def test_rem_template(self): rem_params = { "job_type": "opt", "method": "wb97m-v", "basis": "def2-qzvppd", "max_scf_cycles": 300, "gen_scfman": "true" } rem_test = QCInput.rem_template(rem_params).split("\n") rem_actual_list = ["$rem", " job_type = opt", " method = wb97m-v", " basis = def2-qzvppd", " max_scf_cycles = 300", " gen_scfman = true", "$end"] for i_rem in rem_actual_list: self.assertIn(i_rem, rem_test)
def test_rem_template(self): rem_params = { "job_type": "opt", "method": "wb97m-v", "basis": "def2-qzvppd", "max_scf_cycles": 300, "gen_scfman": "true" } rem_test = QCInput.rem_template(rem_params).split("\n") rem_actual_list = [ "$rem", " job_type = opt", " method = wb97m-v", " basis = def2-qzvppd", " max_scf_cycles = 300", " gen_scfman = true", "$end" ] for i_rem in rem_actual_list: self.assertIn(i_rem, rem_test)
def test_rem_template(self): rem_params = { "jobtype": "opt", "method": "wB97M-V", "basis": "def2-QZVPPD", "max_scf_cycles": 300, "gen_scfman": "true" } rem_test = QCInput.rem_template(rem_params) rem_actual = """$rem jobtype = opt method = wB97M-V basis = def2-QZVPPD max_scf_cycles = 300 gen_scfman = true $end""" self.assertEqual(rem_actual, rem_test)