Restore reverted change: Abins refactor replacing SData classes with Euphonic features

Framework/PythonInterface/plugins/algorithms/Abins.py

@@ -134,7 +134,8 @@ def PyExec(self):
             cache_directory=self._cache_directory,
         )
         s_calculator.progress_reporter = prog_reporter
-        s_data = s_calculator.get_formatted_data()
+
+        spectra = s_calculator.get_formatted_data()
 
         # Clean up parameter modified by _get_properties()
         abins.parameters.sampling["bin_width"] = self._initial_parameters_bin_width
@@ -156,11 +157,17 @@ def PyExec(self):
 
         workspaces.extend(
             self.create_workspaces(
-                atoms_symbols=atom_symbols, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order
+                atoms_symbols=atom_symbols,
+                spectra=spectra,
+                max_quantum_order=self._max_event_order,
             )
         )
         workspaces.extend(
-            self.create_workspaces(atom_numbers=atom_numbers, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order)
+            self.create_workspaces(
+                atom_numbers=atom_numbers,
+                spectra=spectra,
+                max_quantum_order=self._max_event_order,
+            )
         )
         prog_reporter.report("Workspaces with partial dynamical structure factors have been constructed.")
 

Framework/PythonInterface/plugins/algorithms/Abins2D.py

@@ -146,8 +146,9 @@ def PyExec(self):
             cache_directory=self._cache_directory,
         )
         s_calculator.progress_reporter = prog_reporter
-        s_data = s_calculator.get_formatted_data()
-        self._q_bins = s_data.get_q_bins()
+        spectra = s_calculator.get_formatted_data()
+
+        self._q_bins = spectra.get_bin_edges(bin_ax="x").to("1/angstrom").magnitude
 
         # Hold reporter at 80% for this message
         prog_reporter.resetNumSteps(1, 0.8, 0.80000001)
@@ -167,11 +168,17 @@ def PyExec(self):
         workspaces = []
         workspaces.extend(
             self.create_workspaces(
-                atoms_symbols=atom_symbols, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order
+                atoms_symbols=atom_symbols,
+                spectra=spectra,
+                max_quantum_order=self._max_event_order,
             )
         )
         workspaces.extend(
-            self.create_workspaces(atom_numbers=atom_numbers, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order)
+            self.create_workspaces(
+                atom_numbers=atom_numbers,
+                spectra=spectra,
+                max_quantum_order=self._max_event_order,
+            )
         )
         prog_reporter.report("Workspaces with partial dynamical structure factors have been constructed.")
 

Testing/SystemTests/tests/framework/AbinsTest.py

@@ -4,10 +4,11 @@
 #   NScD Oak Ridge National Laboratory, European Spallation Source,
 #   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
 # SPDX - License - Identifier: GPL - 3.0 +
+from tempfile import TemporaryDirectory
+
 import systemtesting
 from mantid.simpleapi import Abins, Abins2D, mtd, DeleteWorkspace
 
-import abins
 from abins.constants import (
     ALL_INSTRUMENTS,
     ALL_SUPPORTED_AB_INITIO_PROGRAMS,
@@ -18,7 +19,7 @@
 )
 
 
-class HelperTestingClass(object):
+class HelperTestingClass:
     def __init__(self):
         self._temperature = 10  # K
         self._sample_form = "Powder"
@@ -36,6 +37,8 @@ def __init__(self):
         self._quantum_order_event = None
         self._system_name = None
 
+        self._cache_directory = TemporaryDirectory()
+
     def set_bin_width(self, width):
         if not (isinstance(width, float) and 1.0 <= width <= 10.0):
             raise ValueError("Invalid bin width: {}. ".format(width) + "Valid range is [1.0, 10.0] cm^-1")
@@ -94,6 +97,7 @@ def case_from_scratch(self):
             Scale=self._scale,
             ScaleByCrossSection=self._cross_section_factor,
             OutputWorkspace=self._output_name,
+            CacheDirectory=self._cache_directory.name,
         )
 
     def case_restart_diff_t(self):
@@ -121,6 +125,7 @@ def case_restart_diff_t(self):
             QuantumOrderEventsNumber=str(self._quantum_order_event),
             ScaleByCrossSection=self._cross_section_factor,
             OutputWorkspace=wrk_name + "init",
+            CacheDirectory=self._cache_directory.name,
         )
 
         # T = 20 K
@@ -137,6 +142,7 @@ def case_restart_diff_t(self):
             QuantumOrderEventsNumber=str(self._quantum_order_event),
             ScaleByCrossSection=self._cross_section_factor,
             OutputWorkspace=wrk_name + "_mod",
+            CacheDirectory=self._cache_directory.name,
         )
 
         # T = 10 K
@@ -153,6 +159,7 @@ def case_restart_diff_t(self):
             QuantumOrderEventsNumber=str(self._quantum_order_event),
             ScaleByCrossSection=self._cross_section_factor,
             OutputWorkspace=self._output_name,
+            CacheDirectory=self._cache_directory.name,
         )
 
     def case_restart_diff_order(self, order=None):
@@ -177,20 +184,15 @@ def case_restart_diff_order(self, order=None):
             QuantumOrderEventsNumber=str(order),
             ScaleByCrossSection=self._cross_section_factor,
             OutputWorkspace=self._output_name,
+            CacheDirectory=self._cache_directory.name,
         )
 
     def __del__(self):
         """
         Destructor removes output files after tests and workspaces.
         :return:
         """
-
-        try:
-            abins.test_helpers.remove_output_files(list_of_names=[self._system_name])
-        except TypeError:
-            # nothing to remove but it is OK
-            pass
-
+        self._cache_directory.cleanup()
         mtd.clear()
 
 
@@ -571,6 +573,7 @@ def runTest(self):
             autoconvolution=True,
             ScaleByCrossSection=self._cross_section_factor,
             OutputWorkspace=self._output_name,
+            CacheDirectory=self._cache_directory.name,
             **params_2d,
         )
 

conda/recipes/conda_build_config.yaml

@@ -155,7 +155,7 @@ libopenblas:
   - 0.3.27
 
 euphonic:
-  - '>=1.2.1,<2.0'
+  - '>=1.4.3,<2.0'
 
 librdkafka:
   - '>=1.6.0'

scripts/abins/__init__.py

@@ -22,7 +22,6 @@
 from .atomsdata import AtomsData
 from .abinsdata import AbinsData
 from .powderdata import PowderData
-from .sdata import SData, SDataByAngle
 
 # Calculating modules
 from .powdercalculator import PowderCalculator

scripts/abins/abins2.py

@@ -130,7 +130,7 @@ def PyExec(self):
             cache_directory=self._cache_directory,
         )
         s_calculator.progress_reporter = prog_reporter
-        s_data = s_calculator.get_formatted_data()
+        spectra = s_calculator.get_formatted_data()
 
         # Hold reporter at 80% for this message
         prog_reporter.resetNumSteps(1, 0.8, 0.80000001)
@@ -149,11 +149,17 @@ def PyExec(self):
 
         workspaces.extend(
             self.create_workspaces(
-                atoms_symbols=atom_symbols, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order
+                atoms_symbols=atom_symbols,
+                spectra=spectra,
+                max_quantum_order=self._max_event_order,
             )
         )
         workspaces.extend(
-            self.create_workspaces(atom_numbers=atom_numbers, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order)
+            self.create_workspaces(
+                atom_numbers=atom_numbers,
+                spectra=spectra,
+                max_quantum_order=self._max_event_order,
+            )
         )
         prog_reporter.report("Workspaces with partial dynamical structure factors have been constructed.")