def test_read_only_rem(self): str_rem = """Trying to break you! $rem job_type opt method wB97M-V basis def2-QZVPPD max_scf_cycles 300 gen_scfman = true $end $pcm heavypoints 194 hpoints 194 radii uff theory cpcm vdwscale 1.1 $end $solvent dielectric 10.0 $end """ rem_test = QCInput.read_rem(str_rem) rem_actual = { "job_type": "opt", "method": "wB97M-V", "basis": "def2-QZVPPD", "max_scf_cycles": "300", "gen_scfman": "true" } self.assertDictEqual(rem_actual, rem_test)
def test_read_only_rem(self): str_rem = """Trying to break you! $rem job_type opt method wb97m-v basis def2-qzvppd max_scf_cycles 300 gen_scfman = true $end $pcm heavypoints 194 hpoints 194 radii uff theory cpcm vdwscale 1.1 $end $solvent dielectric 10.0 $end """ rem_test = QCInput.read_rem(str_rem) rem_actual = { "job_type": "opt", "method": "wb97m-v", "basis": "def2-qzvppd", "max_scf_cycles": "300", "gen_scfman": "true" } self.assertDictEqual(rem_actual, rem_test)
def test_read_rem(self): str_rem = """Trying to break you! $rem jobtype opt method wB97M-V basis def2-QZVPPD max_scf_cycles 300 gen_scfman = true $end""" rem_test = QCInput.read_rem(str_rem) rem_actual = OrderedDict({ "jobtype": "opt", "method": "wB97M-V", "basis": "def2-QZVPPD", "max_scf_cycles": "300", "gen_scfman": "true" }) self.assertDictEqual(rem_actual, rem_test)
def test_read_rem(self): str_rem = """Trying to break you! $rem job_type opt method wb97m-v basis def2-qzvppd max_scf_cycles 300 gen_scfman = true $end""" rem_test = QCInput.read_rem(str_rem) rem_actual = { "job_type": "opt", "method": "wb97m-v", "basis": "def2-qzvppd", "max_scf_cycles": "300", "gen_scfman": "true" } self.assertDictEqual(rem_actual, rem_test)