def getXMLFromPW(xml_file):
"""
Get the dictionary from the xml output.
:param xml_file: The location of the .xml file that we need
:returns: return the python dictionary that contains all the information
"""
pw_document = qeschema.PwDocument()
pw_document.read(xml_file)
dict_data = pw_document.to_dict()
return dict_data
def test(self):
tree = ElementTree.parse(xml_file)
root = tree.getroot()
element_name = root.tag.split('}')[-1]
if element_name == 'espresso':
xml_conf = qeschema.PwDocument(source=xml_file)
elif element_name == 'nebRun':
xml_conf = qeschema.NebDocument(source=xml_file)
elif element_name == 'espressoph':
xml_conf = qeschema.PhononDocument(source=xml_file)
elif element_name == 'tddfpt':
xml_conf = qeschema.TdDocument(source=xml_file)
elif element_name == 'spectrumDoc':
xml_conf = qeschema.TdSpectrumDocument(source=xml_file)
else:
raise ValueError(
"XML file %r is not a Quantum ESPRESSO document!" % xml_file)
xml_conf.read(xml_file)
qe_input = xml_conf.get_fortran_input().split('\n')
with open(ref_in_file, 'r') as qe_input_file:
k = 0
are_equals = True
for ref_line in qe_input_file:
ref_line = ref_line.rstrip('\n').strip(' \t')
in_line = qe_input[k].strip(' \t')
if ref_line != in_line:
print("Unmatched lines: '%s' != '%s'" %
(in_line, ref_line))
are_equals = False
break
else:
k += 1
self.assertTrue(are_equals, xml_file)
if __package__ is None:
from os import path
sys.path.append(path.abspath(path.dirname(__file__) + '/../'))
import qeschema
import os
import xml.etree.ElementTree as Etree
qeschema.set_logger(args.verbosity)
input_fn = getattr(args, 'in')
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:
sys.stderr.write("Could not find correct XML in %s, exiting...\n" %
input_fn)
sys.exit(1)
root = None
tree = None
if __package__ is None:
from os import path
sys.path.append(path.abspath(path.dirname(__file__) + '/../'))
import qeschema
import os
import xml.etree.ElementTree as Etree
qeschema.set_logger(args.verbosity)
input_fn = getattr(args, 'in')
tree = Etree.parse(input_fn)
root = tree.getroot()
elementName = root.tag.split('}')[-1]
if elementName == 'espresso':
xml_conf = qeschema.PwDocument()
elif elementName == 'nebRun':
xml_conf = qeschema.NebDocument()
elif elementName == 'espressoph':
xml_conf = qeschema.PhononDocument()
elif elementName == 'tddfpt':
xml_conf = qeschema.TdDocument()
elif elementName == 'spectrumDoc':
xml_conf = qeschema.SpectrumDocument()
else:
sys.stderr.write("Could not find correct XML in %s, exiting...\n" %
input_fn)
sys.exit(1)
root = None
tree = None