def test_potcar_from_node(potcar_family):
"""Create a PotcarIo instance from a PotcarData node."""
potcar_ga = get_data_class('vasp.potcar').find_one(element='Ga')
from_ctor = PotcarIo(potcar_node=potcar_ga)
verify_potcario(from_ctor)
from_from = PotcarIo.from_(potcar_ga)
assert from_ctor == from_from
def test_potcar_from_file_node(potcar_family):
"""Create a PotcarIo instance from a PotcarFileData node."""
potcar_file_in = get_data_class('vasp.potcar_file').find_one(element='In')
from_ctor = PotcarIo(potcar_file_node=potcar_file_in)
verify_potcario(from_ctor)
from_from = PotcarIo.from_(potcar_file_in)
assert from_ctor == from_from
def test_potcar_from_path(aiida_env):
"""Create a PotcarIo instance from a file path."""
potcar_path_as = data_path('potcar', 'As', 'POTCAR')
from_ctor = PotcarIo(path=potcar_path_as)
from_from = PotcarIo.from_(potcar_path_as)
verify_potcario(from_from)
assert from_ctor == from_from
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 mock_vasp():
"""Verify input files are parseable and copy in output files."""
from aiida.common.setup import AIIDA_CONFIG_FOLDER
pwd = py_path.local('.')
aiida_path = py_path.local(AIIDA_CONFIG_FOLDER)
aiida_cfg = aiida_path.join('config.json')
click.echo('DEBUG: AIIDA_PATH = {}'.format(os.environ.get('AIIDA_PATH')))
click.echo('DEBUG: AIIDA_CONFIG_FOLDER = {}'.format(aiida_path.strpath))
assert aiida_path.isdir()
assert aiida_cfg.isfile()
click.echo(aiida_cfg.read())
incar = pwd.join('INCAR')
assert incar.isfile(), 'INCAR input file was not found.'
potcar = pwd.join('POTCAR')
assert potcar.isfile(), 'POTCAR input file not found.'
poscar = pwd.join('POSCAR')
assert poscar.isfile(), 'POSCAR input file not found.'
kpoints = pwd.join('KPOINTS')
assert kpoints.isfile(), 'KPOINTS input file not found.'
incar_parser = IncarParser(file_path=incar.strpath)
assert incar_parser, 'INCAR could not be parsed.'
assert PotcarIo(path=potcar.strpath), 'POTCAR could not be parsed.'
assert PoscarParser(
file_path=poscar.strpath), 'POSCAR could not be parsed.'
assert KpParser(file_path=kpoints.strpath), 'KPOINTS could not be parsed.'
system = incar_parser.get_quantity('incar', {})['incar'].get_dict().get(
'system', '')
test_case = re.findall(r'test-case:(.*)$', system)
if not test_case:
output_file('outcar', 'OUTCAR').copy(pwd.join('OUTCAR'))
output_file('vasprun', 'vasprun.xml').copy(pwd.join('vasprun.xml'))
output_file('chgcar', 'CHGCAR').copy(pwd.join('CHGCAR'))
output_file('wavecar', 'WAVECAR').copy(pwd.join('WAVECAR'))
output_file('eigenval', 'EIGENVAL').copy(pwd.join('EIGENVAL'))
output_file('doscar', 'DOSCAR').copy(pwd.join('DOSCAR'))
poscar.copy(pwd.join('CONTCAR'))
else:
test_case = test_case[0]
test_data_path = py_path.local(data_path(test_case)).join('out')
for out_file in test_data_path.listdir():
out_file.copy(pwd)
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
def potcar_attr(potcar, attribute):
"""Extract the number of valence electrons from a PotcarData object."""
from aiida_vasp.io.potcar import PotcarIo
potcar_io = PotcarIo.from_(potcar)
return getattr(potcar_io.pymatgen, attribute)