Remove the wrap option from to_system

electronicparsers/crystal/parser.py

@@ -988,7 +988,7 @@ def to_k_points(segments):
     return all_k_points
 
 
-def to_system(atomic_numbers, labels, positions, lattice, dimensionality, wrap=False):
+def to_system(atomic_numbers, labels, positions, lattice, dimensionality):
     """Converts a Crystal-specific structure format into cartesian positions
     and lattice vectors (if present). The conversion depends on the material
     type.
@@ -1008,33 +1008,21 @@ def to_system(atomic_numbers, labels, positions, lattice, dimensionality, wrap=F
 
     # Convert positions based on the given type
     if dimensionality == 0:
-        if lattice_vectors is not None and wrap:
-            cart_pos = atomutils.wrap_positions(positions, lattice_vectors)
-        else:
-            cart_pos = positions
+        cart_pos = positions
     elif dimensionality == 2:
         n_atoms = atomic_numbers.shape[0]
         scaled_pos = np.zeros((n_atoms, 3), dtype=np.float64)
         scaled_pos[:, 0:2] = positions[:, 0:2]
-        if wrap:
-            wrapped_pos = atomutils.wrap_positions(scaled_pos)
-        else:
-            wrapped_pos = scaled_pos
-        cart_pos = atomutils.to_cartesian(wrapped_pos, lattice_vectors)
+        cart_pos = atomutils.to_cartesian(scaled_pos, lattice_vectors)
         cart_pos[:, 2:3] = positions[:, 2:3]
     elif dimensionality == 1:
         n_atoms = atomic_numbers.shape[0]
         scaled_pos = np.zeros((n_atoms, 3), dtype=np.float64)
         scaled_pos[:, 0:1] = positions[:, 0:1]
-        if wrap:
-            wrapped_pos = atomutils.wrap_positions(scaled_pos)
-        else:
-            wrapped_pos = scaled_pos
-        cart_pos = atomutils.to_cartesian(wrapped_pos, lattice_vectors)
+        cart_pos = atomutils.to_cartesian(scaled_pos, lattice_vectors)
         cart_pos[:, 1:3] = positions[:, 1:3]
     elif dimensionality == 3:
-        scaled_pos = atomutils.wrap_positions(positions) if wrap else positions
-        cart_pos = atomutils.to_cartesian(scaled_pos, lattice_vectors)
+        cart_pos = atomutils.to_cartesian(positions, lattice_vectors)
 
     if lattice_vectors is not None:
         lattice_vectors *= ureg.angstrom