Merge pull request #96 from vladislavivanistsev/patch-1

Update get number of atoms function
SUNCAT-Center · Nov 14, 2022 · 00f4116 · 00f4116
2 parents d4a4ae0 + f4d5d2e
commit 00f4116
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/catlearn/optimize/mlmin.py b/catlearn/optimize/mlmin.py
@@ -73,7 +73,7 @@ def __init__(self, x0, prev_calculations=None, restart=False,
  assert self.ase_calc, msg
  self.constraints = self.ase_ini.constraints
  self.x0 = self.ase_ini.get_positions().flatten()
- self.num_atoms = self.ase_ini.get_number_of_atoms()
+ self.num_atoms = self.ase_ini.get_global_number_of_atoms()
 
  # Information from the initial structure.
  new_atoms = self.ase_ini