本文整理匯總了Python中pymatgen.io.qchem.inputs.QCInput.read_rem方法的典型用法代碼示例。如果您正苦於以下問題：Python QCInput.read_rem方法的具體用法？Python QCInput.read_rem怎麽用？Python QCInput.read_rem使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類pymatgen.io.qchem.inputs.QCInput的用法示例。
在下文中一共展示了QCInput.read_rem方法的2個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: test_read_only_rem
# 需要導入模塊: from pymatgen.io.qchem.inputs import QCInput [as 別名]
# 或者: from pymatgen.io.qchem.inputs.QCInput import read_rem [as 別名]
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)示例2: test_read_rem
# 需要導入模塊: from pymatgen.io.qchem.inputs import QCInput [as 別名]
# 或者: from pymatgen.io.qchem.inputs.QCInput import read_rem [as 別名]
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)