Added tests for max steps and inaccurate quadrature, including parsin…

…g test checks
ReactionMechanismGenerator · Aug 11, 2024 · 286be64 · 286be64
1 parent 8b4d096
commit 286be64
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diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py
@@ -120,6 +120,25 @@ def test_determine_ess_status(self):
         )
         self.assertFalse(line)
 
+        path = os.path.join(self.base_path["gaussian"], "maxsteps.out")
+        status, keywords, error, line = trsh.determine_ess_status(
+            output_path=path, species_label="Zr2O4H", job_type="opt"
+        )
+        self.assertEqual(status, "errored")
+        self.assertEqual(keywords, ["MaxOptCycles", "GL9999", "SCF"])
+        self.assertEqual(error, "Maximum optimization cycles reached.")
+        self.assertIn("Number of steps exceeded", line)
+
+        path = os.path.join(self.base_path["gaussian"], "inaccurate_quadrature.out")
+        status, keywords, error, line = trsh.determine_ess_status(
+            output_path=path, species_label="Zr2O4H", job_type="opt"
+        )
+        self.assertEqual(status, "errored")
+        self.assertEqual(keywords, ["InaccurateQuadrature", "GL502"])
+        self.assertEqual(error, "Inaccurate quadrature in CalDSu")
+        self.assertIn("Inaccurate quadrature in CalDSu", line)
+
+
         # QChem
 
         path = os.path.join(self.base_path["qchem"], "H2_opt.out")
@@ -396,17 +415,69 @@ def test_trsh_ess_job(self):
 
         # Gaussian: test 6
         job_status = {'keywords': ['SCF', 'GL502', 'NoSymm']}
-        ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO' ]
+        ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)',
+                            'scf=(Noincfock)', 'scf=(NoVarAcc)']
         output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \
             memory, shift, cpu_cores, couldnt_trsh = 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)
         self.assertTrue(couldnt_trsh)
         self.assertIn(
-            "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO']; ",
+            "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)']; ",
             output_errors,
         )
 
+        # Gaussian: test 7
+        job_status = {'keywords': ['MaxOptCycles', 'GL9999','SCF']}
+        ess_trsh_methods = ['int=(Acc2E=14)']
+        output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \
+            memory, shift, cpu_cores, couldnt_trsh = 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)
+        self.assertFalse(couldnt_trsh)
+        self.assertIn('opt=(maxcycle=200)', ess_trsh_methods)
+
+        # Gaussian: test 8 - part 1
+        # 'InaccurateQuadrature', 'GL502'
+        job_status = {'keywords': ['InaccurateQuadrature', 'GL502']}
+        ess_trsh_methods = ['int=(Acc2E=14)']
+        output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \
+            memory, shift, cpu_cores, couldnt_trsh = 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)
+        self.assertFalse(couldnt_trsh)
+        self.assertIn('int=(Acc2E=14)', ess_trsh_methods)
+        self.assertIn('int=grid=300590', ess_trsh_methods)
+
+        # Gaussian: test 8 - part 2
+        # 'InaccurateQuadrature', 'GL502'
+        job_status = {'keywords': ['InaccurateQuadrature', 'GL502']}
+        ess_trsh_methods = ['int=(Acc2E=14)', 'int=grid=300590']
+        output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \
+            memory, shift, cpu_cores, couldnt_trsh = 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)
+        self.assertFalse(couldnt_trsh)
+        self.assertIn('int=(Acc2E=14)', ess_trsh_methods)
+        self.assertIn('int=grid=300590', ess_trsh_methods)
+        self.assertIn('scf=(NoVarAcc)', ess_trsh_methods)
+
+        # Gaussian: test 8 - part 3
+        # 'InaccurateQuadrature', 'GL502'
+        job_status = {'keywords': ['InaccurateQuadrature', 'GL502']}
+        ess_trsh_methods = ['int=(Acc2E=14)', 'int=grid=300590', 'scf=(NoVarAcc)']
+        output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \
+            memory, shift, cpu_cores, couldnt_trsh = 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)
+        self.assertFalse(couldnt_trsh)
+        self.assertIn('int=(Acc2E=14)', ess_trsh_methods)
+        self.assertIn('int=grid=300590', ess_trsh_methods)
+        self.assertIn('scf=(NoVarAcc)', ess_trsh_methods)
+        self.assertIn('guess=INDO', ess_trsh_methods)
+
+
+
         # Test Q-Chem
         software = "qchem"
         ess_trsh_methods = ["change_node"]