Use BP5, add CI test

examples/advanced/ex10_convert_numpy_openpmd.py

@@ -29,7 +29,7 @@
     descriptor_save_path="./",
     target_save_path="./",
     additional_info_save_path="./",
-    naming_scheme="converted_from_numpy_*.bp4",
+    naming_scheme="converted_from_numpy_*.bp5",
     descriptor_calculation_kwargs={"working_directory": "./"},
 )
 
@@ -40,11 +40,11 @@
 for snapshot in range(2):
     data_converter.add_snapshot(
         descriptor_input_type="openpmd",
-        descriptor_input_path="converted_from_numpy_{}.in.bp4".format(
+        descriptor_input_path="converted_from_numpy_{}.in.bp5".format(
             snapshot
         ),
         target_input_type="openpmd",
-        target_input_path="converted_from_numpy_{}.out.bp4".format(snapshot),
+        target_input_path="converted_from_numpy_{}.out.bp5".format(snapshot),
         additional_info_input_type=None,
         additional_info_input_path=None,
         target_units=None,

test/complete_interfaces_test.py

@@ -89,6 +89,77 @@ def test_openpmd_io(self):
             rtol=accuracy_fine,
         )
 
+    @pytest.mark.skipif(
+        importlib.util.find_spec("openpmd_api") is None,
+        reason="No OpenPMD found on this machine, skipping " "test.",
+    )
+    def test_convert_numpy_openpmd(self):
+        parameters = mala.Parameters()
+        parameters.descriptors.descriptors_contain_xyz = False
+
+        data_converter = mala.DataConverter(parameters)
+        for snapshot in range(2):
+            data_converter.add_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,
+            )
+
+        data_converter.convert_snapshots(
+            descriptor_save_path="./",
+            target_save_path="./",
+            additional_info_save_path="./",
+            naming_scheme="converted_from_numpy_*.bp5",
+            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="openpmd",
+                descriptor_input_path="converted_from_numpy_{}.in.bp5".format(
+                    snapshot
+                ),
+                target_input_type="openpmd",
+                target_input_path="converted_from_numpy_{}.out.bp5".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="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)
+
     @pytest.mark.skipif(
         importlib.util.find_spec("total_energy") is None
         or importlib.util.find_spec("lammps") is None,