def test_create_equivalence(potcar_family):
"""Create from file (during upload) and from contents and ensure equivalence."""
potcar_file_cls = get_data_class('vasp.potcar_file')
potcar_path = ['potcar', 'As', 'POTCAR']
potcar_file, created = potcar_file_cls.get_or_create_from_contents(read_file(*potcar_path, mode='rb'))
assert not created
assert potcar_file.sha512 == potcar_file_cls.find_one(element='As').sha512
assert potcar_file.uuid == potcar_file_cls.find_one(element='As').uuid
potcar_cls = get_data_class('vasp.potcar')
potcar, created = potcar_cls.get_or_create_from_contents(read_file(*potcar_path, mode='rb'))
assert not created
assert potcar.sha512 == potcar_cls.find_one(element='As').sha512
assert potcar.uuid == potcar_cls.find_one(element='As').uuid
def test_write_incar(tmpdir, incar_dict):
"""Test writing and INCAR file from an IncarIo object."""
incar_io = IncarIo(incar_dict=incar_dict)
tempfile = str(tmpdir.join('INCAR'))
incar_io.write(tempfile)
assert read_file(path=tempfile) == str(incar_io)
def test_hashing(fresh_aiida_env):
"""Ensure the file and content sha512 hash equivalently for the same POTCAR."""
potcar_file_cls = get_data_class('vasp.potcar_file')
potcar_path = ['potcar', 'As', 'POTCAR']
file_sha512 = potcar_file_cls.get_file_sha512(data_path(*potcar_path))
content_sha512 = potcar_file_cls.get_contents_sha512(read_file(*potcar_path, mode='rb'))
assert file_sha512 == content_sha512
def test_hashing(aiida_env):
"""Ensure the file and content md5 hash equivalently for the same POTCAR."""
potcar_file_cls = get_data_class('vasp.potcar_file')
potcar_path = ['potcar', 'As', 'POTCAR']
file_md5 = potcar_file_cls.get_file_md5(data_path(*potcar_path))
content_md5 = potcar_file_cls.get_contents_md5(read_file(*potcar_path))
assert file_md5 == content_md5
def test_potcar_from_contents(potcar_family):
"""Create a PotcarIo from contents of a POTCAR file."""
contents_as = read_file('potcar', 'As', 'POTCAR')
from_ctor = PotcarIo(contents=contents_as)
verify_potcario(from_ctor)
assert from_ctor.node.uuid == get_data_class('vasp.potcar').find_one(element='As').uuid
from_from = PotcarIo.from_(contents_as)
assert from_ctor == from_from
def test_file_contents_equivalence(fresh_aiida_env):
potcar_path_as = ['potcar', 'As', 'POTCAR']
from_file = PotcarIo(path=data_path(*potcar_path_as))
from_contents = PotcarIo(contents=read_file(
*potcar_path_as).encode('utf-8'))
assert from_file.sha512 == from_contents.sha512
def test_file_contents_equivalence(aiida_env):
potcar_path_as = ['potcar', 'As', 'POTCAR']
from_file = PotcarIo(path=data_path(*potcar_path_as))
from_contents = PotcarIo(contents=read_file(*potcar_path_as))
assert from_file.md5 == from_contents.md5
