def test_consistency_with_parsevasp(fresh_aiida_env, vasp_structure):
"""
Compare the poscar-dict returned by parsevasp to the dict created by the PoscarParser.
This tests purpose is to give a warning if we are overriding keys in parsevasps poscar-dict.
"""
from aiida_vasp.parsers.file_parsers.poscar import parsevasp_to_aiida
from parsevasp.poscar import Poscar
path = data_path('poscar', 'POSCAR')
poscar = Poscar(file_path=path, prec=12, conserve_order=True)
poscar_dict = poscar.get_dict(direct=False)
result_dict = parsevasp_to_aiida(poscar)['poscar-structure']
compare_objects(poscar_dict, result_dict)
def test_poscar_entries_dict():
"""Test to check inititialization using dict.
"""
unitcell = np.array([[9.0164589999999993, 0., 0.],
[0., 9.0164589999999993, 0.],
[0., 0., 9.0164589999999993]])
sites = []
sites.append(
Site('Co', np.array([0.0, 0.0, 0.0]), [True, True, True], None, None,
True))
poscar_dict = {
'comment': 'Example file',
'unitcell': unitcell,
'sites': sites
}
poscar_parser = Poscar(poscar_dict=poscar_dict)
poscar = poscar_parser.get_dict()
assert poscar['comment'] == 'Example file'
unitcell = poscar['unitcell']
test = np.array([[9.0164589999999993, 0.,
0.], [0., 9.0164589999999993, 0.],
[0., 0., 9.0164589999999993]])
np.testing.assert_allclose(unitcell, test)
sites = poscar['sites']
assert len(sites) == 1
test = {
'specie': 'Co',
'position': np.array([0.0, 0.0, 0.0]),
'selective': [True, True, True],
'velocities': None,
'predictors': None,
'direct': True
}
np.testing.assert_allclose(sites[0]['position'], test['position'])
assert sites[0]['specie'] == test['specie']
assert sites[0]['selective'] == [True, True, True]
assert sites[0]['velocities'] == None
assert sites[0]['predictors'] == None
assert sites[0]['direct']
