Refine DLPNO monoatomic logic and update CABS test coverage

Restricts the DLPNO incompatibility check in ORCA to single-electron species only, as heavier monoatomic species are supported. Additionally, updates the test suite to reflect the transition of the CABS basis from the auxiliary basis string to its own dedicated attribute.

Author: calvinp0

arc/job/trsh.py

@@ -1018,8 +1018,8 @@ def trsh_ess_job(label: str,
             couldnt_trsh = True
 
     elif 'orca' in software:
-        if 'dlpno' in level_of_theory.method and (is_monoatomic or is_h):
-            raise TrshError(f'DLPNO methods are incompatible with monoatomic species {label} in Orca. '
+        if 'dlpno' in level_of_theory.method and is_h:
+            raise TrshError(f'DLPNO methods are incompatible with single-electron species {label} in Orca. '
                             f'This should have been caught by the Scheduler before job submission.')
         elif 'Memory' in job_status['keywords']:
             # Increase memory allocation.

arc/main_test.py

@@ -298,14 +298,14 @@ def test_determine_model_chemistry_for_job_types(self):
                    freq_level={'method': 'B3LYP/G', 'basis': 'cc-pVDZ(fi/sf/fw)', 'auxiliary_basis': 'def2-svp/C',
                                'dispersion': 'DEF2-tzvp/c'},
                    sp_level={'method': 'DLPNO-CCSD(T)-F12', 'basis': 'cc-pVTZ-F12',
-                             'auxiliary_basis': 'aug-cc-pVTZ/C cc-pVTZ-F12-CABS'},
+                             'auxiliary_basis': 'aug-cc-pVTZ/C', 'cabs': 'cc-pVTZ-F12-CABS'},
                    calc_freq_factor=False, compute_thermo=False)
         self.assertEqual(arc9.opt_level.simple(), 'wb97xd/def2tzvp')
         self.assertEqual(str(arc9.freq_level), 'b3lyp/g/cc-pvdz(fi/sf/fw), auxiliary_basis: def2-svp/c, '
                                                'dispersion: def2-tzvp/c, software: gaussian')
         self.assertEqual(str(arc9.sp_level),
-                         'dlpno-ccsd(t)-f12/cc-pvtz-f12, auxiliary_basis: aug-cc-pvtz/c cc-pvtz-f12-cabs, '
-                         'software: orca')
+                         'dlpno-ccsd(t)-f12/cc-pvtz-f12, auxiliary_basis: aug-cc-pvtz/c, '
+                         'cabs: cc-pvtz-f12-cabs, software: orca')
 
         # Test using default frequency and orbital level for composite job, also forbid rotors job
         arc10 = ARC(project='test', composite_method='cbs-qb3', calc_freq_factor=False,