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'
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()
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
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
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
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]
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)
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
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_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
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
def test_none_arguments_do_not_appear_in_dict(simple_namelist):
nl = Namelist(simple_namelist)
nl.ibrav = None
assert 'ibrav' not in nl.namelist()
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()
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()
def test_set_known_attributes(recursive_namelist):
nl = Namelist(recursive_namelist)
nl.system.ibrav = 2
assert nl.system.ibrav == 2