Tests: CASPT2 (RS2C)

arc/job/adapters/molpro_test.py

@@ -72,6 +72,16 @@ def setUpClass(cls):
                                                                              H     -0.93116   -0.20169    0.00000"""])],
                                   testing=True,
                                   )
+        cls.job_6 = MolproAdapter(execution_type='queue',
+                                  job_type='sp',
+                                  level=Level(method='MP2_CASSCF_RS2C', basis='aug-cc-pVTZ'),  # CASPT2
+                                  project='test',
+                                  project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_6'),
+                                  species=[ARCSpecies(label='HNO_t', xyz=["""N     -0.08142    0.37454    0.00000
+                                                                             O      1.01258   -0.17285    0.00000
+                                                                             H     -0.93116   -0.20169    0.00000"""])],
+                                  testing=True,
+                                  )
 
     def test_set_cpu_and_mem(self):
         """Test assigning number of cpu's and memory"""
@@ -294,10 +304,54 @@ def test_write_mrci_input_file(self):
 ---;
 
 """
-        print('*****')
-        print(content_5)
         self.assertEqual(content_5, job_5_expected_input_file)
 
+        self.job_6.cpu_cores = 48
+        self.job_6.set_input_file_memory()
+        self.job_6.write_input_file()
+        with open(os.path.join(self.job_6.local_path, input_filenames[self.job_6.job_adapter]), 'r') as f:
+            content_6 = f.read()
+        job_6_expected_input_file = """***,HNO_t
+memory,Total=438,m;
+
+geometry={angstrom;
+N      -0.08142000    0.37454000    0.00000000
+O       1.01258000   -0.17285000    0.00000000
+H      -0.93116000   -0.20169000    0.00000000}
+
+gprint,orbitals;
+
+basis=aug-cc-pvtz
+
+
+
+int;
+{hf;
+ maxit,999;
+ wf,spin=0,charge=0;}
+
+
+
+{mp2;
+ wf,spin=0,charge=0;}
+
+{casscf;
+ maxit,999;
+ wf,spin=0,charge=0;}
+
+{rs2c;
+ maxit,999;
+ wf,spin=0,charge=0;};
+
+
+
+---;
+
+"""
+        print('*****')
+        print(content_6)
+        self.assertEqual(content_6, job_6_expected_input_file)
+
     def test_set_files(self):
         """Test setting files"""
         job_1_files_to_upload = [{'file_name': 'submit.sub',
@@ -326,7 +380,7 @@ def tearDownClass(cls):
         Delete all project directories created during these unit tests
         """
         for folder in ['test_MolproAdapter_1', 'test_MolproAdapter_2', 'test_MolproAdapter_3', 'test_MolproAdapter_4',
-                       'test_MolproAdapter_5']:
+                       'test_MolproAdapter_5', 'test_MolproAdapter_6']:
             shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', folder), ignore_errors=True)