Merge pull request #919 from pyiron/fix-to_TrainingStorage

Fix to_TrainingStorage function of Atomicrex interface
pyiron · Nov 21, 2023 · 5f7d9f7 · 5f7d9f7
2 parents 560de80 + 9f10e68
commit 5f7d9f7
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/pyiron_contrib/atomistics/atomicrex/structure_list.py b/pyiron_contrib/atomistics/atomicrex/structure_list.py
@@ -599,6 +599,7 @@ def _to_TrainingStorage(self, final: bool = False) -> TrainingStorage:
             self.fit_properties["atomic-energy"][val_str]
             * self._structures._per_chunk_arrays["length"]
         )
+        storage.add_array(name="forces", shape=(3,), per="element")
         storage._per_element_arrays["forces"][
             0 : storage.num_elements
         ] = self.fit_properties["atomic-forces"][val_str]