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)
