def test_incar_parser_invalid_tag():
"""Test passing a tag that is not recognized.
"""
test_string = '''SOMEINVALIDTAG = .TRUE.'''
with pytest.raises(SystemExit):
parsed = Incar(incar_string=test_string)
def _parse_file(self, inputs):
"""Create a DB Node from an INCAR file."""
result = inputs
result = {}
if isinstance(self._data_obj, get_data_class('dict')):
return {'incar': self._data_obj}
try:
incar = Incar(file_path=self._data_obj.path, logger=self._logger)
except SystemExit:
self._logger.warning('Parsevasp exitited abnormally. Returning None.')
return {'incar': None}
result['incar'] = incar.get_dict()
return result
def test_incar_parser_write(incar_parser, tmp_path):
"""Check the write functions for both file paths and file objects.
"""
incar = incar_parser.get_dict()
# Write the content
incar_write_path = tmp_path / 'INCAR'
incar_parser.write(file_path=incar_write_path)
# Then reload and compare
incar_reloaded = Incar(file_path=incar_write_path).get_dict()
assert incar == incar_reloaded
# Write again with file object
with open(incar_write_path, 'w') as handler:
incar_parser.write(file_handler=handler)
# Then reload again and compare
with open(incar_write_path, 'r') as handler:
incar_reloaded = Incar(file_handler=handler).get_dict()
assert incar == incar_reloaded
def incar_parser(request, tmpdir_factory):
"""Load INCAR file.
"""
testdir = os.path.dirname(__file__)
incarfile = testdir + '/INCAR'
tmpfile = str(tmpdir_factory.mktemp('data').join('INCAR'))
incar_truncate(request.param, incarfile, tmpfile)
incar = Incar(file_path=tmpfile)
return incar
def test_incar_parser_from_string_complexr():
"""Test passing a more complex string.
"""
test_string = '''LOPTICS = .True.
EVENONLY = .False. # this is a comment; FLOAT\t=\t1.45e-03
ISMEAR = THIS ; SIGMA = THAT
NBANDS = 45 # endline comment; may contain '#' and ';' NOPARAM = this is not a parameter
DIPOL = 1 2 -33 5
'''
parsed = Incar(incar_string=test_string)
incar_dict = parsed.get_dict()
assert incar_dict['loptics'] is True
assert incar_dict['evenonly'] is False
assert incar_dict['ismear'] == 'THIS'
assert incar_dict['sigma'] == 'THAT'
assert incar_dict['dipol'] == [1, 2, -33, 5]
assert incar_dict['nbands'] == 45
assert 'noparam' not in incar_dict
assert 'float' not in incar_dict
def test_parser():
"""Test passing a more complex string.
"""
test_string = '''TRUE = .True.
FALSE=.False. # this is a comment; FLOAT\t=\t1.45e-03
SOMEOTHERTHING = THIS ; ANDTHAT = .TRUE.
INT = 45 # endline comment; may contain '#' and ';' NOPARAM = this is not a parameter
LIST = 1 2 -33 5
'''
parsed = Incar(incar_string=test_string)
incar_dict = parsed.get_dict()
assert incar_dict['true'] is True
assert incar_dict['false'] is False
assert incar_dict['someotherthing'] == 'THIS'
assert incar_dict['andthat'] is True
assert incar_dict['list'] == [1, 2, -33, 5]
assert incar_dict['int'] == 45
assert 'noparam' not in incar_dict
assert 'float' not in incar_dict
def incar_parser_file_object(request, tmpdir_factory):
"""Load INCAR file using a file object.
"""
testdir = os.path.dirname(__file__)
incarfile = testdir + '/INCAR'
tmpfile = str(tmpdir_factory.mktemp('data').join('INCAR'))
incar_truncate(request.param, incarfile, tmpfile)
incar = None
with open(tmpfile) as file_handler:
incar = Incar(file_handler=file_handler)
return incar
def _parsed_object(self):
"""
Return an instance of parsevasp.incar.Incar.
Corresponds to the stored data in inputs.parameters.
"""
incar_dict = self._data_obj.get_dict()
try:
return Incar(incar_dict=incar_dict, logger=self._logger)
except SystemExit as error:
raise InputValidationError(error.args[0])
