本文整理匯總了Python中pymatgen.io.nwchem.NwTask.as_dict方法的典型用法代碼示例。如果您正苦於以下問題：Python NwTask.as_dict方法的具體用法？Python NwTask.as_dict怎麽用？Python NwTask.as_dict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.nwchem.NwTask的用法示例。
在下文中一共展示了NwTask.as_dict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: NwTaskTest
# 需要導入模塊: from pymatgen.io.nwchem import NwTask [as 別名]
# 或者: from pymatgen.io.nwchem.NwTask import as_dict [as 別名]
class NwTaskTest(unittest.TestCase):
def setUp(self):
self.task = NwTask(0, 1, basis_set={"H": "6-31g"}, theory="dft",
theory_directives={"xc": "b3lyp"})
self.task_cosmo = NwTask(0, 1, basis_set={"H": "6-31g"}, theory="dft",
theory_directives={"xc": "b3lyp"},
alternate_directives={'cosmo': "cosmo"})
self.task_esp = NwTask(0, 1, basis_set={"H": "6-31g"}, theory="esp")
def test_multi_bset(self):
t = NwTask.from_molecule(
mol, theory="dft", basis_set={"C": "6-311++G**",
"H": "6-31++G**"},
theory_directives={"xc": "b3lyp"})
ans = """title "H4C1 dft optimize"
charge 0
basis
C library "6-311++G**"
H library "6-31++G**"
end
dft
xc b3lyp
end
task dft optimize"""
self.assertEqual(str(t), ans)
def test_str_and_from_string(self):
ans = """title "dft optimize"
charge 0
basis
H library "6-31g"
end
dft
xc b3lyp
end
task dft optimize"""
self.assertEqual(str(self.task), ans)
def test_to_from_dict(self):
d = self.task.as_dict()
t = NwTask.from_dict(d)
self.assertIsInstance(t, NwTask)
def test_init(self):
self.assertRaises(NwInputError, NwTask, 0, 1, {"H": "6-31g"},
theory="bad")
self.assertRaises(NwInputError, NwTask, 0, 1, {"H": "6-31g"},
operation="bad")
def test_dft_task(self):
task = NwTask.dft_task(mol, charge=1, operation="energy")
ans = """title "H4C1 dft energy"
charge 1
basis
C library "6-31g"
H library "6-31g"
end
dft
mult 2
xc b3lyp
end
task dft energy"""
self.assertEqual(str(task), ans)
def test_dft_cosmo_task(self):
task = NwTask.dft_task(
mol, charge=mol.charge, operation="energy",
xc="b3lyp", basis_set="6-311++G**",
alternate_directives={'cosmo': {"dielec": 78.0}})
ans = """title "H4C1 dft energy"
charge 0
basis
C library "6-311++G**"
H library "6-311++G**"
end
dft
mult 1
xc b3lyp
end
cosmo
dielec 78.0
end
task dft energy"""
self.assertEqual(str(task), ans)
def test_esp_task(self):
task = NwTask.esp_task(mol, charge=mol.charge, operation="",
basis_set="6-311++G**")
ans = """title "H4C1 esp "
charge 0
basis
C library "6-311++G**"
H library "6-311++G**"
end
task esp """
self.assertEqual(str(task), ans)