improve quantum_numbers_to_angular_ket

Author: johannes-moegerle

src/rydstate/angular/angular_ket.py

@@ -1,5 +1,6 @@
 from __future__ import annotations
 
+import contextlib
 import logging
 from abc import ABC
 from typing import TYPE_CHECKING, Any, ClassVar, Literal, overload
@@ -773,15 +774,17 @@ def quantum_numbers_to_angular_ket(
           Optional, only needed for concrete angular matrix elements.
 
     """
-    if all(qn is None for qn in [j_c, f_c, j_r]):
+    with contextlib.suppress(InvalidQuantumNumbersError, ValueError):
         return AngularKetLS(
             s_c=s_c, l_c=l_c, s_r=s_r, l_r=l_r, s_tot=s_tot, l_tot=l_tot, j_tot=j_tot, f_tot=f_tot, m=m, species=species
         )
-    if all(qn is None for qn in [s_tot, l_tot, f_c]):
+
+    with contextlib.suppress(InvalidQuantumNumbersError, ValueError):
         return AngularKetJJ(
             s_c=s_c, l_c=l_c, j_c=j_c, s_r=s_r, l_r=l_r, j_r=j_r, j_tot=j_tot, f_tot=f_tot, m=m, species=species
         )
-    if all(qn is None for qn in [s_tot, l_tot, j_tot]):
+
+    with contextlib.suppress(InvalidQuantumNumbersError, ValueError):
         return AngularKetFJ(
             s_c=s_c, l_c=l_c, j_c=j_c, f_c=f_c, s_r=s_r, l_r=l_r, j_r=j_r, f_tot=f_tot, m=m, species=species
         )

tests/test_all_elements.py

@@ -18,7 +18,7 @@ def test_magnetic(species_name: str) -> None:
     if species.number_valence_electrons == 1:
         state = RydbergStateSQDTAlkali(species, n=50, l=0, f=i_c + 0.5)
         state.radial.create_wavefunction()
-        with pytest.raises(ValueError, match="j_tot must be set"):
+        with pytest.raises(ValueError, match="Invalid combination of angular quantum numbers provided"):
             RydbergStateSQDTAlkali(species, n=50, l=1)
     elif species.number_valence_electrons == 2 and species._quantum_defects is not None:  # noqa: SLF001
         for s_tot in [0, 1]: