Enforce the order of orbitals in ElectronicStructure.ground_state

LaurentRDC · Jun 21, 2022 · d9a7236 · d9a7236
1 parent dbc8219
commit d9a7236
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/crystals/atom.py b/crystals/atom.py
@@ -612,7 +612,7 @@ def ground_state(cls, element: ElementLike) -> "ElectronicStructure":
         num_elec = element.atomic_number
 
         structure = dict()
-        for shell in Orbital:
+        for shell in sorted(Orbital):
             shell_elec = min([Orbital.maximum_electrons(shell), num_elec])
             structure[shell] = shell_elec
             num_elec -= shell_elec