Rewrite to use sample data, add (currently failing) test

examples/basic/ex07_convert_numpy_openpmd.py

@@ -1,14 +1,24 @@
 import mala
 
+from mala.datahandling.data_repo import data_path
+import os
+
 parameters = mala.Parameters()
+
+# First, convert from Numpy files to openPMD.
+
 data_converter = mala.DataConverter(parameters)
 
 for snapshot in range(2):
     data_converter.add_snapshot(
-        descriptor_input_type="openpmd",
-        descriptor_input_path="Be_shuffled{}.in.bp4".format(snapshot),
-        target_input_type='openpmd',
-        target_input_path="Be_shuffled{}.out.bp4".format(snapshot),
+        descriptor_input_type="numpy",
+        descriptor_input_path=os.path.join(
+            data_path, "Be_snapshot{}.in.npy".format(snapshot)
+        ),
+        target_input_type="numpy",
+        target_input_path=os.path.join(
+            data_path, "Be_snapshot{}.out.npy".format(snapshot)
+        ),
         additional_info_input_type=None,
         additional_info_input_path=None,
         target_units=None,
@@ -18,26 +28,22 @@
     descriptor_save_path="./",
     target_save_path="./",
     additional_info_save_path="./",
-    naming_scheme="Be_snapshot*.bp4",
+    naming_scheme="converted_from_numpy_*.bp4",
     descriptor_calculation_kwargs={"working_directory": "./"},
 )
 
-data_converter.convert_snapshots(
-    descriptor_save_path="./",
-    target_save_path="./",
-    additional_info_save_path="./",
-    naming_scheme="Be_snapshot*.npy",
-    descriptor_calculation_kwargs={"working_directory": "./"},
-)
+# Convert those files back to Numpy to verify the data stays the same.
 
 data_converter = mala.DataConverter(parameters)
 
 for snapshot in range(2):
     data_converter.add_snapshot(
-        descriptor_input_type="numpy",
-        descriptor_input_path="Be_snapshot{}.in.npy".format(snapshot),
-        target_input_type='numpy',
-        target_input_path="Be_snapshot{}.out.npy".format(snapshot),
+        descriptor_input_type="openpmd",
+        descriptor_input_path="converted_from_numpy_{}.in.bp4".format(
+            snapshot
+        ),
+        target_input_type="openpmd",
+        target_input_path="converted_from_numpy_{}.out.bp4".format(snapshot),
         additional_info_input_type=None,
         additional_info_input_path=None,
         target_units=None,
@@ -47,14 +53,47 @@
     descriptor_save_path="./",
     target_save_path="./",
     additional_info_save_path="./",
-    naming_scheme="Be_snapshot_from_numpy*.bp4",
+    naming_scheme="verify_against_original_numpy_data_*.npy",
     descriptor_calculation_kwargs={"working_directory": "./"},
 )
 
+for snapshot in range(2):
+    for i_o in ["in", "out"]:
+        original = os.path.join(
+            data_path, "Be_snapshot{}.{}.npy".format(snapshot, i_o)
+        )
+        roundtrip = "verify_against_original_numpy_data_{}.{}.npy".format(
+            snapshot, i_o
+        )
+        import numpy as np
+
+        original_a = np.load(original)
+        roundtrip_a = np.load(roundtrip)
+        np.testing.assert_allclose(original_a, roundtrip_a)
+
+# Now, convert some openPMD data back to Numpy.
+
+data_converter = mala.DataConverter(parameters)
+
+for snapshot in range(2):
+    data_converter.add_snapshot(
+        descriptor_input_type="openpmd",
+        descriptor_input_path=os.path.join(
+            data_path, "Be_snapshot{}.in.h5".format(snapshot)
+        ),
+        target_input_type="openpmd",
+        target_input_path=os.path.join(
+            data_path, "Be_snapshot{}.out.h5".format(snapshot)
+        ),
+        additional_info_input_type=None,
+        additional_info_input_path=None,
+        target_units=None,
+    )
+
 data_converter.convert_snapshots(
     descriptor_save_path="./",
     target_save_path="./",
     additional_info_save_path="./",
-    naming_scheme="Be_snapshot_from_numpy*.npy",
+    naming_scheme="converted_from_openpmd_*.npy",
     descriptor_calculation_kwargs={"working_directory": "./"},
 )