Warn if 'year' is specified on non-Arkane levels

The 'year' attribute is only consumed when part of arkane_level_of_theory for database matching. This adds a warning if it is specified for other job levels (e.g., sp_level, opt_level) where it is currently ignored.

Author: calvinp0

arc/main.py

@@ -406,6 +406,7 @@ def __init__(self,
             self.job_types['opt'] = True  # Run the optimizations, self.fine_only will make sure that they are fine.
 
         self.set_levels_of_theory()  # All level of theories should be Level types after this call.
+        self._warn_year_on_non_arkane_levels()
         if self.thermo_adapter == 'arkane':
             self.check_arkane_level_of_theory()
 
@@ -1155,6 +1156,20 @@ def process_level_of_theory(self):
 
         self.level_of_theory = ''  # Reset the level_of_theory argument to avoid conflicts upon restarting ARC.
 
+    def _warn_year_on_non_arkane_levels(self):
+        """
+        Warn if ``year`` was specified on any Level other than ``arkane_level_of_theory``.
+        The ``year`` attribute only affects Arkane database matching and is ignored elsewhere.
+        """
+        for attr_name in ('sp_level', 'opt_level', 'freq_level', 'scan_level', 'irc_level',
+                          'conformer_opt_level', 'conformer_sp_level', 'orbitals_level'):
+            level = getattr(self, attr_name, None)
+            if isinstance(level, Level) and level.year is not None:
+                logger.warning(
+                    f'The "year" attribute on {attr_name} ({level.simple()}) has no effect. '
+                    f'Year is only used for Arkane database matching via arkane_level_of_theory.'
+                )
+
     def check_arkane_level_of_theory(self):
         """
         Check that the level of theory has AEC in Arkane.

arc/main_test.py

@@ -340,6 +340,23 @@ def test_determine_model_chemistry_for_job_types(self):
         self.assertEqual(arc14.freq_level.simple(), 'pm6')
         self.assertEqual(arc14.sp_level.simple(), 'amber')
 
+        # Test explicit year in arkane_level_of_theory dictionary
+        arc15 = ARC(project='test',
+                    sp_level='wb97xd/def2tzvp',
+                    opt_level='wb97xd/def2tzvp',
+                    arkane_level_of_theory={'method': 'wb97xd', 'basis': 'def2tzvp', 'year': 2023},
+                    bac_type=None,
+                    calc_freq_factor=False, compute_thermo=False)
+        self.assertEqual(arc15.arkane_level_of_theory.year, 2023)
+
+        # Test warning when year is specified on sp_level instead of arkane_level_of_theory
+        with self.assertLogs('arc', level='WARNING') as cm:
+            ARC(project='test',
+                sp_level={'method': 'wb97xd', 'basis': 'def2tzvp', 'year': 2023},
+                opt_level='wb97xd/def2tzvp',
+                calc_freq_factor=False, compute_thermo=False)
+        self.assertTrue(any('year' in msg and 'sp_level' in msg for msg in cm.output))
+
     def test_determine_unique_species_labels(self):
         """Test the determine_unique_species_labels method"""
         spc0 = ARCSpecies(label='spc0', smiles='CC', compute_thermo=False)