Revert "Refactor Abins, replace SData with Euphonic data structures (#37350)"

This reverts commit 5894d04.

Author: MohamedAlmaki

Framework/PythonInterface/plugins/algorithms/Abins.py

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

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

conda/recipes/conda_build_config.yaml

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

scripts/abins/__init__.py

@@ -22,6 +22,7 @@
 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
-        spectra = s_calculator.get_formatted_data()
+        s_data = s_calculator.get_formatted_data()
 
         # Hold reporter at 80% for this message
         prog_reporter.resetNumSteps(1, 0.8, 0.80000001)
@@ -149,17 +149,11 @@ def PyExec(self):
 
         workspaces.extend(
             self.create_workspaces(
-                atoms_symbols=atom_symbols,
-                spectra=spectra,
-                max_quantum_order=self._max_event_order,
+                atoms_symbols=atom_symbols, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order
             )
         )
         workspaces.extend(
-            self.create_workspaces(
-                atom_numbers=atom_numbers,
-                spectra=spectra,
-                max_quantum_order=self._max_event_order,
-            )
+            self.create_workspaces(atom_numbers=atom_numbers, s_data=s_data, atoms_data=atoms_data, max_quantum_order=self._max_event_order)
         )
         prog_reporter.report("Workspaces with partial dynamical structure factors have been constructed.")