molpro test updates

Fixed local var min_mem_value

Update core reduction logic test for MP

Author: calvinp0

arc/job/adapters/molpro.py

@@ -357,13 +357,13 @@ def set_input_file_memory(self) -> None:
                     if available_cores < current_cpu_cores:
                         self.cpu_cores = available_cores
                         logger.info(f'Changing the number of cpu_cores from {current_cpu_cores} to {self.cpu_cores}')
-            # Situation may occur when the required memory per process by Molpro is only enough for 1 cpu core for us to use (for example, 4300 MW -> 32.04GB and if we have 64GB, we can only use 1 cpu core)
-            # And this means that for 1 CPU, we may end up using all 64GB of memory which approximates to 8600 MW. We need to take precaution here and not use all the memory. 
-            # We will therefore, limit the MW to 4300 MW
-            self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores))
-            if self.cpu_cores == 1 and self.input_file_memory > min_memory_value:
-                self.input_file_memory = min_memory_value
-                logger.info(f'Changing the input_file_memory from {self.input_file_memory} to {min_memory_value} as the number of cpu_cores will be restricted to 1 due to the memory requirements of Molpro')
+                    # Situation may occur when the required memory per process by Molpro is only enough for 1 cpu core for us to use (for example, 4300 MW -> 32.04GB and if we have 64GB, we can only use 1 cpu core)
+                    # And this means that for 1 CPU, we may end up using all 64GB of memory which approximates to 8600 MW. We need to take precaution here and not use all the memory.
+                    # We will therefore, limit the MW to 4300 MW
+                    self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores))
+                    if self.cpu_cores == 1 and self.input_file_memory > min_memory_value:
+                        self.input_file_memory = min_memory_value
+                        logger.info(f'Changing the input_file_memory from {self.input_file_memory} to {min_memory_value} as the number of cpu_cores will be restricted to 1 due to the memory requirements of Molpro')
 
     def execute_incore(self):
         """

arc/job/adapters/molpro_test.py

@@ -64,6 +64,17 @@ def setUpClass(cls):
                                   job_memory_gb=64,
                                   )
 
+        cls.job_5 = MolproAdapter(execution_type='queue',
+                                  job_type='opt',
+                                  level=Level(method='CCSD(T)', basis='cc-pVQZ'),
+                                  project='test',
+                                  project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'),
+                                  species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])],
+                                  testing=True,
+                                  ess_trsh_methods=['memory','cpu', 'molpro_memory: 2800 '],
+                                  job_memory_gb=64,
+                                  )
+
     def test_set_cpu_and_mem(self):
         """Test assigning number of cpu's and memory"""
         self.job_1.cpu_cores = 48
@@ -84,7 +95,6 @@ def test_memory_change(self):
         self.assertEqual(self.job_4.input_file_memory, 4300)
         self.assertEqual(self.job_4.cpu_cores, 1)
 
-
     def test_set_input_file_memory(self):
         """Test setting the input_file_memory argument"""
         self.job_1.input_file_memory = None
@@ -165,6 +175,15 @@ def test_write_input_file(self):
 """
         self.assertEqual(content_2, job_2_expected_input_file)
 
+    def test_core_reduction_logic(self):
+        """Test the core reduction logic"""
+
+        # Job 5 again to trigger the condition of the core reduction logic
+        # Job 5 technically would be 3 CPUs prior to the reactive setting the input file memory.
+        self.job_5.set_input_file_memory()
+        self.assertEqual(self.job_5.input_file_memory, 4296)
+        self.assertEqual(self.job_5.cpu_cores, 2)
+
     def test_set_files(self):
         """Test setting files"""
         job_1_files_to_upload = [{'file_name': 'submit.sub',