本文整理汇总了Python中pymatgen.io.nwchem.NwTask类的典型用法代码示例。如果您正苦于以下问题：Python NwTask类的具体用法？Python NwTask怎么用？Python NwTask使用的例子？那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。
在下文中一共展示了NwTask类的8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: setUp
def setUp(self):
tasks = [
NwTask.dft_task(mol, operation="optimize", xc="b3lyp", basis_set="6-31++G*"),
NwTask.dft_task(mol, operation="freq", xc="b3lyp", basis_set="6-31++G*"),
NwTask.dft_task(mol, operation="energy", xc="b3lyp", basis_set="6-311++G**"),
NwTask.dft_task(mol, charge=mol.charge + 1, operation="energy", xc="b3lyp", basis_set="6-311++G**"),
NwTask.dft_task(mol, charge=mol.charge - 1, operation="energy", xc="b3lyp", basis_set="6-311++G**"),
]
self.nwi = NwInput(
mol, tasks, geometry_options=["units", "angstroms", "noautoz"], memory_options="total 1000 mb"
)
self.nwi_symm = NwInput(mol, tasks, geometry_options=["units", "angstroms", "noautoz"], symmetry_options=["c1"])示例2: setUp
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")示例3: test_esp_task
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 cartesian
C library "6-311++G**"
H library "6-311++G**"
end
task esp """
self.assertEqual(str(task), ans)示例4: test_dft_task
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)示例5: test_multi_bset
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 cartesian
C library "6-311++G**"
H library "6-31++G**"
end
dft
xc b3lyp
end
task dft optimize"""
self.assertEqual(str(t), ans)示例6: test_dft_cosmo_task
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)示例7: test_to_from_dict
def test_to_from_dict(self):
d = self.task.as_dict()
t = NwTask.from_dict(d)
self.assertIsInstance(t, NwTask)示例8: NwTaskTest
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)