Move testing logic to test file

Author: franzpoeschel

examples/advanced/ex09_align_ldos.py

@@ -33,6 +33,8 @@
     left_truncate=True, right_truncate_value=11, number_of_electrons=4
 )
 
+# The same thing works also with openPMD-based data
+
 try:
     import openpmd_api
     use_openpmd = True
@@ -55,14 +57,5 @@
         left_truncate=True, right_truncate_value=11, number_of_electrons=4
     )
 
-    parameters = mala.Parameters()
-    data_handler = mala.DataHandler(parameters)
-    for i in range(1, 4):
-        data_openpmd = data_handler.target_calculator.read_from_openpmd_file(
-            f"{data_path}/aligned/Be_snapshot0.out.h5")
-        data_numpy = data_handler.target_calculator.read_from_numpy_file(
-            f"{data_path}/aligned/Be_snapshot0.out.npy")
-        if not numpy.allclose(data_numpy, data_openpmd):
-            raise Exception("Inconsistency in snapshot", i)
-        else:
-            print("All close.")
+    # A test that checks for data equivalence between the Numpy-based
+    # and openPMD-based implementations can be found under test/align_ldos.py.

test/splitting_test.py

@@ -83,3 +83,56 @@ def test_dos_splitting(self):
                 )
             )
         )
+
+    # This test is based on examples/advanced/ex09_align_ldos.py, but adds a
+    # test to check that the aligned data is equivalent between the numpy-based
+    # and the openPMD-based implementations.
+    def test_ldos_alignment(self):
+        parameters = mala.Parameters()
+        parameters.targets.ldos_gridoffset_ev = -5
+        parameters.targets.ldos_gridsize = 11
+        parameters.targets.ldos_gridspacing_ev = 2.5
+
+        # initialize and add snapshots to workflow
+        ldos_aligner = mala.LDOSAligner(parameters)
+        ldos_aligner.clear_data()
+        ldos_aligner.add_snapshot("Be_snapshot0.out.npy", data_path)
+        ldos_aligner.add_snapshot("Be_snapshot1.out.npy", data_path)
+        ldos_aligner.add_snapshot("Be_snapshot2.out.npy", data_path)
+
+        # align and cut the snapshots from the left and right-hand sides
+        ldos_aligner.align_ldos_to_ref(
+            left_truncate=True, right_truncate_value=11, number_of_electrons=4
+        )
+
+        try:
+            import openpmd_api
+            use_openpmd = True
+        except ImportError:
+            use_openpmd = False
+
+        if use_openpmd:
+            # initialize and add snapshots to workflow
+            ldos_aligner = mala.LDOSAligner(parameters)
+            ldos_aligner.clear_data()
+            ldos_aligner.add_snapshot("Be_snapshot0.out.h5",
+                                      data_path, snapshot_type='openpmd')
+            ldos_aligner.add_snapshot("Be_snapshot1.out.h5",
+                                      data_path, snapshot_type='openpmd')
+            ldos_aligner.add_snapshot("Be_snapshot2.out.h5",
+                                      data_path, snapshot_type='openpmd')
+
+            # align and cut the snapshots from the left and right-hand sides
+            ldos_aligner.align_ldos_to_ref(
+                left_truncate=True, right_truncate_value=11, number_of_electrons=4
+            )
+
+            parameters = mala.Parameters()
+            data_handler = mala.DataHandler(parameters)
+            for i in range(1, 4):
+                data_openpmd = data_handler.target_calculator.read_from_openpmd_file(
+                    f"{data_path}/aligned/Be_snapshot0.out.h5")
+                data_numpy = data_handler.target_calculator.read_from_numpy_file(
+                    f"{data_path}/aligned/Be_snapshot0.out.npy")
+                if not np.allclose(data_numpy, data_openpmd):
+                    raise Exception("Inconsistency in snapshot", i)