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)
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)
