本文整理匯總了Python中pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file方法的典型用法代碼示例。如果您正苦於以下問題：Python QCInput.from_multi_jobs_file方法的具體用法？Python QCInput.from_multi_jobs_file怎麽用？Python QCInput.from_multi_jobs_file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.from_multi_jobs_file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_from_multi_jobs_file
# 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 from_multi_jobs_file [as 別名]
def test_from_multi_jobs_file(self):
job_list_test = QCInput.from_multi_jobs_file(
os.path.join(test_dir, "pt_n2_wb97mv_0.0.in"))
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_actual = Molecule(species, coords)
rem_1_actual = {
"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"
}
opt_1_actual = {"CONSTRAINT": ["tors 6 8 9 10 0.0"]}
self.assertEqual(molecule_1_actual, job_list_test[0].molecule)
self.assertEqual(rem_1_actual, job_list_test[0].rem)
self.assertEqual(opt_1_actual, job_list_test[0].opt)
molecule_2_actual = "read"
rem_2_actual = {
"job_type": "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"
}
self.assertEqual(molecule_2_actual, job_list_test[1].molecule)
self.assertEqual(rem_2_actual, job_list_test[1].rem)