Python Vasp.icharg方法代码示例

本文整理汇总了Python中pylada.vasp.Vasp.icharg方法的典型用法代码示例。如果您正苦于以下问题：Python Vasp.icharg方法的具体用法？Python Vasp.icharg怎么用？Python Vasp.icharg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.icharg方法的2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_icharg

# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import icharg [as 别名]
def test_icharg(): 
  from time import sleep
  from collections import namedtuple
  from pickle import loads, dumps
  from os import remove, makedirs
  from os.path import join, exists
  from shutil import rmtree
  from tempfile import mkdtemp
  from pylada.vasp.files import WAVECAR, CHGCAR
  from pylada.vasp import Vasp
  from pylada.misc import Changedir
  from pylada.error import ValueError

  Extract = namedtuple("Extract", ['directory', 'success'])
  a = Vasp()
  o = a._input['icharg']
  d = {'ICharg': o.__class__}

  directory = mkdtemp()
  if directory in ['/tmp/test', '/tmp/test/']:
    if exists(directory): rmtree(directory)
    makedirs(directory)
  try: 
    assert a.icharg == 'auto'
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '2'
    assert eval(repr(o), d).value == 'auto'
    assert loads(dumps(o)).value == 'auto'

    restartdir = join(directory, 'restart')
    with Changedir(restartdir) as pwd: pass
    with open(join(restartdir, CHGCAR), 'w') as file: file.write('hello')
    with open(join(restartdir, WAVECAR), 'w') as file: file.write('hello')

    # do not copy if not successful
    a.restart = Extract(restartdir, False)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '2'
    assert not exists(join(directory, CHGCAR))
    assert not exists(join(directory, WAVECAR))

    # do not copy if empty
    with open(join(restartdir, CHGCAR), 'w') as file: pass
    with open(join(restartdir, WAVECAR), 'w') as file: pass
    a.restart = Extract(restartdir, True)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '2'
    assert not exists(join(directory, CHGCAR))
    assert not exists(join(directory, WAVECAR))

    # now copy only CHGCAR
    with open(join(restartdir, CHGCAR), 'w') as file: file.write('hello')
    a.restart = Extract(restartdir, True)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '1'
    assert exists(join(directory, CHGCAR))
    assert not exists(join(directory, WAVECAR))
    remove(join(directory, CHGCAR))
    # now copy only CHGCAR with scf
    a.nonscf = True
    a.restart = Extract(restartdir, True)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '11'
    assert exists(join(directory, CHGCAR))
    assert not exists(join(directory, WAVECAR))
    remove(join(directory, CHGCAR))

    # now copy both 
    a.nonscf = False
    with open(join(restartdir, WAVECAR), 'w') as file: file.write('hello')
    a.restart = Extract(restartdir, True)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '0'
    assert exists(join(directory, CHGCAR))
    assert exists(join(directory, WAVECAR))

    # now copy both with scf
    a.nonscf = True
    a.restart = Extract(restartdir, True)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '10'
    assert exists(join(directory, CHGCAR))
    assert exists(join(directory, WAVECAR))

    # now check that latest is copied
    remove(join(restartdir, CHGCAR))
    remove(join(directory, CHGCAR))
    sleep(1.2)
    with open(join(directory, WAVECAR), 'w') as file: file.write('hello world')
    with open(join(directory, WAVECAR), 'r') as file: pass # Buffering issues..
    a.nonscf = False
    a.restart = Extract(restartdir, True)
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '0'
    assert exists(join(directory, WAVECAR))
    with open(join(directory, WAVECAR), 'r') as file:
      assert file.read().rstrip().lstrip() == 'hello world'
    with open(join(directory, WAVECAR), 'r') as file:
      assert file.read().rstrip().lstrip() != 'hello'

    with open(join(restartdir, WAVECAR), 'w') as file: file.write('hello')
    assert o.output_map(vasp=a, outdir=directory)['icharg'] == '0'
    assert exists(join(directory, WAVECAR))
    with open(join(directory, WAVECAR), 'r') as file:
      assert file.read().rstrip().lstrip() == 'hello'
    with open(join(directory, WAVECAR), 'r') as file:
      assert file.read().rstrip().lstrip() != 'hello world'

#.........这里部分代码省略.........

开发者ID:hbwzhsh，项目名称:pylada-light，代码行数:103，代码来源:test_restart.py

示例2: test_icharg

# 需要导入模块: from pylada.vasp import Vasp [as 别名]
# 或者: from pylada.vasp.Vasp import icharg [as 别名]
def test_icharg():
    from time import sleep
    from collections import namedtuple
    from pickle import loads, dumps
    from os import remove, makedirs
    from os.path import join, exists
    from shutil import rmtree
    from tempfile import mkdtemp
    from pylada.vasp.files import WAVECAR, CHGCAR
    from pylada.vasp import Vasp
    from pylada.misc import Changedir
    from pylada.error import ValueError

    Extract = namedtuple("Extract", ["directory", "success"])
    a = Vasp()
    o = a._input["icharg"]
    d = {"ICharg": o.__class__}

    directory = mkdtemp()
    if directory in ["/tmp/test", "/tmp/test/"]:
        if exists(directory):
            rmtree(directory)
        makedirs(directory)
    try:
        assert a.icharg == "auto"
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "2"
        assert eval(repr(o), d).value == "auto"
        assert loads(dumps(o)).value == "auto"

        restartdir = join(directory, "restart")
        with Changedir(restartdir) as pwd:
            pass
        with open(join(restartdir, CHGCAR), "w") as file:
            file.write("hello")
        with open(join(restartdir, WAVECAR), "w") as file:
            file.write("hello")

        # do not copy if not successful
        a.restart = Extract(restartdir, False)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "2"
        assert not exists(join(directory, CHGCAR))
        assert not exists(join(directory, WAVECAR))

        # do not copy if empty
        with open(join(restartdir, CHGCAR), "w") as file:
            pass
        with open(join(restartdir, WAVECAR), "w") as file:
            pass
        a.restart = Extract(restartdir, True)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "2"
        assert not exists(join(directory, CHGCAR))
        assert not exists(join(directory, WAVECAR))

        # now copy only CHGCAR
        with open(join(restartdir, CHGCAR), "w") as file:
            file.write("hello")
        a.restart = Extract(restartdir, True)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "1"
        assert exists(join(directory, CHGCAR))
        assert not exists(join(directory, WAVECAR))
        remove(join(directory, CHGCAR))
        # now copy only CHGCAR with scf
        a.nonscf = True
        a.restart = Extract(restartdir, True)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "11"
        assert exists(join(directory, CHGCAR))
        assert not exists(join(directory, WAVECAR))
        remove(join(directory, CHGCAR))

        # now copy both
        a.nonscf = False
        with open(join(restartdir, WAVECAR), "w") as file:
            file.write("hello")
        a.restart = Extract(restartdir, True)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "0"
        assert exists(join(directory, CHGCAR))
        assert exists(join(directory, WAVECAR))

        # now copy both with scf
        a.nonscf = True
        a.restart = Extract(restartdir, True)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "10"
        assert exists(join(directory, CHGCAR))
        assert exists(join(directory, WAVECAR))

        # now check that latest is copied
        remove(join(restartdir, CHGCAR))
        remove(join(directory, CHGCAR))
        sleep(1.2)
        with open(join(directory, WAVECAR), "w") as file:
            file.write("hello world")
        with open(join(directory, WAVECAR), "r") as file:
            pass  # Buffering issues..
        a.nonscf = False
        a.restart = Extract(restartdir, True)
        assert o.output_map(vasp=a, outdir=directory)["icharg"] == "0"
        assert exists(join(directory, WAVECAR))
        with open(join(directory, WAVECAR), "r") as file:
            assert file.read().rstrip().lstrip() == "hello world"
        with open(join(directory, WAVECAR), "r") as file:
#.........这里部分代码省略.........

开发者ID:georgeyumnam，项目名称:pylada，代码行数:103，代码来源:restart.py

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