit to change the unit between allowed types ' f'or create a new {self.__class__.__name__} with the desired unit.' diff --git a/src/easydynamics/convolution/numerical_convolution_base.py b/src/easydynamics/convolution/numerical_convolution_base.py index 913726f6..ccbdea57 100644 --- a/src/easydynamics/convolution/numerical_convolution_base.py +++ b/src/easydynamics/convolution/numerical_convolution_base.py @@ -332,7 +332,7 @@ def _create_energy_grid( else: energy_dense_centered = energy_dense - energy_grid = EnergyGrid( + return EnergyGrid( energy_dense=energy_dense, energy_dense_centered=energy_dense_centered, energy_dense_step=energy_dense_step, @@ -340,8 +340,6 @@ def _create_energy_grid( energy_even_length_offset=energy_even_length_offset, ) - return energy_grid - def _check_width_thresholds( self, model: ComponentCollection | ModelComponent, diff --git a/src/easydynamics/experiment/experiment.py b/src/easydynamics/experiment/experiment.py index cfe7dcfb..ad829e37 100644 --- a/src/easydynamics/experiment/experiment.py +++ b/src/easydynamics/experiment/experiment.py @@ -1,7 +1,8 @@ # SPDX-FileCopyrightText: 2026 EasyScience contributors # SPDX-License-Identifier: BSD-3-Clause -import os + +from pathlib import Path import numpy as np import plopp as pp @@ -105,12 +106,12 @@ def binned_data(self) -> sc.DataArray | None: return self._binned_data @binned_data.setter - def binned_data(self, value: sc.DataArray) -> None: + def binned_data(self, _value: sc.DataArray) -> None: """Set the binned dataset associated with this experiment. Read- only property. Use rebin() to rebin the data instead. Args: - value (sc.DataArray): The new binned dataset to associate + _value (sc.DataArray): The new binned dataset to associate with this experiment (ignored) Raises: @@ -131,12 +132,12 @@ def Q(self) -> sc.Variable | None: return self._binned_data.coords['Q'] @Q.setter - def Q(self, value: sc.Variable) -> None: + def Q(self, _value: sc.Variable) -> None: """Set the Q values for the dataset. Q is a read-only property derived from the data, so this setter raises an error. Args: - value (sc.Variable): The new Q values to set (ignored) + _value (sc.Variable): The new Q values to set (ignored) Raises: AttributeError: Always, since Q is read-only. @@ -156,12 +157,12 @@ def energy(self) -> sc.Variable | None: return self._binned_data.coords['energy'] @energy.setter - def energy(self, value: sc.Variable) -> None: + def energy(self, _value: sc.Variable) -> None: """Set the energy values for the dataset. Energy is a read-only property derived from the data, so this setter raises an error. Args: - value (sc.Variable): The new energy values to set (ignored) + _value (sc.Variable): The new energy values to set (ignored) Raises: AttributeError: Always, since energy is read-only. @@ -197,8 +198,7 @@ def get_masked_energy(self, Q_index: int) -> sc.Variable | None: _, _, _, mask = self._extract_x_y_weights_only_finite(Q_index=Q_index) mask_var = sc.array(dims=['energy'], values=mask) - masked_energy = energy[mask_var] - return masked_energy + return energy[mask_var] ########### # Handle data @@ -256,10 +256,8 @@ def save_hdf5(self, filename: str | None = None) -> None: if self._data is None: raise ValueError('No data to save.') - dir_name = os.path.dirname(filename) - if dir_name: - os.makedirs(dir_name, exist_ok=True) - + path = Path(filename) + path.parent.mkdir(exist_ok=True, parents=True) sc_save_hdf5(self._data, filename) def remove_data(self) -> None: diff --git a/src/easydynamics/sample_model/component_collection.py b/src/easydynamics/sample_model/component_collection.py index c3bd3c56..5f483091 100644 --- a/src/easydynamics/sample_model/component_collection.py +++ b/src/easydynamics/sample_model/component_collection.py @@ -108,12 +108,12 @@ def is_empty(self) -> bool: return not self._components @is_empty.setter - def is_empty(self, value: bool) -> None: + def is_empty(self, _value: bool) -> None: """is_empty is a read-only property that indicates whether the collection has components. Args: - value (bool): The value to set (ignored). + _value (bool): The value to set (ignored). Raises: AttributeError: Always raised since is_empty is read-only. @@ -134,11 +134,11 @@ def unit(self) -> str | sc.Unit | None: return self._unit @unit.setter - def unit(self, unit_str: str) -> None: + def unit(self, _unit_str: str) -> None: """Unit is read-only and cannot be set directly. Args: - unit_str (str): The unit to set (ignored). + _unit_str (str): The unit to set (ignored). Raises: AttributeError: Always raised since unit is read-only. @@ -285,11 +285,11 @@ def is_empty(self) -> bool: return not self._components @is_empty.setter - def is_empty(self, value: bool) -> None: + def is_empty(self, _value: bool) -> None: """is_empty is read-only. Args: - value (bool): ignored. + _value (bool): ignored. Raises: AttributeError: Always raised since is_empty is read-only @@ -411,9 +411,7 @@ def evaluate_component( component = matches[0] - result = component.evaluate(x) - - return result + return component.evaluate(x) def fix_all_parameters(self) -> None: """Fix all free parameters in the model.""" @@ -444,11 +442,10 @@ def __contains__(self, item: str | ModelComponent) -> bool: if isinstance(item, str): # Check by component unique name return any(comp.unique_name == item for comp in self.components) - elif isinstance(item, ModelComponent): + if isinstance(item, ModelComponent): # Check by component instance return any(comp is item for comp in self.components) - else: - return False + return False def __repr__(self) -> str: """Return a string representation of the ComponentCollection. diff --git a/src/easydynamics/sample_model/components/model_component.py b/src/easydynamics/sample_model/components/model_component.py index 7fc63880..bfbd7384 100644 --- a/src/easydynamics/sample_model/components/model_component.py +++ b/src/easydynamics/sample_model/components/model_component.py @@ -46,13 +46,13 @@ def unit(self) -> str: return str(self._unit) @unit.setter - def unit(self, unit_str: str) -> None: + def unit(self, _unit_str: str) -> None: """Unit is read-only. Use convert_unit to change the unit between allowed types or create a new ModelComponent with the desired unit. Args: - unit_str (str): The new unit to set. + _unit_str (str): The new unit to set. Raises: AttributeError: Always raised since unit is read-only. diff --git a/src/easydynamics/sample_model/components/polynomial.py b/src/easydynamics/sample_model/components/polynomial.py index 446c15e1..340ca537 100644 --- a/src/easydynamics/sample_model/components/polynomial.py +++ b/src/easydynamics/sample_model/components/polynomial.py @@ -131,8 +131,7 @@ def coefficient_values(self) -> list[float]: Returns: list[float]: The coefficient values of the polynomial. """ - coefficient_list = [param.value for param in self._coefficients] - return coefficient_list + return [param.value for param in self._coefficients] def evaluate(self, x: Numeric | list | np.ndarray | sc.Variable | sc.DataArray) -> np.ndarray: r"""Evaluate the Polynomial at the given x values. @@ -177,20 +176,20 @@ def degree(self) -> int: return len(self._coefficients) - 1 @degree.setter - def degree(self, value: int) -> None: + def degree(self, _value: int) -> None: """The degree is determined by the number of coefficients and cannot be set directly. Args: - value (int): The new degree of the polynomial. + _value (int): The new degree of the polynomial. Raises: AttributeError: Always raised since degree cannot be set directly. """ raise AttributeError( - 'The degree of the polynomial is determined by the number of coefficients \ - and cannot be set directly.' + 'The degree of the polynomial is determined by the number of coefficients ' + 'and cannot be set directly.' ) def get_all_variables(self) -> list[DescriptorBase]: @@ -234,8 +233,10 @@ def __repr__(self) -> str: """ coeffs_str = ', '.join(f'{param.name}={param.value}' for param in self._coefficients) - return f'Polynomial(unique_name = {self.unique_name}, \ - unit = {self._unit},\n coefficients = [{coeffs_str}])' + return ( + f'Polynomial(unique_name = {self.unique_name}, ' + f'unit = {self._unit},\n coefficients = [{coeffs_str}])' + ) # from typing import Callable, Dict diff --git a/src/easydynamics/sample_model/diffusion_model/brownian_translational_diffusion.py b/src/easydynamics/sample_model/diffusion_model/brownian_translational_diffusion.py index dfeac401..f9aa17d3 100644 --- a/src/easydynamics/sample_model/diffusion_model/brownian_translational_diffusion.py +++ b/src/easydynamics/sample_model/diffusion_model/brownian_translational_diffusion.py @@ -139,9 +139,7 @@ def calculate_width(self, Q: Q_type) -> np.ndarray: unit_conversion_factor = self._hbar * self.diffusion_coefficient / (self._angstrom**2) unit_conversion_factor.convert_unit(self.unit) - width = Q**2 * unit_conversion_factor.value - - return width + return Q**2 * unit_conversion_factor.value def calculate_EISF(self, Q: Q_type) -> np.ndarray: """Calculate the Elastic Incoherent Structure Factor (EISF) for @@ -155,8 +153,7 @@ def calculate_EISF(self, Q: Q_type) -> np.ndarray: np.ndarray: EISF values (dimensionless). """ Q = _validate_and_convert_Q(Q) - EISF = np.zeros_like(Q) - return EISF + return np.zeros_like(Q) def calculate_QISF(self, Q: Q_type) -> np.ndarray: """Calculate the Quasi-Elastic Incoherent Structure Factor @@ -170,8 +167,7 @@ def calculate_QISF(self, Q: Q_type) -> np.ndarray: """ Q = _validate_and_convert_Q(Q) - QISF = np.ones_like(Q) - return QISF + return np.ones_like(Q) def create_component_collections( self, 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 1721fdc8..6360ca52 100644 --- a/src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py +++ b/src/easydynamics/sample_model/diffusion_model/diffusion_model_base.py @@ -69,13 +69,13 @@ def unit(self) -> str | sc.Unit | None: return str(self._unit) @unit.setter - def unit(self, unit_str: str) -> None: + def unit(self, _unit_str: str) -> None: """The unit of the energy axis is read-only. To change the unit, use convert_unit or create a new DiffusionModel with the desired unit. Args: - unit_str (str): The new unit to set (ignored) + _unit_str (str): The new unit to set (ignored) Raises: AttributeError: Always, since the unit is read-only. diff --git a/src/easydynamics/sample_model/diffusion_model/jump_translational_diffusion.py b/src/easydynamics/sample_model/diffusion_model/jump_translational_diffusion.py index f306aae4..888a0ad5 100644 --- a/src/easydynamics/sample_model/diffusion_model/jump_translational_diffusion.py +++ b/src/easydynamics/sample_model/diffusion_model/jump_translational_diffusion.py @@ -195,8 +195,7 @@ def calculate_width(self, Q: Q_type) -> np.ndarray: denominator = 1 + unit_conversion_factor_denominator.value * Q**2 - width = numerator / denominator - return width + return numerator / denominator def calculate_EISF(self, Q: Q_type) -> np.ndarray: """Calculate the Elastic Incoherent Structure Factor (EISF). @@ -209,8 +208,7 @@ def calculate_EISF(self, Q: Q_type) -> np.ndarray: np.ndarray: EISF values (dimensionless). """ Q = _validate_and_convert_Q(Q) - EISF = np.zeros_like(Q) - return EISF + return np.zeros_like(Q) def calculate_QISF(self, Q: Q_type) -> np.ndarray: """Calculate the Quasi-Elastic Incoherent Structure Factor @@ -223,8 +221,7 @@ def calculate_QISF(self, Q: Q_type) -> np.ndarray: np.ndarray: QISF values (dimensionless). """ Q = _validate_and_convert_Q(Q) - QISF = np.ones_like(Q) - return QISF + return np.ones_like(Q) def create_component_collections( self, diff --git a/src/easydynamics/sample_model/instrument_model.py b/src/easydynamics/sample_model/instrument_model.py index 3023e43a..6ec8f1d5 100644 --- a/src/easydynamics/sample_model/instrument_model.py +++ b/src/easydynamics/sample_model/instrument_model.py @@ -212,14 +212,14 @@ def unit(self) -> str | sc.Unit: return self._unit @unit.setter - def unit(self, unit_str: str) -> None: + def unit(self, _unit_str: str) -> None: """Set the unit of the InstrumentModel. The unit is read-only and cannot be set directly. Use convert_unit to change the unit between allowed types or create a new InstrumentModel with the desired unit. Args: - unit_str (str): The new unit for the InstrumentModel + _unit_str (str): The new unit for the InstrumentModel (ignored) Raises: diff --git a/src/easydynamics/sample_model/model_base.py b/src/easydynamics/sample_model/model_base.py index 6c1392ea..0bb95860 100644 --- a/src/easydynamics/sample_model/model_base.py +++ b/src/easydynamics/sample_model/model_base.py @@ -96,9 +96,7 @@ def evaluate( 'No components in the model to evaluate. ' 'Run generate_component_collections() first' ) - y = [collection.evaluate(x) for collection in self._component_collections] - - return y + return [collection.evaluate(x) for collection in self._component_collections] # ------------------------------------------------------------------ # Component management @@ -145,11 +143,11 @@ def unit(self) -> str | sc.Unit | None: return self._unit @unit.setter - def unit(self, unit_str: str) -> None: + def unit(self, _unit_str: str) -> None: """Unit is read-only and cannot be set directly. Args: - unit_str (str): The new unit to set (ignored). + _unit_str (str): The new unit to set (ignored). Raises: AttributeError: Always raised to indicate that the unit is diff --git a/src/easydynamics/sample_model/sample_model.py b/src/easydynamics/sample_model/sample_model.py index b9947712..d6c63492 100644 --- a/src/easydynamics/sample_model/sample_model.py +++ b/src/easydynamics/sample_model/sample_model.py @@ -261,11 +261,11 @@ def temperature_unit(self) -> str | sc.Unit: return self._temperature_unit @temperature_unit.setter - def temperature_unit(self, value: str | sc.Unit) -> None: + def temperature_unit(self, _value: str | sc.Unit) -> None: """The temperature unit of the SampleModel is read-only. Args: - value (str | sc.Unit): The unit to set for the temperature + _value (str | sc.Unit): The unit to set for the temperature Parameter. Raises: diff --git a/src/easydynamics/utils/detailed_balance.py b/src/easydynamics/utils/detailed_balance.py index f61f4349..cd8ff347 100644 --- a/src/easydynamics/utils/detailed_balance.py +++ b/src/easydynamics/utils/detailed_balance.py @@ -145,8 +145,7 @@ def detailed_balance_factor( raise ZeroDivisionError('Cannot divide by T when T = 0.') DBF = sc.where(energy < 0.0 * energy.unit, 0.0 * energy.unit, energy) - DBF_values = np.array([DBF.value]) if DBF.sizes == {} else DBF.values - return DBF_values + return np.array([DBF.value]) if DBF.sizes == {} else DBF.values # Now work with finite temperatures. # Here, it helps to work with dimensionless x = energy/(kB*T), @@ -179,8 +178,7 @@ def detailed_balance_factor( DBF = DBF * (kB * temperature) DBF = sc.to_unit(DBF, unit=energy.unit) - DBF_values = np.array([DBF.value]) if DBF.sizes == {} else DBF.values - return DBF_values + return np.array([DBF.value]) if DBF.sizes == {} else DBF.values def _convert_to_scipp_variable( @@ -225,10 +223,7 @@ def _convert_to_scipp_variable( else: if name == 'energy': raise TypeError(f'{name} must be a number, list, numpy array or scipp Variable') - else: - raise TypeError( - f'{name} must be a number, list, numpy array, Parameter or scipp Variable' - ) + raise TypeError(f'{name} must be a number, list, numpy array, Parameter or scipp Variable') # Create appropriate scipp variable based on shape if array_value.shape == () or (array_value.shape == (1,)): diff --git a/src/easydynamics/utils/utils.py b/src/easydynamics/utils/utils.py index 80a90712..7b9134bc 100644 --- a/src/easydynamics/utils/utils.py +++ b/src/easydynamics/utils/utils.py @@ -88,9 +88,8 @@ def _in_notebook() -> bool: shell = get_ipython().__class__.__name__ if shell == 'ZMQInteractiveShell': return True # Jupyter notebook or JupyterLab - elif shell == 'TerminalInteractiveShell': + if shell == 'TerminalInteractiveShell': return False # Terminal IPython - else: - return False + return False except (NameError, ImportError): return False # Standard Python (no IPython) diff --git a/tests/unit/easydynamics/analysis/test_analysis.py b/tests/unit/easydynamics/analysis/test_analysis.py index b62dc2b6..4911f8ff 100644 --- a/tests/unit/easydynamics/analysis/test_analysis.py +++ b/tests/unit/easydynamics/analysis/test_analysis.py @@ -33,7 +33,7 @@ def analysis(self): sample_model = SampleModel(components=Gaussian(), display_name='Gaussian') instrument_model = InstrumentModel() - analysis = Analysis( + return Analysis( display_name='TestAnalysis', experiment=experiment, sample_model=sample_model, @@ -41,8 +41,6 @@ def analysis(self): extra_parameters=None, ) - return analysis - def test_init(self, analysis): # WHEN THEN diff --git a/tests/unit/easydynamics/analysis/test_analysis1d.py b/tests/unit/easydynamics/analysis/test_analysis1d.py index 40d73326..36087b82 100644 --- a/tests/unit/easydynamics/analysis/test_analysis1d.py +++ b/tests/unit/easydynamics/analysis/test_analysis1d.py @@ -36,7 +36,7 @@ def analysis1d(self): sample_model = SampleModel(components=Gaussian()) instrument_model = InstrumentModel() - analysis1d = Analysis1d( + return Analysis1d( display_name='TestAnalysis', experiment=experiment, sample_model=sample_model, @@ -45,8 +45,6 @@ def analysis1d(self): extra_parameters=None, ) - return analysis1d - def test_init(self, analysis1d): # WHEN THEN diff --git a/tests/unit/easydynamics/analysis/test_analysis_base.py b/tests/unit/easydynamics/analysis/test_analysis_base.py index 0869ab80..4b47c59e 100644 --- a/tests/unit/easydynamics/analysis/test_analysis_base.py +++ b/tests/unit/easydynamics/analysis/test_analysis_base.py @@ -20,13 +20,12 @@ def analysis_base(self): experiment = Experiment() sample_model = SampleModel() instrument_model = InstrumentModel() - analysis_base = AnalysisBase( + return AnalysisBase( display_name='TestAnalysis', experiment=experiment, sample_model=sample_model, instrument_model=instrument_model, ) - return analysis_base def test_init(self, analysis_base): # WHEN THEN diff --git a/tests/unit/easydynamics/convolution/test_analytical_convolution.py b/tests/unit/easydynamics/convolution/test_analytical_convolution.py index 06d76431..162a920b 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): + def mock_convolute_analytic_pair(sample_component, resolution_component): # noqa: ARG001 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): + def mock_convolute_analytic_pair(sample_component, resolution_component): # noqa: ARG001 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 9151409e..468df680 100644 --- a/tests/unit/easydynamics/convolution/test_convolution.py +++ b/tests/unit/easydynamics/convolution/test_convolution.py @@ -44,12 +44,11 @@ def default_convolution(self): Gaussian(display_name='GaussianRes', area=3.0, center=0.2, width=0.5) ) - conv = Convolution( + return Convolution( energy=energy, sample_components=sample_components, resolution_components=resolution_components, ) - return conv @pytest.fixture def convolution_with_components(self): @@ -60,12 +59,11 @@ def convolution_with_components(self): display_name='GaussianRes', area=3.0, center=0.2, width=0.5 ) - conv = Convolution( + return Convolution( energy=energy, sample_components=sample_components, resolution_components=resolution_components, ) - return conv def test_init(self, default_convolution): "Test initialization of Convolution with default parameters." diff --git a/tests/unit/easydynamics/experiment/test_experiment.py b/tests/unit/easydynamics/experiment/test_experiment.py index b6efee97..4568580e 100644 --- a/tests/unit/easydynamics/experiment/test_experiment.py +++ b/tests/unit/easydynamics/experiment/test_experiment.py @@ -20,8 +20,7 @@ def experiment(self): values = sc.array(dims=['Q', 'energy'], values=np.ones((10, 11))) data = sc.DataArray(data=values, coords={'Q': Q, 'energy': energy}) - experiment = Experiment(display_name='test_experiment', data=data) - return experiment + return Experiment(display_name='test_experiment', data=data) @pytest.fixture def experiment_with_data(self): @@ -36,9 +35,7 @@ def experiment_with_data(self): data_array = sc.DataArray(data=data, coords={'Q': Q, 'energy': energy}) - experiment = Experiment(data=data_array) - - return experiment + return Experiment(data=data_array) ############## # test init diff --git a/tests/unit/easydynamics/sample_model/components/test_model_component.py b/tests/unit/easydynamics/sample_model/components/test_model_component.py index 93e42bc0..9e47d4e9 100644 --- a/tests/unit/easydynamics/sample_model/components/test_model_component.py +++ b/tests/unit/easydynamics/sample_model/components/test_model_component.py @@ -66,19 +66,17 @@ def test_repr(self, dummy): assert 'DummyComponent' in repr_str @pytest.mark.parametrize( - 'case, x_input, expected_array', + 'x_input, expected_array', [ - ('python_scalar', 5.0, np.array([5.0])), - ('python_list', [1.0, 2.0, 3.0], np.array([1.0, 2.0, 3.0])), - ('numpy_array', np.array([1.0, 2.0, 3.0]), np.array([1.0, 2.0, 3.0])), - ('scipp_scalar', sc.scalar(5.0, unit='meV'), np.array([5.0])), + (5.0, np.array([5.0])), + ([1.0, 2.0, 3.0], np.array([1.0, 2.0, 3.0])), + (np.array([1.0, 2.0, 3.0]), np.array([1.0, 2.0, 3.0])), + (sc.scalar(5.0, unit='meV'), np.array([5.0])), ( - 'scipp_array', sc.array(dims=['x'], values=[1.0, 2.0, 3.0], unit='meV'), np.array([1.0, 2.0, 3.0]), ), ( - 'scipp_dataarray', sc.DataArray( data=sc.array(dims=['x'], values=[10.0, 20.0, 30.0]), coords={'x': sc.array(dims=['x'], values=[1.0, 2.0, 3.0], unit='meV')}, @@ -95,7 +93,7 @@ def test_repr(self, dummy): 'scipp_dataarray', ], ) - def test_prepare_x_for_evaluate_various_inputs(self, dummy, case, x_input, expected_array): + def test_prepare_x_for_evaluate_various_inputs(self, dummy, x_input, expected_array): x_prepared = dummy._prepare_x_for_evaluate(x_input) assert isinstance(x_prepared, np.ndarray) diff --git a/tests/unit/easydynamics/sample_model/test_background_model.py b/tests/unit/easydynamics/sample_model/test_background_model.py index 6e1a1315..cacf1198 100644 --- a/tests/unit/easydynamics/sample_model/test_background_model.py +++ b/tests/unit/easydynamics/sample_model/test_background_model.py @@ -30,15 +30,13 @@ def background_model(self): component_collection = ComponentCollection() component_collection.append_component(component1) component_collection.append_component(component2) - background_model = BackgroundModel( + return BackgroundModel( display_name='InitModel', components=component_collection, unit='meV', Q=np.array([1.0, 2.0, 3.0]), ) - return background_model - def test_init(self, background_model): # WHEN THEN model = background_model diff --git a/tests/unit/easydynamics/sample_model/test_component_collection.py b/tests/unit/easydynamics/sample_model/test_component_collection.py index 378f0abb..15ea38ba 100644 --- a/tests/unit/easydynamics/sample_model/test_component_collection.py +++ b/tests/unit/easydynamics/sample_model/test_component_collection.py @@ -211,7 +211,7 @@ def test_convert_unit_failure_rolls_back(self, component_collection): # WHEN THEN # Introduce a faulty component that will fail conversion class FaultyComponent(Gaussian): - def convert_unit(self, unit: str) -> None: + def convert_unit(self, _unit: str) -> None: raise RuntimeError('Conversion failed.') faulty_component = FaultyComponent( diff --git a/tests/unit/easydynamics/sample_model/test_instrument_model.py b/tests/unit/easydynamics/sample_model/test_instrument_model.py index cdf5b48b..4ca1daae 100644 --- a/tests/unit/easydynamics/sample_model/test_instrument_model.py +++ b/tests/unit/easydynamics/sample_model/test_instrument_model.py @@ -25,15 +25,13 @@ def instrument_model(self): component2 = Gaussian() resolution_model = ResolutionModel(components=component2, Q=Q) - instrument_model = InstrumentModel( + return InstrumentModel( display_name='TestInstrumentModel', background_model=background_model, resolution_model=resolution_model, Q=Q, ) - return instrument_model - @pytest.fixture def instrument_model_without_Q(self): component1 = Polynomial(coefficients=[1.0, 2.0]) @@ -42,24 +40,21 @@ def instrument_model_without_Q(self): component2 = Gaussian() resolution_model = ResolutionModel(components=component2) - instrument_model_without_Q = InstrumentModel( + return InstrumentModel( display_name='TestInstrumentModel', background_model=background_model, resolution_model=resolution_model, ) - return instrument_model_without_Q @pytest.fixture def resolution_model(self): component = Gaussian() - resolution_model = ResolutionModel(components=component) - return resolution_model + return ResolutionModel(components=component) @pytest.fixture def background_model(self): component = Polynomial(coefficients=[1.0, 2.0]) - background_model = BackgroundModel(components=component) - return background_model + return BackgroundModel(components=component) def test_init(self, instrument_model): # WHEN THEN diff --git a/tests/unit/easydynamics/sample_model/test_model_base.py b/tests/unit/easydynamics/sample_model/test_model_base.py index 5bb47613..41f1cf59 100644 --- a/tests/unit/easydynamics/sample_model/test_model_base.py +++ b/tests/unit/easydynamics/sample_model/test_model_base.py @@ -34,15 +34,13 @@ def model_base(self): component_collection = ComponentCollection() component_collection.append_component(component1) component_collection.append_component(component2) - model_base = ModelBase( + return ModelBase( display_name='InitModel', components=component_collection, unit='meV', Q=np.array([1.0, 2.0, 3.0]), ) - return model_base - def test_init(self, model_base): # WHEN THEN model = model_base diff --git a/tests/unit/easydynamics/sample_model/test_resolution_model.py b/tests/unit/easydynamics/sample_model/test_resolution_model.py index 2df07a53..92f8a391 100644 --- a/tests/unit/easydynamics/sample_model/test_resolution_model.py +++ b/tests/unit/easydynamics/sample_model/test_resolution_model.py @@ -32,15 +32,13 @@ def resolution_model(self): component_collection = ComponentCollection() component_collection.append_component(component1) component_collection.append_component(component2) - resolution_model = ResolutionModel( + return ResolutionModel( display_name='InitModel', components=component_collection, unit='meV', Q=np.array([1.0, 2.0, 3.0]), ) - return resolution_model - def test_init(self, resolution_model): # WHEN THEN model = resolution_model diff --git a/tests/unit/easydynamics/sample_model/test_sample_model.py b/tests/unit/easydynamics/sample_model/test_sample_model.py index 673368e8..6c20f0b0 100644 --- a/tests/unit/easydynamics/sample_model/test_sample_model.py +++ b/tests/unit/easydynamics/sample_model/test_sample_model.py @@ -44,7 +44,7 @@ def sample_model(self): display_name='DiffusionModel', unique_name='DiffusionModel' ) - sample_model = SampleModel( + return SampleModel( display_name='InitModel', components=component_collection, diffusion_models=diffusion_model, @@ -53,8 +53,6 @@ def sample_model(self): temperature=10.0, ) - return sample_model - def test_init(self, sample_model): # WHEN THEN diff --git a/tests/unit/easydynamics/utils/test_detailed_balance.py b/tests/unit/easydynamics/utils/test_detailed_balance.py index 06aa7f02..7662dff3 100644 --- a/tests/unit/easydynamics/utils/test_detailed_balance.py +++ b/tests/unit/easydynamics/utils/test_detailed_balance.py @@ -24,7 +24,7 @@ def test_energy_unit_not_string_error(self): with pytest.raises(TypeError, match='energy_unit must be a string.'): detailed_balance_factor(energy, T, energy_unit=energy_unit) - @pytest.mark.parametrize('temperature_unit', [5, 5.0, dict(), list()]) + @pytest.mark.parametrize('temperature_unit', [5, 5.0, {}, []]) def test_temperature_unit_not_string_error(self, temperature_unit): # When energy = 2.0 diff --git a/tests/unit/easydynamics/utils/test_utils.py b/tests/unit/easydynamics/utils/test_utils.py index e5a2e9e9..7aa72a78 100644 --- a/tests/unit/easydynamics/utils/test_utils.py +++ b/tests/unit/easydynamics/utils/test_utils.py @@ -166,7 +166,7 @@ def test_in_notebook_returns_false_when_no_ipython(self, monkeypatch): available.""" # WHEN - def raise_import_error(*args, **kwargs): + def raise_import_error(*args, **kwargs): # noqa: ARG001 raise ImportError # THEN