basic_raw_parser_pw.py 文件源码

def parse_pw_xml_output(data, dir_with_bands=None):
    """
    Parse the xml data of QE v5.0.x
    Input data must be a single string, as returned by file.read()
    Returns a dictionary with parsed values
    """
    import copy
    from xml.parsers.expat import ExpatError
    # NOTE : I often assume that if the xml file has been written, it has no
    # internal errors.
    try:
        dom = xml.dom.minidom.parseString(data)
    except ExpatError:
        return {'xml_warnings': "Error in XML parseString: bad format"}, {}, {}

    parsed_data = {}

    parsed_data['xml_warnings'] = []

    structure_dict = {}
    # CARD CELL
    structure_dict, lattice_vectors, volume = copy.deepcopy(xml_card_cell(structure_dict, dom))

    # CARD IONS
    structure_dict = copy.deepcopy(xml_card_ions(structure_dict, dom, lattice_vectors, volume))

    # fermi energy

    cardname = 'BAND_STRUCTURE_INFO'
    target_tags = read_xml_card(dom, cardname)

    tagname = 'FERMI_ENERGY'
    parsed_data[tagname.replace('-', '_').lower()] = \
        parse_xml_child_float(tagname, target_tags) * hartree_to_ev
    parsed_data[tagname.lower() + units_suffix] = default_energy_units

    return parsed_data, structure_dict