def test_card_name_must_be_in_enum():
from traitlets import TraitError
from pytest import raises
card = Card("ATOMIC_SPECIES")
with raises(TraitError):
card.name = "nothing"
def test_goaround_subtitled(subtitled_stream):
from six import StringIO
card, read_card = Card('K_POINTS'), Card('K_POINTS')
card.read(subtitled_stream)
read_card.read(StringIO(str(card)))
assert read_card.name == 'k_points'
assert read_card.subtitle == 'tpiba'
assert read_card.value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
def test_goaround(card_stream):
from six import StringIO
card, read_card = Card('ATOMIC_SPECIES'), Card('ATOMIC_SPECIES')
card.read(card_stream)
read_card.read(StringIO(str(card)))
assert read_card.name == 'atomic_species'
assert read_card.subtitle is None
assert read_card.value == 'Al 1 this.that'
def test_goaround_subtitled(subtitled_stream):
from six import StringIO
card, read_card = Card("K_POINTS"), Card("K_POINTS")
card.read(subtitled_stream)
read_card.read(StringIO(str(card)))
assert read_card.name == "k_points"
assert read_card.subtitle == "tpiba"
assert read_card.value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
def test_goaround(card_stream):
from six import StringIO
card, read_card = Card("ATOMIC_SPECIES"), Card("ATOMIC_SPECIES")
card.read(card_stream)
read_card.read(StringIO(str(card)))
assert read_card.name == "atomic_species"
assert read_card.subtitle is None
assert read_card.value == "Al 1 this.that"
def test_read_but_not_find(subtitled_stream, card_stream):
from six import StringIO
card, read_card = Card('ATOMIC_SPECIES'), Card('K_POINTS')
read_card.read(subtitled_stream)
card.read(card_stream)
read_card.read(StringIO(str(card)))
assert read_card.name == 'k_points'
assert read_card.subtitle == 'tpiba'
assert read_card.value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
def test_read_but_not_find(subtitled_stream, card_stream):
from six import StringIO
card, read_card = Card("ATOMIC_SPECIES"), Card("K_POINTS")
read_card.read(subtitled_stream)
card.read(card_stream)
read_card.read(StringIO(str(card)))
assert read_card.name == "k_points"
assert read_card.subtitle == "tpiba"
assert read_card.value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
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
def test_read_subtitled_card(subtitled_stream):
card = Card('K_POINTS')
card.read(subtitled_stream)
assert card.name == 'k_points'
assert card.subtitle == 'tpiba'
assert card.value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
def test_read_card(card_stream):
card = Card('ATOMIC_SPECIES')
card.read(card_stream)
assert card.name == 'atomic_species'
assert card.subtitle is None
assert card.value == 'Al 1 this.that'
def test_create_card_with_value_and_subtitle():
card = Card('ATOMIC_SPECIES', 'subtitle', '2')
assert card.name == 'atomic_species'
assert card.subtitle == '2'
assert card.value == 'subtitle'
def test_create_card():
card = Card('ATOMIC_SPECIES')
assert card.name == 'atomic_species'
assert card.subtitle is None
assert card.value is None
def test_set_card_name():
card = Card("ATOMIC_SPECIES")
card.name = "k_poinTs"
assert card.name == "k_points"
def test_card_name_must_be_in_enum():
from traitlets import TraitError
from pytest import raises
card = Card('ATOMIC_SPECIES')
with raises(TraitError):
card.name = 'nothing'
def test_read_subtitled_card(subtitled_stream):
card = Card("K_POINTS")
card.read(subtitled_stream)
assert card.name == "k_points"
assert card.subtitle == "tpiba"
assert card.value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
def test_read_card(card_stream):
card = Card("ATOMIC_SPECIES")
card.read(card_stream)
assert card.name == "atomic_species"
assert card.subtitle is None
assert card.value == "Al 1 this.that"
def test_allowed_card_name_dynamic_in_constructor():
card = Card('NeWnaMe')
assert card.name == 'newname'
def test_set_card_name():
card = Card('ATOMIC_SPECIES')
card.name = 'k_poinTs'
assert card.name == 'k_points'
