Fixes for reading from numpy

franzpoeschel · May 31, 2024 · a07f9a2 · a07f9a2
1 parent 432a07b
commit a07f9a2
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Showing 2 changed files with 9 additions and 7 deletions.
diff --git a/examples/basic/ex07_convert_numpy_openpmd.py b/examples/basic/ex07_convert_numpy_openpmd.py
@@ -34,7 +34,9 @@
 
 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),
         additional_info_input_type=None,
         additional_info_input_path=None,
@@ -45,14 +47,14 @@
     descriptor_save_path="./",
     target_save_path="./",
     additional_info_save_path="./",
-    naming_scheme="Be_snapshot*.bp4",
+    naming_scheme="Be_snapshot_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",
+    naming_scheme="Be_snapshot_from_numpy*.npy",
     descriptor_calculation_kwargs={"working_directory": "./"},
 )
diff --git a/mala/datahandling/data_converter.py b/mala/datahandling/data_converter.py
@@ -10,8 +10,8 @@
 from mala.targets.target import Target
 from mala.version import __version__ as mala_version
 
-descriptor_input_types = ["espresso-out", "openpmd"]
-target_input_types = [".cube", ".xsf", "openpmd"]
+descriptor_input_types = ["espresso-out", "openpmd", "numpy"]
+target_input_types = [".cube", ".xsf", "openpmd", "numpy"]
 additional_info_input_types = ["espresso-out"]
 
 
@@ -632,7 +632,7 @@ def __convert_single_snapshot(
                     )
                 elif description["output"] == "numpy":
                     tmp_output = (
-                        self.target_calculator.read_dimensions_from_numpy_file(
+                        self.target_calculator.read_from_numpy_file(
                             snapshot["output"], units=original_units["output"]
                         )
                     )
@@ -683,8 +683,8 @@ def __convert_single_snapshot(
                     )
                 elif description["output"] == "numpy":
                     tmp_output = (
-                        self.target_calculator.read_dimensions_from_numpy_file(
-                            snapshot["output"], units=original_units["output"]
+                        self.target_calculator.read_from_numpy_file(
+                            snapshot["output"]
                         )
                     )