Ejemplo n.º 1
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def test_delete_private_attribute(recursive_namelist):
    from pytest import raises
    nl = Namelist(recursive_namelist)
    nl._private = 0
    del nl._private
    with raises(AttributeError):
        nl._private
Ejemplo n.º 2
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def test_delete_private_attribute(recursive_namelist):
    from pytest import raises
    nl = Namelist(recursive_namelist)
    nl._private = 0
    del nl._private
    with raises(AttributeError):
        nl._private
Ejemplo n.º 3
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def test_write_read_loop(recursive_namelist):
    nl = Namelist(recursive_namelist)
    reread = Namelist()
    reread.read_string(nl.write())
    assert len(reread.electrons) == 0
    assert reread.system.ibrav == 2
    assert reread.system.occupations == 'smearing'
    assert reread.control.prefix == 'al'
Ejemplo n.º 4
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def test_simple_back_to_ordered(simple_namelist):
    nl = Namelist(simple_namelist)
    assert len(nl) > 0

    back = nl.namelist()
    assert len(back) == len(simple_namelist)
    for back_key, key in zip(back, simple_namelist):
        assert back_key == key
        assert back[key] == simple_namelist[key]
Ejemplo n.º 5
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def test_simple_back_to_ordered(simple_namelist):
    nl = Namelist(simple_namelist)
    assert len(nl) > 0

    back = nl.namelist()
    assert len(back) == len(simple_namelist)
    for back_key, key in zip(back, simple_namelist):
        assert back_key == key
        assert back[key] == simple_namelist[key]
Ejemplo n.º 6
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def test_recursive_back_to_ordered(recursive_namelist):
    from collections import OrderedDict
    nl = Namelist(recursive_namelist)
    assert len(nl) > 0

    back = nl.namelist()
    assert len(back) == len(recursive_namelist)
    for back_key, key in zip(back, recursive_namelist):
        assert back_key == key
        assert isinstance(back[key], OrderedDict)
Ejemplo n.º 7
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def test_recursive_back_to_ordered(recursive_namelist):
    from collections import OrderedDict
    nl = Namelist(recursive_namelist)
    assert len(nl) > 0

    back = nl.namelist()
    assert len(back) == len(recursive_namelist)
    for back_key, key in zip(back, recursive_namelist):
        assert back_key == key
        assert isinstance(back[key], OrderedDict)
Ejemplo n.º 8
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def test_delete_namelist_attribute(recursive_namelist):
    from pytest import raises
    nl = Namelist(recursive_namelist)
    del nl.system.ibrav
    with raises(AttributeError):
        nl.system.ibrav
    assert 'ibrav' not in nl.system.namelist()
Ejemplo n.º 9
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def test_deleting_uknown_attribute_fails(recursive_namelist):
    from pytest import raises
    nl = Namelist(recursive_namelist)
    with raises(AttributeError):
        del nl.system.ibravi

    with raises(AttributeError):
        del nl.system._ibravi
Ejemplo n.º 10
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def get_namelist(ibrav, **kwargs):
    from pylada.espresso import Namelist
    result = Namelist({'ibrav': ibrav})
    for key, value in kwargs.items():
        if value is not None:
            setattr(result, key, value)

    return result
Ejemplo n.º 11
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def test_write_read_loop(recursive_namelist):
    nl = Namelist(recursive_namelist)
    reread = Namelist()
    reread.read_string(nl.write())
    assert len(reread.electrons) == 0
    assert reread.system.ibrav == 2
    assert reread.system.occupations == 'smearing'
    assert reread.control.prefix == 'al'
Ejemplo n.º 12
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def test_free_cell(celldim, subtitle, expected_scale):
    from numpy import allclose, abs, array
    from pylada.espresso import Card, Namelist

    namelist = Namelist({'ibrav': 0})
    if celldim is not None:
        namelist.celldm = celldim

    card = Card('CELL_PARAMETERS',
                subtitle=subtitle,
                value="""
        1 2 3
        2 3 4
        4 4 6
    """)

    cell, scale = sh._read_free(namelist, card)
    assert allclose(cell,
                    array([[1, 2, 4], [2, 3, 4], [3, 4, 6]], dtype='float64'))
    assert abs(scale - expected_scale) < 1e-8
Ejemplo n.º 13
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def test_scalar_namelist_attributes(simple_namelist, name, type_, value):
    from numpy import abs, allclose
    from pylada.misc import Sequence

    nl = Namelist(simple_namelist)
    assert hasattr(nl, name)
    assert isinstance(getattr(nl, name), type_)
    if type_ == float:
        assert abs(getattr(nl, name) - value) < 1e-12
    elif type_ == list:
        assert allclose(getattr(nl, name), value, 1e-12)
    else:
        assert getattr(nl, name) == value
Ejemplo n.º 14
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def test_none_arguments_do_not_appear_in_dict(simple_namelist):
    nl = Namelist(simple_namelist)
    nl.ibrav = None
    assert 'ibrav' not in nl.namelist()
Ejemplo n.º 15
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def test_none_arguments_do_not_appear_in_dict(simple_namelist):
    nl = Namelist(simple_namelist)
    nl.ibrav = None
    assert 'ibrav' not in nl.namelist()
Ejemplo n.º 16
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def test_set_known_attributes(recursive_namelist):
    nl = Namelist(recursive_namelist)
    nl.system.ibrav = 2
    assert nl.system.ibrav == 2
Ejemplo n.º 17
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def test_add_namelist_attribute(recursive_namelist):
    nl = Namelist(recursive_namelist)
    nl.system.bravasi = 2
    assert nl.system.bravasi == 2
    assert 'bravasi' in nl.system.namelist()
Ejemplo n.º 18
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def test_add_private_attribute(recursive_namelist):
    nl = Namelist(recursive_namelist)
    nl.system._bravasi = 2
    assert nl.system._bravasi == 2
    assert '_bravasi' not in nl.system.namelist()
Ejemplo n.º 19
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def test_empty_namelists_do_appear(recursive_namelist):
    nl = Namelist(recursive_namelist)
    assert hasattr(nl, 'electrons')
    assert isinstance(getattr(nl, 'electrons'), Namelist)
    assert len(nl.electrons) == 0
Ejemplo n.º 20
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def test_recursive_namelist_attributes(recursive_namelist):
    nl = Namelist(recursive_namelist)
    assert hasattr(nl, 'system')
    assert isinstance(getattr(nl, 'system'), Namelist)
    assert getattr(nl.system, 'ibrav', 0) == 2
    assert len(nl) == 3