def test_write_parser(fresh_aiida_env, tmpdir, incar_dict_example):
"""Test writing an INCAR from a dict, read and compare."""
# create AiiDA dictionary instance
incar_params = get_data_class('dict')(dict=incar_dict_example)
assert isinstance(incar_params, get_data_class('dict'))
parser = IncarParser(data=incar_params)
# now write
temp_file = str(tmpdir.join('INCAR'))
parser.write(temp_file)
# read again
parser_reparse = IncarParser(file_path=temp_file)
result = parser_reparse.incar
# compare
comp_dict = {'encut': 350, 'sigma': 0.05, 'lreal': False, 'prec': 'Accurate'}
assert str(sorted(result)) == str(sorted(comp_dict))
# Test validation
with_invalid = dict(incar_dict_example)
with_invalid.update(foo='bar')
incar_params = get_data_class('dict')(dict=with_invalid)
parser = IncarParser(data=incar_params)
with pytest.raises(InputValidationError):
parser.write(temp_file)
def write_incar(self, dst): # pylint: disable=unused-argument
"""
Write the INCAR.
Passes the parameters node (Dict) from to the INCAR parser for
preparation and writes to dst.
:param dst: absolute path of the file to write to
"""
incar_parser = IncarParser(data=self.inputs.parameters)
incar_parser.write(dst)