Handle monoatomic species for DLPNO methods in Orca

Generalize the H-atom-specific check to all monoatomic species when using DLPNO methods in Orca, as these methods are incompatible with single-atom systems that lack electron pairs to correlate.

Added tests for trsh regard monoatomic

Author: calvinp0

arc/job/trsh.py

@@ -838,6 +838,7 @@ def trsh_ess_job(label: str,
                  cpu_cores: int,
                  ess_trsh_methods: list,
                  is_h: bool = False,
+                 is_monoatomic: bool = False,
                  ) -> tuple:
     """
     Troubleshoot issues related to the electronic structure software, such as convergence.
@@ -856,6 +857,7 @@ def trsh_ess_job(label: str,
         cpu_cores (int): The total number of cpu cores requested for a job.
         ess_trsh_methods (list): The troubleshooting methods tried for this job.
         is_h (bool): Whether the species is a hydrogen atom (or its isotope). e.g., H, D, T.
+        is_monoatomic (bool): Whether the species is monoatomic (single atom).
 
     Todo:
         - Change server to one that has the same ESS if running out of disk space.
@@ -1016,7 +1018,10 @@ def trsh_ess_job(label: str,
             couldnt_trsh = True
 
     elif 'orca' in software:
-        if 'Memory' in job_status['keywords']:
+        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. '
+                            f'This should have been caught by the Scheduler before job submission.')
+        elif 'Memory' in job_status['keywords']:
             # Increase memory allocation.
             # job_status will be for example
             # `Error  (ORCA_SCF): Not enough memory available! Please increase MaxCore to more than: 289 MB`.
@@ -1067,9 +1072,6 @@ def trsh_ess_job(label: str,
             logger.info(f'Troubleshooting {job_type} job in {software} for {label} using {cpu_cores} cpu cores.')
             if 'cpu' not in ess_trsh_methods:
                 ess_trsh_methods.append('cpu')
-        elif 'dlpno' in level_of_theory.method and is_h:
-            logger.error('DLPNO method is not supported for H atom (or its isotope D or T) in Orca.')
-            couldnt_trsh = True
         else:
             couldnt_trsh = True
 

arc/job/trsh_test.py

@@ -11,6 +11,7 @@
 
 import arc.job.trsh as trsh
 from arc.common import ARC_TESTING_PATH
+from arc.exceptions import TrshError
 from arc.imports import settings
 from arc.parser.parser import parse_1d_scan_energies
 
@@ -775,6 +776,26 @@ def test_trsh_ess_job(self):
         self.assertIn('cpu', ess_trsh_methods)
         self.assertEqual(cpu_cores, 10)
 
+        # Orca: test 5
+        # Test that DLPNO + monoatomic species raises TrshError
+        label = 'H'
+        level_of_theory = {'method': 'dlpno-ccsd(T)'}
+        server = 'server1'
+        job_type = 'sp'
+        software = 'orca'
+        fine = True
+        memory_gb = 16
+        cpu_cores = 12
+        num_heavy_atoms = 0
+        ess_trsh_methods = []
+        job_status = {'keywords': ['MDCI', 'Memory'],
+                      'error': 'MDCI error in Orca. Assuming memory allocation error.'}
+        with self.assertRaises(TrshError):
+            trsh.trsh_ess_job(label, level_of_theory, server, job_status,
+                              job_type, software, fine, memory_gb,
+                              num_heavy_atoms, cpu_cores, ess_trsh_methods,
+                              is_h=True, is_monoatomic=True)
+
     def test_determine_job_log_memory_issues(self):
         """Test the determine_job_log_memory_issues() function."""
         job_log_path_1 = os.path.join(ARC_TESTING_PATH, 'job_log', 'no_issues.log')