Merge pull request #5343 from kayahans/debug/tiling

Nexus: Better handling tiling matrix

nexus/lib/physical_system.py

@@ -735,8 +735,15 @@ def generate_physical_system(**kwargs):
         pre.remove_folded_structure()
         structure = pre.tile(tiling)
     #end if
+    if isinstance(tiling, tuple):
+        tiling_mat = np.diag(tiling)
+    elif tiling is None:
+        tiling_mat = np.eye(3)
+    else:
+        tiling_mat = tiling
 
-    if tiling!=None and tiling!=(1,1,1) and structure.has_folded():
+    if not np.array_equal(tiling_mat, np.eye(3)) and structure.has_folded():
+        # Has some supercell tiling
         fps = PhysicalSystem(
             structure  = structure.folded_structure,
             net_charge = net_charge,
@@ -764,6 +771,7 @@ def generate_physical_system(**kwargs):
         structure.set_folded(folded_structure)
         ps.folded_system = fps
     else:
+        # No supercell tiling
         ps = PhysicalSystem(
             structure  = structure,
             net_charge = net_charge,