From 03b75e5ef7a67e8b0c95b61d7f5c4a3926bbf500 Mon Sep 17 00:00:00 2001
From: Alon Grinberg Dana <alon@technion.ac.il>
Date: Tue, 3 Sep 2024 07:46:35 +0300
Subject: [PATCH] Tests: CASPT2 (RS2C)

---
 arc/job/adapters/molpro_test.py | 60 +++++++++++++++++++++++++++++++--
 1 file changed, 57 insertions(+), 3 deletions(-)

diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py
index bd4659c9a2..ddcff0903d 100644
--- a/arc/job/adapters/molpro_test.py
+++ b/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)