f! molpro test

ReactionMechanismGenerator · Sep 11, 2024 · 5c776f5 · 5c776f5
1 parent 837db38
commit 5c776f5
Showing 1 changed file with 108 additions and 25 deletions.
diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py
@@ -82,6 +82,16 @@ def setUpClass(cls):
                                                                              H     -0.93116   -0.20169    0.00000"""])],
                                   testing=True,
                                   )
+        cls.job_7 = 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_7'),
+                                  species=[ARCSpecies(label='N', xyz=["""N     0.0    0.0    0.0"""],
+                                                      active={'occ': [3, 1, 1, 0, 1, 0, 0, 0],
+                                                              'closed': [1, 0, 0, 0, 0, 0, 0, 0]})],
+                                  testing=True,
+                                  )
 
     def test_set_cpu_and_mem(self):
         """Test assigning number of cpu's and memory"""
@@ -120,14 +130,18 @@ def test_write_input_file(self):
 geometry={angstrom;
 O       0.00000000    0.00000000    1.00000000}
 
+gprint,orbitals;
+
 basis=cc-pvtz-f12
 
 
 
 int;
+
 {hf;
  maxit,999;
- wf,spin=2,charge=0;}
+ wf,spin=2,charge=0;
+}
 
 uccsd(t)-f12;
 
@@ -149,14 +163,18 @@ def test_write_input_file(self):
 geometry={angstrom;
 O       0.00000000    0.00000000    1.00000000}
 
+gprint,orbitals;
+
 basis=cc-pvqz
 
 
 
 int;
+
 {hf;
  maxit,999;
- wf,spin=2,charge=0;}
+ wf,spin=2,charge=0;
+}
 
 uccsd(t);
 
@@ -189,17 +207,21 @@ def test_write_mrci_input_file(self):
 
 
 int;
+
 {hf;
  maxit,999;
- wf,spin=0,charge=0;}
+ wf,spin=0,charge=0;
+}
 
 {casscf;
  maxit,999;
- wf,spin=0,charge=0;}
- 
+ wf,spin=0,charge=0;
+}
+
 {mrci;
  maxit,999;
- wf,spin=0,charge=0;};
+ wf,spin=0,charge=0;
+}
 
 
 
@@ -233,17 +255,21 @@ def test_write_mrci_input_file(self):
 
 
 int;
+
 {hf;
  maxit,999;
- wf,spin=0,charge=0;}
+ wf,spin=0,charge=0;
+}
 
 {casscf;
  maxit,999;
- wf,spin=0,charge=0;}
- 
+ wf,spin=0,charge=0;
+}
+
 {mrci-f12;
  maxit,999;
- wf,spin=0,charge=0;};
+ wf,spin=0,charge=0;
+}
 
 
 
@@ -277,22 +303,27 @@ def test_write_mrci_input_file(self):
 
 
 int;
+
 {hf;
  maxit,999;
- wf,spin=0,charge=0;}
-
+ wf,spin=0,charge=0;
+}
 
 
 {mp2;
- wf,spin=0,charge=0;}
+ wf,spin=0,charge=0;
+}
 
 {casscf;
  maxit,999;
- wf,spin=0,charge=0;}
+ wf,spin=0,charge=0;
+}
 
 {mrci-f12;
  maxit,999;
- wf,spin=0,charge=0;};
+ wf,spin=0,charge=0;
+}
+
 
 
 
@@ -326,32 +357,85 @@ def test_write_mrci_input_file(self):
 
 
 int;
+
 {hf;
  maxit,999;
- wf,spin=0,charge=0;}
-
+ wf,spin=0,charge=0;
+}
 
 
 {mp2;
- wf,spin=0,charge=0;}
+ wf,spin=0,charge=0;
+}
 
 {casscf;
  maxit,999;
- wf,spin=0,charge=0;}
+ wf,spin=0,charge=0;
+}
 
 {rs2c;
  maxit,999;
- wf,spin=0,charge=0;};
+ wf,spin=0,charge=0;
+}
+
 
 
 
 ---;
 
 """
-        print('*****')
-        print(content_6)
         self.assertEqual(content_6, job_6_expected_input_file)
 
+        self.job_7.cpu_cores = 48
+        self.job_7.set_input_file_memory()
+        self.job_7.write_input_file()
+        with open(os.path.join(self.job_7.local_path, input_filenames[self.job_7.job_adapter]), 'r') as f:
+            content_7 = f.read()
+        job_7_expected_input_file = """***,N
+memory,Total=438,m;
+
+geometry={angstrom;
+N       0.00000000    0.00000000    0.00000000}
+
+gprint,orbitals;
+
+basis=aug-cc-pvtz
+
+
+
+int;
+
+{hf;
+ maxit,999;
+ wf,spin=3,charge=0;
+}
+
+
+{mp2;
+ wf,spin=3,charge=0;
+}
+
+{casscf;
+ maxit,999;
+ wf,spin=3,charge=0;
+ occ,3,1,1,0,1,0,0,0;
+ closed,1,0,0,0,0,0,0,0;
+ state,1;
+}
+
+{rs2c;
+ maxit,999;
+ wf,spin=3,charge=0;
+}
+
+
+
+
+---;
+
+"""
+        self.assertEqual(content_7, job_7_expected_input_file)
+
     def test_set_files(self):
         """Test setting files"""
         job_1_files_to_upload = [{'file_name': 'submit.sub',
@@ -379,9 +463,8 @@ 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', 'test_MolproAdapter_3', 'test_MolproAdapter_4',
-                       'test_MolproAdapter_5', 'test_MolproAdapter_6']:
-            shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', folder), ignore_errors=True)
+        for i in range(10):
+            shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', f'test_MolproAdapter_{i}'), ignore_errors=True)
 
 
 if __name__ == '__main__':