change from_ase_atoms to cast

mir-group · Oct 19, 2020 · af8947d · af8947d
1 parent f577a67
commit af8947d
Showing 1 changed file with 3 additions and 32 deletions.
diff --git a/flare/ase/atoms.py b/flare/ase/atoms.py
@@ -31,38 +31,9 @@ def from_ase_atoms(atoms):
         Args:
             atoms (ASE Atoms): the ase atoms to build from
         """
-        kw = [
-            "symbols",  # use either "symbols" or "number"
-            "positions",
-            "tags",
-            "momenta",
-            "masses",
-            "magmoms",
-            "charges",
-            "scaled_positions",
-            "cell",
-            "pbc",
-            "celldisp",
-            "constraint",
-            "calculator",
-            "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.get_array(key)
-        kwargs["calculator"] = atoms.calc
-        new_atoms = FLARE_Atoms(**kwargs)
-
-        for key in atoms.arrays:
-            new_atoms.set_array(key, atoms.get_array(key))
-
+        new_atoms = deepcopy(atoms)
+        new_atoms.__class__ = FLARE_Atoms
+        new_atoms.prev_positions = np.zeros_like(new_atoms.positions)
         return new_atoms
 
     @property