Exemplo n.º 1
0
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)
Exemplo n.º 2
0
    def write_incar(self, inputdict, dst):  # pylint: disable=unused-argument
        """
        Converts from parameters node (ParameterData) to INCAR format and writes to dst.

        Unless otherwise specified, the values specified in _DEFAULT_PARAMETERS are also written to the INCAR file.

        :param inputdict: required by baseclass
        :param dst: absolute path of the file to write to
        """
        incar_dict = ChainMap(self.inp.parameters.get_dict(),
                              self._DEFAULT_PARAMETERS)
        incar_io = IncarIo(incar_dict=incar_dict)
        incar_io.write(dst)