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本文整理汇总了Python中pylada.vasp.Vasp.add_specie方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.add_specie方法的具体用法？Python Vasp.add_specie怎么用？Python Vasp.add_specie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pylada.vasp.Vasp的用法示例。
在下文中一共展示了Vasp.add_specie方法的12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，您的评价将有助于我们的系统推荐出更棒的Python代码示例。
示例1: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(path):
from os import makedirs
from os.path import exists
from shutil import rmtree
from tempfile import mkdtemp
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5],[0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name='has a name')\
.add_atom(0,0,0, "Si")\
.add_atom(0.25,0.25,0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
directory = mkdtemp()
if directory == '/tmp/test' or directory == '/tmp/test/':
if exists(directory): rmtree(directory)
makedirs(directory)
try:
result = vasp(structure, outdir=directory, comm=default_comm)
assert result.success
finally:
if directory != '/tmp/test' and directory != '/tmp/test/':
rmtree(directory)开发者ID:georgeyumnam，项目名称:pylada，代码行数:34，代码来源:run.py
示例2: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(tmpdir, path):
from numpy import all, abs
from quantities import kbar, eV, angstrom
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada.vasp.relax import Relax
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name='has a name')\
.add_atom(0, 0, 0, "Si")\
.add_atom(0.25, 0.25, 0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
functional = Relax(copy=vasp)
assert abs(functional.ediff - 1e-5) < 1e-8
assert functional.prec == 'Accurate'
result = functional(structure, outdir=str(tmpdir), comm=default_comm,
relaxation="volume ionic cellshape")
assert result.success
assert result.stress.units == kbar and all(abs(result.stress) < 1e0)
assert result.forces.units == eV / angstrom and all(abs(result.forces) < 1e-1)
assert result.total_energy.units == eV and all(
abs(result.total_energy + 10.668652 * eV) < 1e-2)开发者ID:pylada，项目名称:pylada-light，代码行数:35，代码来源:test_runrelax.py
示例3: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(tmpdir, path):
from numpy import abs
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada.vasp.emass import effective_mass, EMass
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.55, name='has a name')\
.add_atom(0, 0, 0, "Si")\
.add_atom(0.25, 0.25, 0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 25e-5
vasp.encut = 1.4
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
emass = EMass(copy=vasp)
assert abs(emass.encut - 1.4) < 1e-8
assert abs(emass.ediff - 25e-5) < 1e-10
result = effective_mass(vasp, structure, outdir=str(tmpdir), comm=default_comm,
emassparams={'ediff': 1e-8})
result.emass
assert result.success
result = emass(structure, outdir=str(tmpdir), comm=default_comm,
emassparams={'ediff': 1e-8})
assert result.success开发者ID:pylada，项目名称:pylada-light，代码行数:32，代码来源:test_runmass.py
示例4: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(path):
from shutil import rmtree
from tempfile import mkdtemp
from pylada.crystal import Structure
from pylada.vasp import Vasp
from epirelax import epitaxial
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5],[0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.55, name='has a name')\
.add_atom(0,0,0, "Si")\
.add_atom(0.25,0.25,0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1.4
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
directory = mkdtemp()
try:
result = epitaxial(vasp, structure, outdir=directory, epiconv=1e-4, comm=default_comm)
assert result.success
finally:
rmtree(directory)
pass开发者ID:georgeyumnam，项目名称:pylada，代码行数:30，代码来源:runepidoc.py
示例5: test_incar
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test_incar():
from shutil import rmtree
from tempfile import mkdtemp
from os.path import join, dirname
from quantities import eV
from pylada.vasp import Vasp, read_incar
from pylada.crystal import Structure
structure = Structure([[0, 0.5, 0.5],[0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name='has a name')\
.add_atom(0,0,0, "Si")\
.add_atom(0.25,0.25,0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.precision = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "metal"
vasp.sigma = 0.06
vasp.relaxation = "volume"
vasp.add_specie = "Si", join(dirname(__file__), 'pseudos', 'Si')
directory = mkdtemp()
try:
vasp.write_incar(path=join(directory, 'INCAR'), structure=structure)
other = read_incar(join(directory, 'INCAR'))
assert abs(other.ediff - 1e-5) < 1e-8
assert abs(other.encut - 245.345) < 1e-8
assert abs(other.sigma - 0.06 * eV) < 1e-8
assert other.ibrion == 2
assert other.icharg == 'atomic'
assert other.isif == 7
assert other.ismear == 'metal'
assert other.istart == 'scratch'
assert other.lcharg == False
assert other.nsw == 50
assert other.relaxation == 'volume'
assert other.system == 'has a name'
with open(join(directory, 'INCAR'), 'a') as file:
file.write('\nSOMETHing = 0.5\n')
other = read_incar(join(directory, 'INCAR'))
assert abs(other.ediff - 1e-5) < 1e-8
assert abs(other.encut - 245.345) < 1e-8
assert abs(other.sigma - 0.06 * eV) < 1e-8
assert other.ibrion == 2
assert other.icharg == 'atomic'
assert other.isif == 7
assert other.ismear == 'metal'
assert other.istart == 'scratch'
assert other.lcharg == False
assert other.nsw == 50
assert other.relaxation == 'volume'
assert other.system == 'has a name'
assert 'something' in other._input
assert isinstance(other.something, float)
assert abs(other.something - 0.5) < 1e-8
finally:
rmtree(directory)
pass开发者ID:hbwzhsh，项目名称:pylada-light，代码行数:60，代码来源:test_incar.py
示例6: test_nelect
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test_nelect():
from os.path import dirname
from pickle import loads, dumps
from pylada.vasp import Vasp
from pylada.crystal import Structure
structure = Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]],
scale=5.43, name='has a name')\
.add_atom(0, 0, 0, "Si")\
.add_atom(0.25, 0.25, 0.25, "Si")
a = Vasp()
a.add_specie = "Si", "{0}/pseudos/Si".format(dirname(__file__))
assert a.extraelectron is None
assert a._input['extraelectron'].output_map() is None
assert a._input['nelect'].output_map() is None
a.extraelectron = 0
assert a.extraelectron == 0
assert a.nelect is None
assert a._input['extraelectron'].output_map() is None
assert a._input['nelect'].output_map() is None
a.extraelectron = 1
assert a.extraelectron == 1
assert a.nelect is None
assert 'nelect' in a._input['extraelectron'].output_map(vasp=a, structure=structure)
assert abs(float(a._input['extraelectron'].output_map(
vasp=a, structure=structure)['nelect']) - 9.0) < 1e-8
assert a._input['nelect'].output_map() is None
a.nelect = 1
a.extraelectron = -1
assert a.extraelectron == -1
assert a.nelect is None
assert 'nelect' in a._input['extraelectron'].output_map(vasp=a, structure=structure)
assert abs(float(a._input['extraelectron'].output_map(
vasp=a, structure=structure)['nelect']) - 7.0) < 1e-8
assert a._input['nelect'].output_map() is None
o = a._input['extraelectron']
d = {'ExtraElectron': o.__class__}
assert repr(eval(repr(o), d)) == repr(o)
assert abs(float(eval(repr(o), d).output_map(
vasp=a, structure=structure)['nelect']) - 7.0) < 1e-8
assert repr(loads(dumps(o))) == repr(o)
a.nelect = 8
assert a.nelect == 8
assert a.extraelectron is None
assert 'nelect' in a._input['nelect'].output_map()
assert abs(float(a._input['nelect'].output_map()['nelect']) - 8.0) < 1e-8
assert a._input['extraelectron'].output_map() is None
o = a._input['nelect']
d = {'NElect': o.__class__}
assert repr(eval(repr(o), d)) == repr(o)
assert abs(float(eval(repr(o), d).output_map()['nelect']) - 8.0) < 1e-8
assert repr(loads(dumps(o))) == repr(o)开发者ID:pylada，项目名称:pylada-light，代码行数:55，代码来源:test_vasp_nelect.py
示例7: vasp
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def vasp():
from os.path import join, dirname
from pylada.vasp import Vasp
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.precision = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "metal"
vasp.sigma = 0.06
vasp.relaxation = "volume"
vasp.add_specie = "Si", join(dirname(__file__), 'pseudos', 'Si')
return vasp开发者ID:，项目名称:，代码行数:15，代码来源:
示例8: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(path):
from glob import glob
from os.path import join
from shutil import rmtree
from tempfile import mkdtemp
from numpy import all, abs
from quantities import kbar, eV, angstrom
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada.vasp.relax import Relax
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5],[0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name='has a name')\
.add_atom(0,0,0, "Si")\
.add_atom(0.25,0.25,0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
directory = mkdtemp()
try:
functional = Relax(copy=vasp)
assert abs(functional.ediff - 1e-5) < 1e-8
assert functional.prec == 'Accurate'
result = functional(structure, outdir=directory, comm=default_comm,
relaxation="volume ionic cellshape")
assert result.success
def sortme(a): return int(a.split('/')[-1])
dirs = sorted(glob(join(join(directory, '*'), '[0-9]')), key=sortme)
# for previous, current in zip(dirs, dirs[1:]):
# assert len(check_output(['diff', join(previous, 'CONTCAR'), join(current, 'POSCAR')])) == 0
# assert len(check_output(['diff', join(current, 'CONTCAR'), join(directory, 'POSCAR')])) == 0
assert result.stress.units == kbar and all(abs(result.stress) < 1e0)
assert result.forces.units == eV/angstrom and all(abs(result.forces) < 1e-1)
assert result.total_energy.units == eV and all(abs(result.total_energy + 10.668652*eV) < 1e-2)
finally:
if directory != '/tmp/test/relax': rmtree(directory)
pass开发者ID:georgeyumnam，项目名称:pylada，代码行数:47，代码来源:runrelax.py
示例9: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(path):
from shutil import rmtree
from os.path import exists
from os import makedirs
from tempfile import mkdtemp
from numpy import abs
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada.vasp.emass import effective_mass, EMass
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5],[0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.55, name='has a name')\
.add_atom(0,0,0, "Si")\
.add_atom(0.25,0.25,0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 25e-5
vasp.encut = 1.4
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
emass = EMass(copy=vasp)
assert abs(emass.encut - 1.4) < 1e-8
assert abs(emass.ediff - 25e-5) < 1e-10
directory = "/tmp/test" #mkdtemp()
if exists(directory) and directory == '/tmp/test': rmtree(directory)
if not exists(directory): makedirs(directory)
try:
result = effective_mass(vasp, structure, outdir=directory, comm=default_comm,
emassparams={'ediff': 1e-8})
result.emass
assert result.success
result = emass(structure, outdir=directory, comm=default_comm,
emassparams={'ediff': 1e-8})
assert result.success
finally:
if directory != '/tmp/test': rmtree(directory)
pass开发者ID:mdavezac，项目名称:LaDa，代码行数:45，代码来源:runmass.py
示例10: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(tmpdir, path):
from pylada.crystal import Structure
from pylada.vasp import Vasp
from pylada import default_comm
structure = Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name='has a name')\
.add_atom(0, 0, 0, "Si")\
.add_atom(0.25, 0.25, 0.25, "Si")
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.prec = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "fermi"
vasp.sigma = 0.01
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
result = vasp(structure, outdir=str(tmpdir), comm=default_comm)
assert result.success开发者ID:pylada，项目名称:pylada-light，代码行数:22，代码来源:test_run.py
示例11: test_encut
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test_encut():
from os.path import dirname
from pickle import loads, dumps
from quantities import eV, hartree
import quantities
import numpy
from pylada.vasp import Vasp
from pylada.crystal import Structure
structure = Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name='has a name')\
.add_atom(0, 0, 0, "Si")\
.add_atom(0.25, 0.25, 0.25, "Si")
a = Vasp()
a.add_specie = "Si", "{0}/pseudos/Si".format(dirname(__file__))
o = a._input['encut']
d = {'Encut': o.__class__}
d.update(quantities.__dict__)
d.update(numpy.__dict__)
assert a.ediff is None
assert o.output_map() is None
assert eval(repr(o), d).output_map() is None
assert eval(repr(o), d).keyword == 'encut'
assert loads(dumps(o)).output_map() is None
a.encut = 1e0
assert abs(a.encut - 1e0) < 1e-8
assert abs(float(o.output_map(structure=structure, vasp=a)['encut']) - 245.345) < 1e-8
assert abs(float(eval(repr(o), d).output_map(
structure=structure, vasp=a)['encut']) - 245.345) < 1e-8
assert abs(float(loads(dumps(o)).output_map(
structure=structure, vasp=a)['encut']) - 245.345) < 1e-8
assert abs(eval(repr(o), d).value - 1.0) < 1e-8
assert abs(loads(dumps(o)).value - 1.0) < 1e-8
a.encut = 0.8
assert abs(a.encut - 0.8) < 1e-8
assert abs(float(o.output_map(structure=structure, vasp=a)['encut']) - 245.345 * 0.8) < 1e-8
assert abs(float(eval(repr(o), d).output_map(
structure=structure, vasp=a)['encut']) - 245.345 * 0.8) < 1e-8
assert abs(float(loads(dumps(o)).output_map(
structure=structure, vasp=a)['encut']) - 245.345 * 0.8) < 1e-8
assert abs(eval(repr(o), d).value - 0.8) < 1e-8
assert abs(loads(dumps(o)).value - 0.8) < 1e-8
a.encut = 200
assert abs(a.encut - 200) < 1e-8
assert abs(float(o.output_map(structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(float(eval(repr(o), d).output_map(
structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(float(loads(dumps(o)).output_map(structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(eval(repr(o), d).value - 200) < 1e-8
assert abs(loads(dumps(o)).value - 200) < 1e-8
a.encut = 200 * eV
assert abs(a.encut - 200 * eV) < 1e-8
assert a.encut.units == eV
assert abs(float(o.output_map(structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(float(eval(repr(o), d).output_map(
structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(float(loads(dumps(o)).output_map(structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(eval(repr(o), d).value - 200 * eV) < 1e-8
assert abs(loads(dumps(o)).value - 200 * eV) < 1e-8
assert eval(repr(o), d).value.units == eV
assert loads(dumps(o)).value.units == eV
a.encut = (200 * eV).rescale(hartree)
assert a.encut.units == hartree
assert abs(a.encut - 200 * eV) < 1e-8
assert abs(float(o.output_map(structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(float(eval(repr(o), d).output_map(
structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(float(loads(dumps(o)).output_map(structure=structure, vasp=a)['encut']) - 200) < 1e-8
assert abs(eval(repr(o), d).value - 200 * eV) < 1e-8
assert abs(loads(dumps(o)).value - 200 * eV) < 1e-8
assert eval(repr(o), d).value.units == hartree
assert loads(dumps(o)).value.units == hartree
o = a._input['encutgw']
d = {'EncutGW': o.__class__}
d.update(quantities.__dict__)
d.update(numpy.__dict__)
assert a.ediff is None
assert o.output_map() is None
assert eval(repr(o), d).output_map() is None
assert eval(repr(o), d).keyword == 'encutgw'
assert loads(dumps(o)).output_map() is None
a.encutgw = (200 * eV).rescale(hartree)
assert a.encutgw.units == hartree
assert abs(a.encutgw - 200 * eV) < 1e-8
assert abs(float(o.output_map(structure=structure, vasp=a)['encutgw']) - 200) < 1e-8
assert abs(float(eval(repr(o), d).output_map(
structure=structure, vasp=a)['encutgw']) - 200) < 1e-8
assert abs(float(loads(dumps(o)).output_map(
structure=structure, vasp=a)['encutgw']) - 200) < 1e-8
assert abs(eval(repr(o), d).value - 200 * eV) < 1e-8
assert abs(loads(dumps(o)).value - 200 * eV) < 1e-8
assert eval(repr(o), d).value.units == hartree
assert loads(dumps(o)).value.units == hartree开发者ID:，项目名称:，代码行数:97，代码来源:
示例12: test
# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import add_specie [as 别名]
def test(path):
from shutil import rmtree
from tempfile import mkdtemp
from os.path import join
from quantities import eV
from pylada.vasp import Vasp, read_incar
from pylada.crystal import Structure
structure = (
Structure([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], scale=5.43, name="has a name")
.add_atom(0, 0, 0, "Si")
.add_atom(0.25, 0.25, 0.25, "Si")
)
vasp = Vasp()
vasp.kpoints = "Automatic generation\n0\nMonkhorst\n2 2 2\n0 0 0"
vasp.precision = "accurate"
vasp.ediff = 1e-5
vasp.encut = 1
vasp.ismear = "metal"
vasp.sigma = 0.06
vasp.relaxation = "volume"
vasp.add_specie = "Si", "{0}/pseudos/Si".format(path)
directory = mkdtemp()
try:
vasp.write_incar(path=join(directory, "INCAR"), structure=structure)
other = read_incar(join(directory, "INCAR"))
assert abs(other.ediff - 1e-5) < 1e-8
assert abs(other.encut - 245.345) < 1e-8
assert abs(other.sigma - 0.06 * eV) < 1e-8
assert other.ibrion == 2
assert other.icharg == "atomic"
assert other.isif == 7
assert other.ismear == "metal"
assert other.istart == "scratch"
assert other.lcharg == False
assert other.nsw == 50
assert other.relaxation == "volume"
assert other.system == "has a name"
with open(join(directory, "INCAR"), "a") as file:
file.write("\nSOMETHing = 0.5\n")
other = read_incar(join(directory, "INCAR"))
assert abs(other.ediff - 1e-5) < 1e-8
assert abs(other.encut - 245.345) < 1e-8
assert abs(other.sigma - 0.06 * eV) < 1e-8
assert other.ibrion == 2
assert other.icharg == "atomic"
assert other.isif == 7
assert other.ismear == "metal"
assert other.istart == "scratch"
assert other.lcharg == False
assert other.nsw == 50
assert other.relaxation == "volume"
assert other.system == "has a name"
assert "something" in other._input
assert isinstance(other.something, float)
assert abs(other.something - 0.5) < 1e-8
finally:
rmtree(directory)
pass开发者ID:georgeyumnam，项目名称:pylada，代码行数:63，代码来源:incar.py
注：本文中的pylada.vasp.Vasp.add_specie方法示例由纯净天空整理自Github/MSDocs等开源代码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。
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