def test_incar_parser_invalid_tag():
"""Test passing a tag that is not recognized and its override.
"""
test_string = '''SOMEINVALIDTAG = .TRUE.'''
parsed = Incar(incar_string=test_string, validate_tags=False)
incar_dict = parsed.get_dict()
assert list(incar_dict.keys())[0] == 'someinvalidtag'
def test_incar_parser_from_string():
"""Test passing a string.
"""
test_str = 'LOPTICS = .True.\nAddgrid=.false.'
incar_io = Incar(incar_string=test_str)
incar_dict = incar_io.get_dict()
assert incar_dict.pop('loptics') is True
assert incar_dict.pop('addgrid') is False
assert not incar_dict
def test_from_string():
"""Test passing a string.
"""
test_str = 'TRUE = .True.\nFalse=.false.'
incar_io = Incar(incar_string=test_str)
incar_dict = incar_io.get_dict()
assert incar_dict.pop('true') is True
assert incar_dict.pop('false') is False
assert not incar_dict
def test_incar_from_dict(incar_dict):
"""Test passing a dictionary.
"""
incar_io = Incar(incar_dict=incar_dict)
comp_dict = {
'encut': 350,
'sigma': 0.05,
'lreal': False,
'prec': 'Accurate'
}
assert str(sorted(incar_io.get_dict())) == str(sorted(comp_dict))
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_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