Add reading from numpy

franzpoeschel · May 31, 2024 · d0e5b9a · d0e5b9a
1 parent d16f8ab
commit d0e5b9a
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Showing 2 changed files with 44 additions and 4 deletions.
diff --git a/examples/advanced/ex09_convert_numpy_openpmd.py b/examples/advanced/ex09_convert_numpy_openpmd.py
@@ -22,6 +22,33 @@
     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": "./"},
+)
+
+data_converter = mala.DataConverter(parameters)
+
+for snapshot in range(2):
+    data_converter.add_snapshot(
+        descriptor_input_path="Be_snapshot{}.in.npy".format(snapshot),
+        target_input_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="Be_snapshot*.bp4",
+    descriptor_calculation_kwargs={"working_directory": "./"},
+)
+
 data_converter.convert_snapshots(
     descriptor_save_path="./",
     target_save_path="./",

diff --git a/mala/datahandling/data_converter.py b/mala/datahandling/data_converter.py
@@ -546,13 +546,14 @@ def __convert_single_snapshot(
                     snapshot["input"], **descriptor_calculation_kwargs
                 )
             )
-            print(tmp_input)
-            print(tmp_input.shape)
-            print(local_size)
 
         elif description["input"] == "openpmd":
             tmp_input = self.descriptor_calculator.read_from_openpmd_file(
-                snapshot["input"]
+                snapshot["input"], units=original_units["input"]
+            )
+        elif description["input"] == "numpy":
+            tmp_input = self.descriptor_calculator.read_from_numpy_file(
+                snapshot["input"], units=original_units["input"]
             )
 
         elif description["input"] is None:
@@ -629,6 +630,12 @@ def __convert_single_snapshot(
                     tmp_output = self.target_calculator.read_from_openpmd_file(
                         snapshot["output"], units=original_units["output"]
                     )
+                elif description["output"] == "numpy":
+                    tmp_output = (
+                        self.target_calculator.read_dimensions_from_numpy_file(
+                            snapshot["output"], units=original_units["output"]
+                        )
+                    )
 
                 elif description["output"] is None:
                     # In this case, only the input is processed.
@@ -674,6 +681,12 @@ def __convert_single_snapshot(
                     tmp_output = self.target_calculator.read_from_openpmd_file(
                         snapshot["output"], units=original_units["output"]
                     )
+                elif description["output"] == "numpy":
+                    tmp_output = (
+                        self.target_calculator.read_dimensions_from_numpy_file(
+                            snapshot["output"], units=original_units["output"]
+                        )
+                    )
 
                 elif description["output"] is None:
                     # In this case, only the input is processed.