From d89426a120737cf19cb1db44affd760d83d94320 Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 27 Nov 2023 18:53:44 +0200 Subject: [PATCH] Update core reduction logic test for MP --- arc/job/adapters/molpro_test.py | 22 +++++++++++++++++----- 1 file changed, 17 insertions(+), 5 deletions(-) diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index ff8c2c5f38..0a15bd8556 100644 --- a/arc/job/adapters/molpro_test.py +++ b/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 @@ -165,12 +176,13 @@ def test_write_input_file(self): self.assertEqual(content_2, job_2_expected_input_file) def test_core_reduction_logic(self): - """_summary_test_core_reduction_logic""" + """Test the core reduction logic""" - # Reactive Job 3 again to trigger the condition of the core reduction logic - self.job_3.set_input_file_memory() - self.assertEqual(self.job_3.input_file_memory, 4296) - self.assertEqual(self.job_3.cpu_cores, 2) + # 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"""