本文整理汇总了Python中pymatgen.io.qchem.inputs.QCInput.multi_job_string方法的典型用法代码示例。如果您正苦于以下问题：Python QCInput.multi_job_string方法的具体用法？Python QCInput.multi_job_string怎么用？Python QCInput.multi_job_string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.multi_job_string方法的1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_multi_job_string
# 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 multi_job_string [as 别名]
def test_multi_job_string(self):
species = ["S", "C", "H", "C", "H", "C", "H",
"C", "C", "C", "H", "C", "H", "C", "H", "S"]
coords = [[-0.00250959, -0.05817469, -0.02921636],
[1.70755408, -0.03033788, -0.01382912],
[2.24317221, -0.05215019, 0.92026728],
[2.21976393, 0.01718014, -1.27293235],
[3.27786220, 0.04082146, -1.48539646],
[1.20867399, 0.04478540, -2.27007793],
[1.40292257, 0.10591684, -3.33110912],
[-0.05341046, 0.01577217, -1.74839343],
[-1.32843436, 0.03545064, -2.45531187],
[-1.55195156, 0.08743920, -3.80184635],
[-0.75245172, 0.10267657, -4.52817967],
[-2.93293778, 0.08408786, -4.13352169],
[-3.31125108, 0.11340328, -5.14405819],
[-3.73173288, 0.02741365, -3.03412864],
[-4.80776535, 0.00535688, -2.99564645],
[-2.81590978, -0.00516172, -1.58990580]]
molecule_1 = Molecule(species, coords)
rem_1 = {
"jobtype": "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"
}
opt_1 = {"CONSTRAINT": ["tors 6 8 9 10 0.0"]}
job_1 = QCInput(molecule=molecule_1, rem=rem_1, opt=opt_1)
molecule_2 = "read"
rem_2 = {
"jobtype": "sp",
"method": "wb97m-v",
"basis": "def2-tzvppd",
"gen_scfman": "true",
"geom_opt_max_cycles": "75",
"max_scf_cycles": "300",
"scf_algorithm": "diis",
"scf_guess": "read",
"sym_ignore": "true",
"symmetry": "false",
"thresh": "14"
}
job_2 = QCInput(molecule=molecule_2, rem=rem_2)
job_list = [job_1, job_2]
multi_job_str_test = QCInput.multi_job_string(
job_list=job_list).split("\n")
multi_job_str_actual_list = ["$molecule",
" 0 1",
" S -0.0025095900 -0.0581746900 -0.0292163600",
" C 1.7075540800 -0.0303378800 -0.0138291200",
" H 2.2431722100 -0.0521501900 0.9202672800",
" C 2.2197639300 0.0171801400 -1.2729323500",
" H 3.2778622000 0.0408214600 -1.4853964600",
" C 1.2086739900 0.0447854000 -2.2700779300",
" H 1.4029225700 0.1059168400 -3.3311091200",
" C -0.0534104600 0.0157721700 -1.7483934300",
" C -1.3284343600 0.0354506400 -2.4553118700",
" C -1.5519515600 0.0874392000 -3.8018463500",
" H -0.7524517200 0.1026765700 -4.5281796700",
" C -2.9329377800 0.0840878600 -4.1335216900",
" H -3.3112510800 0.1134032800 -5.1440581900",
" C -3.7317328800 0.0274136500 -3.0341286400",
" H -4.8077653500 0.0053568800 -2.9956464500",
" S -2.8159097800 -0.0051617200 -1.5899058000",
"$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",
"@@@",
"$molecule",
" read",
"$end",
"$rem",
" job_type = opt",
" method = wb97m-v",
" basis = def2-tzvppd",
" gen_scfman = true",
" geom_opt_max_cycles = 75",
#.........这里部分代码省略.........