add array to flare_atoms

mir-group · Oct 19, 2020 · f577a67 · f577a67
1 parent ff41ecd
commit f577a67
Showing 1 changed file with 8 additions and 2 deletions.
diff --git a/flare/ase/atoms.py b/flare/ase/atoms.py
@@ -48,16 +48,22 @@ def from_ase_atoms(atoms):
             "info",
             "velocities",
         ]
+
         # The keywords are either the attr of atoms, or in dict atoms.arrays
         kwargs = {}
         for key in kw:
             try:
                 kwargs[key] = getattr(atoms, key)
             except:
                 if key in atoms.arrays:
-                    kwargs[key] = atoms.arrays[key]
+                    kwargs[key] = atoms.get_array(key)
         kwargs["calculator"] = atoms.calc
-        return FLARE_Atoms(**kwargs)
+        new_atoms = FLARE_Atoms(**kwargs)
+
+        for key in atoms.arrays:
+            new_atoms.set_array(key, atoms.get_array(key))
+
+        return new_atoms
 
     @property
     def nat(self):