Updage get number of atoms

get_number_of_atoms() → get_global_number_of_atoms()
SUNCAT-Center · May 20, 2022 · cad8c5c · cad8c5c
1 parent 9cb2712
commit cad8c5c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/catlearn/optimize/io.py b/catlearn/optimize/io.py
@@ -29,7 +29,7 @@ def ase_to_catlearn(list_atoms):
  images = []
  constraints = first_image.constraints
  number_images = len(list_atoms)
- num_atoms = first_image.get_number_of_atoms()
+ num_atoms = first_image.get_global_number_of_atoms()
  list_train = []
  list_targets = []
  list_gradients = []