Пример #1
0
def test_calculator_label():
    from ase.calculators.calculator import Calculator

    calc = Calculator()
    assert calc.directory == '.'
    assert calc.prefix is None
    assert calc.label is None

    calc.label = 'dir/pref'
    assert calc.directory == 'dir'
    assert calc.prefix == 'pref'
    assert calc.label == 'dir/pref'

    calc.label = 'dir2/'
    assert calc.directory == 'dir2'
    assert calc.prefix is None
    assert calc.label == 'dir2/'

    calc.label = 'hello'
    assert calc.directory == '.'
    assert calc.prefix == 'hello'
    assert calc.label == 'hello'

    calc.label = None
    assert calc.label is None
    assert calc.prefix is None
    assert calc.directory == '.'
Пример #2
0
from ase.calculators.calculator import Calculator

calc = Calculator()
assert calc.directory == '.'
assert calc.prefix is None
assert calc.label is None

calc.label = 'dir/pref'
assert calc.directory == 'dir'
assert calc.prefix == 'pref'
assert calc.label == 'dir/pref'

calc.label = 'dir2/'
assert calc.directory == 'dir2'
assert calc.prefix is None
assert calc.label == 'dir2/'

calc.label = 'hello'
assert calc.directory == '.'
assert calc.prefix == 'hello'
assert calc.label == 'hello'

calc.label = None
assert calc.label is None
assert calc.prefix is None
assert calc.directory == '.'