本文整理匯總了Python中pymatgen.io.qchem.inputs.QCInput.find_sections方法的典型用法代碼示例。如果您正苦於以下問題：Python QCInput.find_sections方法的具體用法？Python QCInput.find_sections怎麽用？Python QCInput.find_sections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.find_sections方法的1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_find_sections
# 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 find_sections [as 別名]
def test_find_sections(self):
str_single_job_input = """$molecule
0 1
S -0.00250959 -0.05817469 -0.02921636
C 1.70755408 -0.03033788 -0.01382912
H 2.24317221 -0.05215019 0.92026728
C 2.21976393 0.01718014 -1.27293235
H 3.27786220 0.04082146 -1.48539646
C 1.20867399 0.04478540 -2.27007793
H 1.40292257 0.10591684 -3.33110912
C -0.05341046 0.01577217 -1.74839343
C -1.32843436 0.03545064 -2.45531187
C -1.55195156 0.08743920 -3.80184635
H -0.75245172 0.10267657 -4.52817967
C -2.93293778 0.08408786 -4.13352169
H -3.31125108 0.11340328 -5.14405819
C -3.73173288 0.02741365 -3.03412864
H -4.80776535 0.00535688 -2.99564645
S -2.81590978 -0.00516172 -1.58990580
$end
$rem
job_type = opt
method = wb97m-v
basis = def2-tzvppd
gen_scfman = true
geom_opt_max_cycles = 75
max_scf_cycles = 300
scf_algorithm = diis
scf_guess = sad
sym_ignore = true
symmetry = false
thresh = 14
$end
$opt
CONSTRAINT
tors 6 8 9 10 0.0
ENDCONSTRAINT
$end
"""
sections_test = QCInput.find_sections(str_single_job_input)
section_actual = ["molecule", "rem", "opt"]
self.assertEqual(section_actual, sections_test)