Extra Gauss Test

ReactionMechanismGenerator · Nov 24, 2023 · b074528 · b074528
1 parent 5512880
commit b074528
Showing 1 changed file with 50 additions and 0 deletions.
diff --git a/arc/job/adapters/gaussian_test.py b/arc/job/adapters/gaussian_test.py
@@ -274,6 +274,28 @@ def setUpClass(cls):
                                             args=args
                                             )
 
+        # Gaussian: Checkfile error and SCF error
+        # First SCF error - qc,nosymm
+        job_status = {'keywords': ['SCF', 'NoSymm', 'GL301']}
+        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)
+        args = {'keyword': {}, 'block': {}}
+        if trsh_keyword:
+            args['trsh'] = {'trsh': trsh_keyword}
+        cls.job_16 = GaussianAdapter(execution_type='local',
+                                          job_type='sp',
+                                          level=Level(method='wb97xd'),
+                                            fine=True,
+                                            ess_trsh_methods=ess_trsh_methods,
+                                            project='test',
+                                            project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'),
+                                            species=[spc_11],
+                                            testing=True,
+                                            args=args
+                                            )
+
     def test_set_cpu_and_mem(self):
         """Test assigning number of cpu's and memory"""
         self.job_8.input_file_memory = None
@@ -619,6 +641,34 @@ def test_trsh_write_input_file(self):
 """
         self.assertEqual(content_15, job_15_expected_input_file)
 
+        self.job_16.write_input_file()
+        with open(os.path.join(self.job_16.local_path, input_filenames[self.job_16.job_adapter]), 'r') as f:
+            content_16 = f.read()
+
+        job_16_expected_input_file = """%chk=check.chk
+%mem=14336mb
+%NProcShared=8
+
+#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=mix wb97xd   IOp(2/9=2000)      nosymm  scf=(NDump=30,NoDIIS,direct,tight,xqc)
+
+ethanol
+
+0 1
+C       1.16582100   -0.40435500    0.00000000
+C       0.00000000    0.55180500    0.00000000
+O      -1.18946000   -0.21419400    0.00000000
+H      -1.94125800    0.37518500    0.00000000
+H       2.10540200    0.14511600    0.00000000
+H       1.13062400   -1.03878500    0.88303200
+H       1.13062400   -1.03878500   -0.88303200
+H       0.04768200    1.19305700    0.88359100
+H       0.04768200    1.19305700   -0.88359100
+
+
+"""
+
+        self.assertEqual(content_16, job_16_expected_input_file)
+
     @classmethod
     def tearDownClass(cls):
         """