本文整理汇总了Python中pymatgen.io.qchem.inputs.QCInput.read_rem方法的典型用法代码示例。如果您正苦于以下问题：Python QCInput.read_rem方法的具体用法？Python QCInput.read_rem怎么用？Python QCInput.read_rem使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类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个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_read_only_rem
# 需要导入模块: from pymatgen.io.qchem.inputs import QCInput [as 别名]
# 或者: from pymatgen.io.qchem.inputs.QCInput import read_rem [as 别名]
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
# 需要导入模块: from pymatgen.io.qchem.inputs import QCInput [as 别名]
# 或者: from pymatgen.io.qchem.inputs.QCInput import read_rem [as 别名]
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)