Source code for schrodinger.application.matsci.qeschema.utils

"""
Convert from XML input to Fortran input.
"""

from schrodinger.application.matsci.qeschema import qeschema

import os
import xml.etree.ElementTree as Etree

NORUN_WARNING = """!   === WARNING ===
!   This file is not used by periodic_dft_driver.py or <jobname>.sh
!   If you want to run this file, use runner.py
!   ======
"""


def xml2in(input_fn, warning=False):

    tree = Etree.parse(input_fn)
    root = tree.getroot()
    element_name = root.tag.split('}')[-1]
    if element_name == 'espresso':
        xml_document = qeschema.PwDocument()
    elif element_name == 'nebRun':
        xml_document = qeschema.NebDocument()
    elif element_name == 'espressoph':
        xml_document = qeschema.PhononDocument()
    elif element_name == 'tddfpt':
        xml_document = qeschema.TdDocument()
    elif element_name == 'spectrumDoc':
        xml_document = qeschema.TdSpectrumDocument()
    else:
        raise ValueError("Could not find correct XML in %s, exiting...\n" %
                         input_fn)

    root = None
    tree = None

    xml_document.read(input_fn)
    qe_in = xml_document.get_fortran_input()

    input_fn_name, input_fn_ext = os.path.splitext(input_fn)
    outfile = input_fn_name + '.in'

    with open(outfile, mode='w') as f:
        if warning:
            f.write(NORUN_WARNING)

        f.write(qe_in)

    return outfile