Exemplo n.º 1
0
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