MRCC route in Molpro

Author: alongd

arc/job/adapters/molpro.py

@@ -34,6 +34,20 @@
     settings['default_job_settings'], settings['global_ess_settings'], settings['input_filenames'], \
     settings['output_filenames'], settings['servers'], settings['submit_filenames']
 
+# Methods that native Molpro does not support but its MRCC plugin does.
+# When the level's method matches one of these (case-insensitive), the adapter
+# emits a ``{mrcc,method=...}`` plugin call instead of a bare directive that
+# Molpro's input parser would reject with "Unknown command or directive".
+# Compared against the lowercased ``Level.method``.
+MRCC_ROUTED_METHODS = frozenset({
+    'ccsdt',
+    'ccsdt(q)',
+    'ccsdtq',
+    'ccsdtq(p)',
+    'ccsdtqp',
+})
+
+
 input_template = """***,${label}
 memory,Total=${memory},m;
 
@@ -232,6 +246,12 @@ def write_input_file(self) -> None:
         if not is_restricted(self):
             input_dict['restricted'] = 'u'
 
+        if self.level.method in MRCC_ROUTED_METHODS:
+            # Restriction is implicit from the preceding {hf;...} block; the
+            # MRCC plugin call does not accept a 'u'/'r' prefix.
+            input_dict['method'] = '{mrcc,method=' + self.level.method.upper() + '}'
+            input_dict['restricted'] = ''
+
         # Job type specific options
         if self.job_type in ['opt', 'optfreq', 'conf_opt']:
             keywords = ['optg', 'root=2', 'method=qsd', 'readhess', "savexyz='geometry.xyz'"] if self.is_ts \

arc/job/adapters/molpro_test.py

@@ -97,6 +97,24 @@ def setUpClass(cls):
                                                               'closed': [1, 0, 0, 0, 0, 0, 0, 0]})],
                                   testing=True,
                                   )
+        cls.job_mrcc_ccsdt = MolproAdapter(execution_type='queue',
+                                           job_type='sp',
+                                           level=Level(method='CCSDT', basis='cc-pVDZ'),
+                                           project='test',
+                                           project_directory=os.path.join(ARC_TESTING_PATH,
+                                                                          'test_MolproAdapter_mrcc_ccsdt'),
+                                           species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=3)],
+                                           testing=True,
+                                           )
+        cls.job_mrcc_ccsdtq = MolproAdapter(execution_type='queue',
+                                            job_type='sp',
+                                            level=Level(method='CCSDT(Q)', basis='cc-pVDZ'),
+                                            project='test',
+                                            project_directory=os.path.join(ARC_TESTING_PATH,
+                                                                           'test_MolproAdapter_mrcc_ccsdtq'),
+                                            species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'], multiplicity=1)],
+                                            testing=True,
+                                            )
 
     def test_set_cpu_and_mem(self):
         """Test assigning number of cpu's and memory"""
@@ -441,6 +459,80 @@ def test_write_mrci_input_file(self):
 """
         self.assertEqual(content_7, job_7_expected_input_file)
 
+    def test_write_input_file_mrcc_routing(self):
+        """Methods unsupported by native Molpro but supported by MRCC are routed through the MRCC plugin."""
+        self.job_mrcc_ccsdt.cpu_cores = 48
+        self.job_mrcc_ccsdt.set_input_file_memory()
+        self.job_mrcc_ccsdt.write_input_file()
+        with open(os.path.join(self.job_mrcc_ccsdt.local_path,
+                               input_filenames[self.job_mrcc_ccsdt.job_adapter]), 'r') as f:
+            content_ccsdt = f.read()
+        expected_ccsdt = """***,spc1
+memory,Total=438,m;
+
+geometry={angstrom;
+O       0.00000000    0.00000000    1.00000000}
+
+gprint,orbitals;
+
+basis=cc-pvdz
+
+
+
+int;
+
+{hf;
+ maxit,999;
+ wf,spin=2,charge=0;
+}
+
+{mrcc,method=CCSDT}
+
+
+
+---;
+
+"""
+        self.assertEqual(content_ccsdt, expected_ccsdt)
+        # Sanity: the bare directive Molpro rejects must NOT appear on its own line.
+        self.assertNotIn('\nccsdt;\n', content_ccsdt)
+        self.assertNotIn('\nuccsdt;\n', content_ccsdt)
+
+        self.job_mrcc_ccsdtq.cpu_cores = 48
+        self.job_mrcc_ccsdtq.set_input_file_memory()
+        self.job_mrcc_ccsdtq.write_input_file()
+        with open(os.path.join(self.job_mrcc_ccsdtq.local_path,
+                               input_filenames[self.job_mrcc_ccsdtq.job_adapter]), 'r') as f:
+            content_ccsdtq = f.read()
+        expected_ccsdtq = """***,spc1
+memory,Total=438,m;
+
+geometry={angstrom;
+O       0.00000000    0.00000000    1.00000000}
+
+gprint,orbitals;
+
+basis=cc-pvdz
+
+
+
+int;
+
+{hf;
+ maxit,999;
+ wf,spin=0,charge=0;
+}
+
+{mrcc,method=CCSDT(Q)}
+
+
+
+---;
+
+"""
+        self.assertEqual(content_ccsdtq, expected_ccsdtq)
+        self.assertNotIn('\nccsdt(q);\n', content_ccsdtq)
+
     def test_set_files(self):
         """Test setting files"""
         job_1_files_to_upload = [{'file_name': 'submit.sub',
@@ -468,7 +560,8 @@ 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']:
+        for folder in ['test_MolproAdapter_1', 'test_MolproAdapter_2',
+                       'test_MolproAdapter_mrcc_ccsdt', 'test_MolproAdapter_mrcc_ccsdtq']:
             shutil.rmtree(os.path.join(ARC_TESTING_PATH, folder), ignore_errors=True)