[WIP] Fix icohpcollection

src/pymatgen/electronic_structure/cohp.py

@@ -1405,7 +1405,11 @@ def as_dict(self) -> dict[str, Any]:
                 {
                     key: {
                         "icohp": {str(spin): value for spin, value in val["icohp"].items()},
-                        "orbitals": [[n, int(orb)] for n, orb in val["orbitals"]],
+                        "orbitals": (
+                            [[n, int(orb)] for n, orb in val["orbitals"]]
+                            if isinstance(val["orbitals"][0], (list, tuple))
+                            else list(val["orbitals"])  # Handle LCFO orbitals
+                        ),
                     }
                     for key, val in entry.items()
                 }
@@ -1433,17 +1437,24 @@ def from_dict(cls, dct: dict[str, Any]) -> Self:
                 for key in lab_orb_icohp[orb]:
                     sub_dict = {}
                     if key == "icohp":
-                        sub_dict[key] = {
-                            Spin.up: lab_orb_icohp[orb][key]["1"],
-                            Spin.down: lab_orb_icohp[orb][key]["-1"],
-                        }
+                        if dct.get("is_spin_polarized"):
+                            sub_dict[key] = {
+                                Spin.up: lab_orb_icohp[orb][key]["1"],
+                                Spin.down: lab_orb_icohp[orb][key]["-1"],
+                            }
+                        else:
+                            sub_dict[key] = {Spin.up: lab_orb_icohp[orb][key]["1"]}
 
                     if key == "orbitals":
                         orb_temp = []
 
                         for item in lab_orb_icohp[orb][key]:
-                            item[1] = Orbital(item[1])
-                            orb_temp.append(item)
+                            # Handle LCFO orbitals
+                            if isinstance(item, (list, tuple)):
+                                item[1] = Orbital(item[1])
+                                orb_temp.append(tuple(item))
+                            else:
+                                orb_temp.append(item)
                         sub_dict[key] = orb_temp  # type: ignore[assignment]
 
                     new_list_orb[bond_num][orb].update(sub_dict)

tests/io/lobster/test_outputs.py

@@ -2169,14 +2169,15 @@ def test_values(self):
         assert self.icohp_lcfo_non_orbitalwise.icohplist["16"]["icohp"][Spin.down] == approx(-0.29842)
 
     def test_msonable(self):
-        dict_data = self.icobi_orbitalwise_spinpolarized.as_dict()
-        icohplist_from_dict = Icohplist.from_dict(dict_data)
-        all_attributes = vars(self.icobi_orbitalwise_spinpolarized)
-        for attr_name, attr_value in all_attributes.items():
-            if isinstance(attr_value, IcohpCollection):
-                assert getattr(icohplist_from_dict, attr_name).as_dict() == attr_value.as_dict()
-            else:
-                assert getattr(icohplist_from_dict, attr_name) == attr_value
+        for icohplist_obj in [self.icobi_orbitalwise_spinpolarized, self.icohp_nacl_511_nsp]:
+            dict_data = icohplist_obj.as_dict()
+            icohplist_from_dict = Icohplist.from_dict(dict_data)
+            all_attributes = vars(icohplist_obj)
+            for attr_name, attr_value in all_attributes.items():
+                if isinstance(attr_value, IcohpCollection):
+                    assert getattr(icohplist_from_dict, attr_name).as_dict() == attr_value.as_dict()
+                else:
+                    assert getattr(icohplist_from_dict, attr_name) == attr_value
 
     def test_missing_trailing_newline(self):
         fname = f"{self.tmp_path}/icohplist"