[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

scripts/jupyter_notebooks/gpsans_spice_pixel_map_template.py

@@ -98,7 +98,7 @@ def show_calibration_stage1(raw_flood_ws_name, database_file):
     # Plot flood workspace raw and calibrated
     print("#####\n\nCompare applying the calibration to flood (stage 1)")
 
-    calibrated_flood_ws_name = f'demo_calibrated1_flood_{raw_flood_ws_name.split("flood_")[1]}'
+    calibrated_flood_ws_name = f"demo_calibrated1_flood_{raw_flood_ws_name.split('flood_')[1]}"
     apply_calibrations(
         raw_flood_ws_name,
         output_workspace=calibrated_flood_ws_name,

src/drtsans/auto_wedge.py

@@ -501,8 +501,7 @@ def _estimatePeakParameters(intensity, azimuthal, azimuthal_start, window_half_w
             break
     # output
     print(
-        f"[WEDGE FIT] azimuthal: {azimuthal_new}, {azimuthal_last} with "
-        f"left and right as {left_index}, {right_index}"
+        f"[WEDGE FIT] azimuthal: {azimuthal_new}, {azimuthal_last} with left and right as {left_index}, {right_index}"
     )
 
     # now use the first two moments of the data within the window to give an improved center position (first moment)
@@ -837,7 +836,7 @@ def _fitQAndAzimuthal(
                 fit_result_dict[index]["error"] = error_reason
                 continue
             else:
-                fitted_peaks_message += f"spectrum {index-1}: Fitted peaks: {newlyFittedPeaks}\n"
+                fitted_peaks_message += f"spectrum {index - 1}: Fitted peaks: {newlyFittedPeaks}\n"
             for i in range(len(peakResults)):
                 peakResults[i].append(newlyFittedPeaks[i])
             q_centers_used.append(q_center)

src/drtsans/dataobjects.py

@@ -619,10 +619,10 @@ def __new__(cls, intensity, error, qx, qy, delta_qx=None, delta_qy=None, wavelen
 
             # Sanity check
             assert qx.shape == intensity.shape, (
-                f"qx and intensity must have same shapes.  " f"It is not now: {qx.shape} vs {intensity.shape}"
+                f"qx and intensity must have same shapes.  It is not now: {qx.shape} vs {intensity.shape}"
             )
             assert qy.shape == intensity.shape, (
-                f"qy and intensity must have same shapes.  " f"It is not now: {qy.shape} vs {intensity.shape}"
+                f"qy and intensity must have same shapes.  It is not now: {qy.shape} vs {intensity.shape}"
             )
 
         # pass everything to namedtuple

src/drtsans/detector.py

@@ -228,7 +228,7 @@ def _detector_first_ws_index(self, first_det_id):
                 self.first_index = ws_index
                 break
         else:
-            raise ValueError("Iterared WS and did not find first det id = " "{}".format(first_det_id))
+            raise ValueError("Iterared WS and did not find first det id = {}".format(first_det_id))
 
     def masked_ws_indices(self):
         """
@@ -256,7 +256,7 @@ def monitor_indices(self):
         return np.array([])
 
     def __str__(self):
-        return "Component: {} with {} pixels (dim x={}, dim y={})." " First index = {}.".format(
+        return "Component: {} with {} pixels (dim x={}, dim y={}). First index = {}.".format(
             self._component_name,
             self.dims,
             self.dim_x,

src/drtsans/determine_bins.py

@@ -31,7 +31,7 @@ def determine_1d_linear_bins(x_min, x_max, bins):
     # Check input x min and x max
     if x_min is None or x_max is None or x_min >= x_max:
         raise RuntimeError(
-            "x min {} and x max {} must not be None and x min shall be less than x max" "".format(x_min, x_max)
+            "x min {} and x max {} must not be None and x min shall be less than x max".format(x_min, x_max)
         )
     # force the number of bins to be an integer and error check it
     bins = int(bins)
@@ -104,9 +104,7 @@ def determine_1d_log_bins(x_min, x_max, decade_on_center, n_bins_per_decade=None
 
         # case that is not supported
         if decade_on_center:
-            assert n_bins_per_decade is not None, (
-                "For option decade_on_center, number of bins per decade " "is required"
-            )
+            assert n_bins_per_decade is not None, "For option decade_on_center, number of bins per decade is required"
         x_ref = x_min
 
         # calculate bin step size

src/drtsans/files/hdf5_rw.py

@@ -79,7 +79,7 @@ def match(self, other_node):
         # compare class type
         if not isinstance(other_node, type(self)):
             raise TypeError(
-                "Try to match instance of class {} (other) to {} (self)" "".format(type(other_node), type(self))
+                "Try to match instance of class {} (other) to {} (self)".format(type(other_node), type(self))
             )
 
         # compare name
@@ -89,14 +89,14 @@ def match(self, other_node):
         # compare attributes
         if set(self._attributes.keys()) != set(other_node.attributes.keys()):
             print(
-                "Data node {} Attributes are not same:\nself - other = {}]\nother - self = {}" "".format(
+                "Data node {} Attributes are not same:\nself - other = {}]\nother - self = {}".format(
                     self.name,
                     set(self._attributes.keys()) - set(other_node.attributes.keys()),
                     set(other_node.attributes.keys()) - set(self._attributes.keys()),
                 )
             )
             raise KeyError(
-                "Data node {} Attributes are not same:\nself - other = {}]\nother - self = {}" "".format(
+                "Data node {} Attributes are not same:\nself - other = {}]\nother - self = {}".format(
                     self.name,
                     set(self._attributes.keys()) - set(other_node.attributes.keys()),
                     set(other_node.attributes.keys()) - set(self._attributes.keys()),
@@ -107,7 +107,7 @@ def match(self, other_node):
         error_msg = ""
         for attr_name in self._attributes.keys():
             if self._attributes[attr_name] != other_node.attributes[attr_name]:
-                error_msg += "Mismatch attribute {} value: self = {}, other = {}" "".format(
+                error_msg += "Mismatch attribute {} value: self = {}, other = {}".format(
                     attr_name,
                     self._attributes[attr_name],
                     other_node.attributes[attr_name],
@@ -186,7 +186,7 @@ def write_attributes(self, curr_entry):
             except TypeError as type_error:
                 print(f"[ERROR] {self._name}-node attribute {attr_name} is of type {type(attr_name)}")
                 raise TypeError(
-                    f"[ERROR] {self._name}-node attribute {attr_name} is of type " f"{type(attr_name)}: {type_error}"
+                    f"[ERROR] {self._name}-node attribute {attr_name} is of type {type(attr_name)}: {type_error}"
                 )
 
 

src/drtsans/files/log_h5_reader.py

@@ -76,7 +76,7 @@ def compare_reduced_iq(test_log_file, gold_log_file, title: str, prefix: str):
 
     # Output error message
     if test_exception:
-        base_name = f'{prefix}{os.path.basename(test_log_file).split(".")[0]}'
+        base_name = f"{prefix}{os.path.basename(test_log_file).split('.')[0]}"
         report_difference(
             (test_q_vec, test_intensity_vec),
             (gold_q_vec, gold_intensity_vec),
@@ -211,7 +211,7 @@ def verify_cg2_reduction_results(sample_names, output_dir, gold_path, title, pre
         try:
             compare_reduced_iq(output_log_file, gold_log_file, title_i, prefix)
         except AssertionError as unmatched_error:
-            unmatched_errors = "Testing output {} is different from gold result {}:\n{}" "".format(
+            unmatched_errors = "Testing output {} is different from gold result {}:\n{}".format(
                 output_log_file, gold_log_file, unmatched_error
             )
     # END-FOR

src/drtsans/geometry.py

@@ -131,7 +131,7 @@ def bank_workspace_index_range(input_workspace, component=""):
     for i in range(input_workspace.getNumberHistograms()):
         ids = input_workspace.getSpectrum(i).getDetectorIDs()
         if len(ids) > 1:
-            raise RuntimeError("do not know how to work with more than one " "detector per spectrum ({})".format(ids))
+            raise RuntimeError("do not know how to work with more than one detector per spectrum ({})".format(ids))
         if ids[0] == detector_id_first:
             first = i
             break
@@ -786,7 +786,7 @@ def translate_sample_by_z(workspace, z):
         )
         workspace = mtd[ws_name]
         logger.debug(
-            "Instrument sample position is moved to {}" "".format(workspace.getInstrument().getSample().getPos())
+            "Instrument sample position is moved to {}".format(workspace.getInstrument().getSample().getPos())
         )
 
     # update the appropriate log
@@ -836,7 +836,7 @@ def translate_detector_by_z(input_workspace, z=None, relative=True):
         update_log = True
         if (not relative) or (z != 0.0):
             logger.debug(
-                "Moving detector along Z = {}  is relative = {} to component {}" "".format(
+                "Moving detector along Z = {}  is relative = {} to component {}".format(
                     z, relative, main_detector_name(input_workspace)
                 )
             )

src/drtsans/iq.py

@@ -117,14 +117,14 @@ def valid_wedge(min_angle, max_angle) -> List[Tuple[float, float]]:
         if diff < 180.0:
             return [(min_angle, max_angle)]
         raise ValueError(
-            "wedge angle is greater than 180 degrees: {:.1f} - {:.1f} = {:.1f} < 180" "".format(
+            "wedge angle is greater than 180 degrees: {:.1f} - {:.1f} = {:.1f} < 180".format(
                 max_angle, min_angle, diff
             )
         )
     diff = min_angle - max_angle
     if diff <= 180:
         raise ValueError(
-            "wedge angle is greater than 180 degrees: {:.1f} - {:.1f} = {:.1f} <= 180" "".format(
+            "wedge angle is greater than 180 degrees: {:.1f} - {:.1f} = {:.1f} <= 180".format(
                 min_angle, max_angle, diff
             )
         )

src/drtsans/momentum_transfer.py

@@ -83,7 +83,7 @@ def convert_to_q(ws, mode, resolution_function=None, **kwargs):
     wsh = mtd[str(ws)]
     if wsh.getAxis(0).getUnit().unitID() != "Wavelength":
         raise RuntimeError(
-            "Input workspace {} for calculate Q and resolution must be in unit Wavelength but not {}" "".format(
+            "Input workspace {} for calculate Q and resolution must be in unit Wavelength but not {}".format(
                 wsh, wsh.getAxis(0).getUnit().unitID()
             )
         )

src/drtsans/mono/biosans/api.py

@@ -1516,8 +1516,8 @@ def _prepare_sample_transmission_ws(_sample_transmission):
         if debug_output:
             from mantid.simpleapi import SaveNexusProcessed
 
-            main_name = f'{form_output_name(processed_data_main).split(".")[0]}.nxs'
-            wing_name = f'{form_output_name(processed_data_wing).split(".")[0]}.nxs'
+            main_name = f"{form_output_name(processed_data_main).split('.')[0]}.nxs"
+            wing_name = f"{form_output_name(processed_data_wing).split('.')[0]}.nxs"
             # remove history to write less data and speed up I/O
             if reduction_config["removeAlgorithmHistory"]:
                 RemoveWorkspaceHistory(processed_data_main)
@@ -1536,7 +1536,7 @@ def _prepare_sample_transmission_ws(_sample_transmission):
                 backend="mpl",
             )  # , imshow_kwargs={'norm': LogNorm(vmin=1)})
             if reduction_config["has_midrange_detector"]:
-                midrange_name = f'{form_output_name(processed_data_midrange).split(".")[0]}.nxs'
+                midrange_name = f"{form_output_name(processed_data_midrange).split('.')[0]}.nxs"
                 # remove history to write less data and speed up I/O
                 if reduction_config["removeAlgorithmHistory"]:
                     RemoveWorkspaceHistory(processed_data_midrange)

src/drtsans/mono/biosans/cg3_spice_to_nexus.py

@@ -126,7 +126,7 @@ def get_pid_range(self, bank_id):
 
         # Check input valid
         if bank_id < 1 or bank_id > self.num_banks:
-            raise RuntimeError(f"CG3 (BioSANS) has 88 banks indexed from 1 to 88. " f"Bank {bank_id} is out of range.")
+            raise RuntimeError(f"CG3 (BioSANS) has 88 banks indexed from 1 to 88. Bank {bank_id} is out of range.")
 
         # calculate starting PID
         if bank_id <= 24:
@@ -212,7 +212,7 @@ def convert_spice_to_nexus(
             os.mkdir(output_dir)
         except (OSError, IOError) as dir_err:
             raise RuntimeError(
-                f"Output directory {output_dir} doesn't exist." f"Unable to create {output_dir} due to {dir_err}"
+                f"Output directory {output_dir} doesn't exist.Unable to create {output_dir} due to {dir_err}"
             )
 
     # output file name

src/drtsans/mono/convert_xml_to_nexus.py

@@ -224,7 +224,7 @@ def mask_spice_detector_pixels(self, pixel_index_list: List[int]):
                 self._spice_detector_counts[pid] = 0
             except IndexError as index_error:
                 raise RuntimeError(
-                    f"Pixel ID {pid} is out of range {self._spice_detector_counts.shape}. " f"FYI: {index_error}"
+                    f"Pixel ID {pid} is out of range {self._spice_detector_counts.shape}. FYI: {index_error}"
                 )
 
     @staticmethod
@@ -293,7 +293,7 @@ def _retrieve_meta_data(spice_file_name, das_spice_log_map):
                     # check unit
                     if unit != default_unit:
                         raise RuntimeError(
-                            f"SPICE log {spice_log_name} has unit {unit} different from " f"expected {default_unit}"
+                            f"SPICE log {spice_log_name} has unit {unit} different from expected {default_unit}"
                         )
 
                 das_log_values[nexus_log_name] = value, unit

src/drtsans/mono/gpsans/api.py

@@ -321,9 +321,7 @@ def load_all_files(
                 smearing_pixel_size_y=smearing_pixel_size_y_dict[meta_data.SAMPLE],
             )
             logger.information(
-                "[META] Wavelength range is from {} to {}" "".format(
-                    mtd[ws_name].readX(0)[0], mtd[ws_name].readX(0)[1]
-                )
+                "[META] Wavelength range is from {} to {}".format(mtd[ws_name].readX(0)[0], mtd[ws_name].readX(0)[1])
             )
             # Apply mask
             for btp_params in default_mask:
@@ -820,7 +818,7 @@ def prepare_data_workspaces(
         mask_btp = dict()
     if debug:
         # output masking information
-        logger.notice(f"mask panel: {mask_panel}\n" f"mask ws   : {str(mask_ws)}\n" f"mask btp  : {mask_btp}")
+        logger.notice(f"mask panel: {mask_panel}\nmask ws   : {str(mask_ws)}\nmask btp  : {mask_btp}")
         if mask_ws is not None:
             SaveNexusProcessed(
                 InputWorkspace=mask_ws,
@@ -1162,7 +1160,7 @@ def reduce_single_configuration(loaded_ws, reduction_input, prefix="", skip_nan=
         }
         # auto-aniso returns all of the wedges
         symmetric_wedges = False
-        logger.debug(f'Wedge peak search window size factor: {autoWedgeOpts["peak_search_window_size_factor"]}')
+        logger.debug(f"Wedge peak search window size factor: {autoWedgeOpts['peak_search_window_size_factor']}")
 
     fbc_options = fbc_options_json(reduction_input)
     xc, yc, fit_results = find_beam_center(loaded_ws.center, **fbc_options)
@@ -1313,9 +1311,7 @@ def reduce_single_configuration(loaded_ws, reduction_input, prefix="", skip_nan=
             logger.notice(f"Auto wedge options: {autoWedgeOpts}")
             autoWedgeOpts["debug_dir"] = output_dir
             wedges = getWedgeSelection(iq2d_main_in, **autoWedgeOpts)
-            logger.notice(
-                f"found wedge angles:\n" f"              peak: {wedges[0]}\n" f"        background: {wedges[1]}"
-            )
+            logger.notice(f"found wedge angles:\n              peak: {wedges[0]}\n        background: {wedges[1]}")
             # sanity check
             assert len(wedges) == 2, f"Auto-wedges {wedges} shall have 2 2-tuples"
 

src/drtsans/mono/gpsans/cg2_spice_to_nexus.py

@@ -43,7 +43,7 @@ def get_pid_range(self, bank_id):
         """
         # Check input valid
         if bank_id < 1 or bank_id > 48:
-            raise RuntimeError(f"CG2 (GP-SANS) has 88 banks indexed from 1 to 48. " f"Bank {bank_id} is out of range.")
+            raise RuntimeError(f"CG2 (GP-SANS) has 88 banks indexed from 1 to 48. Bank {bank_id} is out of range.")
 
         # calculate starting PID
         if bank_id <= 24:

src/drtsans/mono/load.py

@@ -296,7 +296,7 @@ def set_sample_detector_position(
         raise RuntimeError(
             f"Workspace {str(ws)}: after loading and initial setup, DAS SDD ({das_sdd})"
             f"is not equal to calculated/real SDD ({real_sdd}) by proportion as "
-            f"{abs(das_sdd - real_sdd)/das_sdd}"
+            f"{abs(das_sdd - real_sdd) / das_sdd}"
         )
 
     # Get original sample detector distance: find expected SDD for further verification
@@ -318,7 +318,7 @@ def set_sample_detector_position(
         f"Prior to any geometry correction:\n"
         f"Sample to detector distance = {sample_detector_distance(ws, search_logs=False)}"
         f"(calculated)  vs {sample_detector_distance(ws, search_logs=True)} (meta) mm.\n"
-        f' SampleToSi = {logs.find_log_with_units(sample_to_si_window_name, unit="mm")} mm\n'
+        f" SampleToSi = {logs.find_log_with_units(sample_to_si_window_name, unit='mm')} mm\n"
         f"Overwrite Values = {sample_si_window_overwrite_value}, "
         f"{sample_detector_distance_overwrite_value}\n"
     )
@@ -346,7 +346,7 @@ def set_sample_detector_position(
 
     # Check current instrument setup and meta data (sample logs)
     logger.notice(
-        "{} Sample to detector distance = {} (calculated) vs {} (meta) mm" "".format(
+        "{} Sample to detector distance = {} (calculated) vs {} (meta) mm".format(
             str(ws),
             sample_detector_distance(ws, search_logs=False),
             sample_detector_distance(ws, search_logs=True),
@@ -363,7 +363,7 @@ def set_sample_detector_position(
         prior_geom_info += (
             f"Result from geometry operation:\n"
             f"Sample position = {ws.getInstrument().getSample().getPos()}\n"
-            f'SampleToSi = {logs.find_log_with_units(sample_to_si_window_name, unit="mm")}'
+            f"SampleToSi = {logs.find_log_with_units(sample_to_si_window_name, unit='mm')}"
             f"mm (From Log)\n"
         )
         # add detector information