def test_read_card_with_subtitle(subtitled_stream, card_stream):
from pylada.espresso.card import read_cards
from six import StringIO
stream = StringIO(subtitled_stream.read() + "\n" + card_stream.read())
result = read_cards(stream)
assert len(result) == 2
assert result[0].name == 'k_points'
assert result[0].subtitle == 'tpiba'
assert result[0].value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
assert result[1].name == 'atomic_species'
assert result[1].subtitle is None
assert result[1].value == 'Al 1 this.that'
def test_read_card_with_namelist(subtitled_stream, card_stream):
from pylada.espresso.card import read_cards
from six import StringIO
stream = StringIO(subtitled_stream.read() + "\n&electrons\nbullshit = 1\n/\n" + "\n" + card_stream.read())
result = read_cards(stream)
assert len(result) == 2
assert result[0].name == "k_points"
assert result[0].subtitle == "tpiba"
assert result[0].value == "2\n0 0 0 0.8\n0.5 0.5 0.5 0.2"
assert result[1].name == "atomic_species"
assert result[1].subtitle is None
assert result[1].value == "Al 1 this.that"
def test_add_forces(espresso, tmpdir, diamond_structure):
from numpy import allclose, array
from pylada.espresso.card import read_cards
diamond_structure[1].force = [1, 2, 3]
espresso.add_specie('Si', 'Al.vbc.UPF')
tmpdir.join('pseudos', 'Al.vbc.UPF').ensure(file=True)
espresso.write(str(tmpdir.join('al2.scf')), structure=diamond_structure)
cards = read_cards(str(tmpdir.join('al2.scf')))
assert 'atomic_forces' in set([u.name for u in cards])
atomic_forces = [u for u in cards if u.name == 'atomic_forces'][0]
assert atomic_forces.subtitle is None
actual = atomic_forces.value.rstrip().lstrip().split('\n')
assert len(actual) == 2
assert actual[0].split()[0] == 'Si'
assert actual[1].split()[0] == 'Si'
assert allclose(array(actual[0].split()[1:], dtype='float64'), 0)
assert allclose(array(actual[1].split()[1:], dtype='float64'), [1, 2, 3])
def test_add_forces(espresso, tmpdir, diamond_structure):
from numpy import allclose, array
from pylada.espresso.card import read_cards
diamond_structure[1].force = [1, 2, 3]
espresso.add_specie("Si", "Al.vbc.UPF")
tmpdir.join("pseudos", "Al.vbc.UPF").ensure(file=True)
espresso.write(str(tmpdir.join("al2.scf")), structure=diamond_structure)
cards = read_cards(str(tmpdir.join("al2.scf")))
assert "atomic_forces" in set([u.name for u in cards])
atomic_forces = [u for u in cards if u.name == "atomic_forces"][0]
assert atomic_forces.subtitle is None
actual = atomic_forces.value.rstrip().lstrip().split("\n")
assert len(actual) == 2
assert actual[0].split()[0] == "Si"
assert actual[1].split()[0] == "Si"
assert allclose(array(actual[0].split()[1:], dtype="float64"), 0)
assert allclose(array(actual[1].split()[1:], dtype="float64"), [1, 2, 3])
