Python _to_vasp_bool Exemples

Exemple #1

Fichier : test_vasp_input.py Projet : ssrokyz/ase-3.20.1

def test_vasp_input(require_vasp):
    """

    Check VASP input handling

    """

    import pytest
    from ase.calculators.vasp.create_input import _args_without_comment
    from ase.calculators.vasp.create_input import _to_vasp_bool, _from_vasp_bool

    from ase.calculators.vasp import Vasp
    from ase.build import molecule

    # Molecules come with no unit cell

    atoms = molecule('CH4')
    calc = Vasp()

    with pytest.raises(RuntimeError):
        atoms.write('POSCAR')

    with pytest.raises(ValueError):
        atoms.calc = calc
        atoms.get_total_energy()

    # Comment splitting logic

    clean_args = _args_without_comment(['a', 'b', '#', 'c'])
    assert len(clean_args) == 2
    clean_args = _args_without_comment(['a', 'b', '!', 'c', '#', 'd'])
    assert len(clean_args) == 2
    clean_args = _args_without_comment(['#', 'a', 'b', '!', 'c', '#', 'd'])
    assert len(clean_args) == 0

    # Boolean handling: input

    for s in ('T', '.true.'):
        assert (_from_vasp_bool(s) is True)
    for s in ('f', '.False.'):
        assert (_from_vasp_bool(s) is False)
    with pytest.raises(ValueError):
        _from_vasp_bool('yes')
    with pytest.raises(AssertionError):
        _from_vasp_bool(True)

    # Boolean handling: output

    for x in ('T', '.true.', True):
        assert (_to_vasp_bool(x) == '.TRUE.')
    for x in ('f', '.FALSE.', False):
        assert (_to_vasp_bool(x) == '.FALSE.')

    with pytest.raises(ValueError):
        _to_vasp_bool('yes')
    with pytest.raises(AssertionError):
        _from_vasp_bool(1)

Exemple #2

def test_vasp_to_bool():
    for x in ('T', '.true.', True):
        assert _to_vasp_bool(x) == '.TRUE.'
    for x in ('f', '.FALSE.', False):
        assert _to_vasp_bool(x) == '.FALSE.'

    with pytest.raises(ValueError):
        _to_vasp_bool('yes')
    with pytest.raises(AssertionError):
        _to_vasp_bool(1)

Exemple #3

Fichier : vasp_input.py Projet : essil1/ase-laser

clean_args = _args_without_comment(['a', 'b', '#', 'c'])
assert len(clean_args) == 2
clean_args = _args_without_comment(['a', 'b', '!', 'c', '#', 'd'])
assert len(clean_args) == 2
clean_args = _args_without_comment(['#', 'a', 'b', '!', 'c', '#', 'd'])
assert len(clean_args) == 0

# Boolean handling: input

for s in ('T', '.true.'):
    assert(_from_vasp_bool(s) is True)
for s in ('f', '.False.'):
    assert(_from_vasp_bool(s) is False)
with must_raise(ValueError):
    _from_vasp_bool('yes')
with must_raise(AssertionError):
    _from_vasp_bool(True)

# Boolean handling: output

for x in ('T', '.true.', True):
    assert(_to_vasp_bool(x) == '.TRUE.')
for x in ('f', '.FALSE.', False):
    assert(_to_vasp_bool(x) == '.FALSE.')

with must_raise(ValueError):
    _to_vasp_bool('yes')
with must_raise(AssertionError):
    _from_vasp_bool(1)