Tests: Molpro MRCI implementation

arc/job/adapters/molpro_test.py

@@ -43,6 +43,26 @@ def setUpClass(cls):
                                   species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])],
                                   testing=True,
                                   )
+        cls.job_3 = MolproAdapter(execution_type='queue',
+                                  job_type='sp',
+                                  level=Level(method='MRCI', basis='aug-cc-pvtz-f12'),
+                                  project='test',
+                                  project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_3'),
+                                  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,
+                                  )
+        cls.job_4 = MolproAdapter(execution_type='queue',
+                            job_type='sp',
+                            level=Level(method='MRCI-F12', basis='aug-cc-pvtz-f12'),
+                            project='test',
+                            project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_4'),
+                            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"""
@@ -57,26 +77,26 @@ def test_set_input_file_memory(self):
         self.job_1.input_file_memory = None
         self.job_1.cpu_cores = 48
         self.job_1.set_input_file_memory()
-        self.assertEqual(self.job_1.input_file_memory, 40)
+        self.assertEqual(self.job_1.input_file_memory, 438)
 
         self.job_1.cpu_cores = 8
         self.job_1.set_input_file_memory()
-        self.assertEqual(self.job_1.input_file_memory, 235)
+        self.assertEqual(self.job_1.input_file_memory, 438)
 
         self.job_1.input_file_memory = None
         self.job_1.cpu_cores = 1
         self.job_1.set_input_file_memory()
-        self.assertEqual(self.job_1.input_file_memory, 1880)
+        self.assertEqual(self.job_1.input_file_memory, 438)
 
     def test_write_input_file(self):
-        """Test writing Gaussian input files"""
+        """Test writing Molpro input files"""
         self.job_1.cpu_cores = 48
         self.job_1.set_input_file_memory()
         self.job_1.write_input_file()
         with open(os.path.join(self.job_1.local_path, input_filenames[self.job_1.job_adapter]), 'r') as f:
             content_1 = f.read()
         job_1_expected_input_file = """***,spc1
-memory,40,m;
+memory,Total=438,m;
 
 geometry={angstrom;
 O       0.00000000    0.00000000    1.00000000}
@@ -105,7 +125,7 @@ def test_write_input_file(self):
         with open(os.path.join(self.job_2.local_path, input_filenames[self.job_2.job_adapter]), 'r') as f:
             content_2 = f.read()
         job_2_expected_input_file = """***,spc1
-memory,40,m;
+memory,Total=438,m;
 
 geometry={angstrom;
 O       0.00000000    0.00000000    1.00000000}
@@ -128,6 +148,96 @@ def test_write_input_file(self):
 """
         self.assertEqual(content_2, job_2_expected_input_file)
 
+    def test_write_mrci_input_file(self):
+        """Test writing MRCI Molpro input files"""
+        self.job_3.cpu_cores = 48
+        self.job_3.set_input_file_memory()
+        self.job_3.write_input_file()
+        with open(os.path.join(self.job_3.local_path, input_filenames[self.job_3.job_adapter]), 'r') as f:
+            content_3 = f.read()
+        job_3_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-f12
+
+
+
+int;
+{hf;
+maxit,1000;
+wf,spin=0,charge=0;}
+
+{casscf;
+ maxit,999;
+ wf,spin=0,charge=0;}
+ 
+{mrci;
+ maxit,999;
+ wf,spin=0,charge=0;};
+
+
+
+
+E_mrci=energy;
+E_mrci_Davidson=energd;
+
+table,E_mrci,E_mrci_Davidson;
+---;
+
+"""
+        self.assertEqual(content_3, job_3_expected_input_file)
+
+        self.job_4.cpu_cores = 48
+        self.job_4.set_input_file_memory()
+        self.job_4.write_input_file()
+        with open(os.path.join(self.job_4.local_path, input_filenames[self.job_4.job_adapter]), 'r') as f:
+            content_4 = f.read()
+        job_4_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-f12
+
+
+
+int;
+{hf;
+maxit,1000;
+wf,spin=0,charge=0;}
+
+{casscf;
+ maxit,999;
+ wf,spin=0,charge=0;}
+ 
+{mrci-f12;
+ maxit,999;
+ wf,spin=0,charge=0;};
+
+
+
+
+E_mrci=energy;
+E_mrci_Davidson=energd;
+
+table,E_mrci,E_mrci_Davidson;
+---;
+
+"""
+        self.assertEqual(content_4, job_4_expected_input_file)
+
     def test_set_files(self):
         """Test setting files"""
         job_1_files_to_upload = [{'file_name': 'submit.sub',
@@ -155,7 +265,7 @@ def tearDownClass(cls):
         A function that is run ONCE after all unit tests in this class.
         Delete all project directories created during these unit tests
         """
-        for folder in ['test_MolproAdapter_1', 'test_MolproAdapter_2']:
+        for folder in ['test_MolproAdapter_1', 'test_MolproAdapter_2', 'test_MolproAdapter_3', 'test_MolproAdapter_4']:
             shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', folder), ignore_errors=True)