本文整理汇总了Python中pymatgen.io.vasp.inputs.Incar.from_string方法的典型用法代码示例。如果您正苦于以下问题：Python Incar.from_string方法的具体用法？Python Incar.from_string怎么用？Python Incar.from_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.vasp.inputs.Incar的用法示例。
在下文中一共展示了Incar.from_string方法的5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_lsorbit_magmom
# 需要导入模块: from pymatgen.io.vasp.inputs import Incar [as 别名]
# 或者: from pymatgen.io.vasp.inputs.Incar import from_string [as 别名]
def test_lsorbit_magmom(self):
magmom1 = [[0.0, 0.0, 3.0], [0, 1, 0], [2, 1, 2]]
magmom2 = [-1, -1, -1, 0, 0, 0, 0, 0]
ans_string1 = "LSORBIT = True\nMAGMOM = 0.0 0.0 3.0 0 1 0 2 1 2\n"
ans_string2 = "LSORBIT = True\nMAGMOM = 3*3*-1 3*5*0\n"
ans_string3 = "LSORBIT = False\nMAGMOM = 2*-1 2*9\n"
incar = Incar({})
incar["MAGMOM"] = magmom1
incar["LSORBIT"] = "T"
self.assertEqual(ans_string1, str(incar))
incar["MAGMOM"] = magmom2
incar["LSORBIT"] = "T"
self.assertEqual(ans_string2, str(incar))
incar = Incar.from_string(ans_string1)
self.assertEqual(incar["MAGMOM"], [[0.0, 0.0, 3.0], [0, 1, 0], [2, 1, 2]])
incar = Incar.from_string(ans_string2)
self.assertEqual(
incar["MAGMOM"],
[[-1, -1, -1], [-1, -1, -1], [-1, -1, -1], [0, 0, 0], [0, 0, 0], [0, 0, 0], [0, 0, 0], [0, 0, 0]],
)
incar = Incar.from_string(ans_string3)
self.assertFalse(incar["LSORBIT"])
self.assertEqual(incar["MAGMOM"], [-1, -1, 9, 9])示例2: test_quad_efg
# 需要导入模块: from pymatgen.io.vasp.inputs import Incar [as 别名]
# 或者: from pymatgen.io.vasp.inputs.Incar import from_string [as 别名]
def test_quad_efg(self):
incar1 = Incar({})
incar1["LEFG"] = True
incar1["QUAD_EFG"] = [0.0, 146.6, -25.58]
ans_string1 = "LEFG = True\nQUAD_EFG = 0.0 146.6 -25.58\n"
self.assertEqual(ans_string1, str(incar1))
incar2 = Incar.from_string(ans_string1)
self.assertEqual(ans_string1, str(incar2))示例3: test_lsorbit_magmom
# 需要导入模块: from pymatgen.io.vasp.inputs import Incar [as 别名]
# 或者: from pymatgen.io.vasp.inputs.Incar import from_string [as 别名]
def test_lsorbit_magmom(self):
magmom1 = [[0.0, 0.0, 3.0], [0, 1, 0], [2, 1, 2]]
magmom2 = [-1, -1, -1, 0, 0, 0, 0, 0]
magmom4 = [Magmom([1.0, 2.0, 2.0])]
ans_string1 = "LANGEVIN_GAMMA = 10 10 10\nLSORBIT = True\n" \
"MAGMOM = 0.0 0.0 3.0 0 1 0 2 1 2\n"
ans_string2 = "LANGEVIN_GAMMA = 10\nLSORBIT = True\n" \
"MAGMOM = 3*3*-1 3*5*0\n"
ans_string3 = "LSORBIT = False\nMAGMOM = 2*-1 2*9\n"
ans_string4_nolsorbit = "LANGEVIN_GAMMA = 10\nLSORBIT = False\nMAGMOM = 1*3.0\n"
ans_string4_lsorbit = "LANGEVIN_GAMMA = 10\nLSORBIT = True\nMAGMOM = 1.0 2.0 2.0\n"
incar = Incar({})
incar["MAGMOM"] = magmom1
incar["LSORBIT"] = "T"
incar["LANGEVIN_GAMMA"] = [10, 10, 10]
self.assertEqual(ans_string1, str(incar))
incar["MAGMOM"] = magmom2
incar["LSORBIT"] = "T"
incar["LANGEVIN_GAMMA"] = 10
self.assertEqual(ans_string2, str(incar))
incar["MAGMOM"] = magmom4
incar["LSORBIT"] = "F"
self.assertEqual(ans_string4_nolsorbit, str(incar))
incar["LSORBIT"] = "T"
self.assertEqual(ans_string4_lsorbit, str(incar))
incar = Incar.from_string(ans_string1)
self.assertEqual(incar["MAGMOM"],
[[0.0, 0.0, 3.0], [0, 1, 0], [2, 1, 2]])
self.assertEqual(incar["LANGEVIN_GAMMA"], [10, 10, 10])
incar = Incar.from_string(ans_string2)
self.assertEqual(incar["MAGMOM"], [[-1, -1, -1], [-1, -1, -1],
[-1, -1, -1], [0, 0, 0],
[0, 0, 0], [0, 0, 0],
[0, 0, 0], [0, 0, 0]])
self.assertEqual(incar["LANGEVIN_GAMMA"], [10])
incar = Incar.from_string(ans_string3)
self.assertFalse(incar["LSORBIT"])
self.assertEqual(incar["MAGMOM"], [-1, -1, 9, 9])示例4: test_types
# 需要导入模块: from pymatgen.io.vasp.inputs import Incar [as 别名]
# 或者: from pymatgen.io.vasp.inputs.Incar import from_string [as 别名]
def test_types(self):
incar_str = """ALGO = Fast
ECUT = 510
EDIFF = 1e-07
EINT = -0.85 0.85
IBRION = -1
ICHARG = 11
ISIF = 3
ISMEAR = 1
ISPIN = 1
LPARD = True
NBMOD = -3
PREC = Accurate
SIGMA = 0.1"""
i = Incar.from_string(incar_str)
self.assertIsInstance(i["EINT"], list)
self.assertEqual(i["EINT"][0], -0.85)
incar_str += "\nLHFCALC = .TRUE. ; HFSCREEN = 0.2"
incar_str += "\nALGO = All;"
i = Incar.from_string(incar_str)
self.assertTrue(i["LHFCALC"])
self.assertEqual(i["HFSCREEN"], 0.2)
self.assertEqual(i["ALGO"], "All")示例5: test_types
# 需要导入模块: from pymatgen.io.vasp.inputs import Incar [as 别名]
# 或者: from pymatgen.io.vasp.inputs.Incar import from_string [as 别名]
def test_types(self):
incar_str = """ALGO = Fast
ECUT = 510
EDIFF = 1e-07
EINT = -0.85 0.85
IBRION = -1
ICHARG = 11
ISIF = 3
ISMEAR = 1
ISPIN = 1
LPARD = True
NBMOD = -3
PREC = Accurate
SIGMA = 0.1"""
i = Incar.from_string(incar_str)
self.assertIsInstance(i["EINT"], list)
self.assertEqual(i["EINT"][0], -0.85)