def write(self, atoms):
from lxml import etree as ET
from ase.io.exciting import atoms2etree
if not os.path.isdir(self.dir):
os.mkdir(self.dir)
root = atoms2etree(atoms)
root.find('structure').attrib['speciespath'] = self.speciespath
root.find('structure').attrib['autormt'] = 'false'
groundstate = ET.SubElement(root, 'groundstate', tforce='true')
for key, value in self.groundstate_attributes.items():
groundstate.attrib[key] = str(value)
if self.template:
xslf = open(self.template, 'r')
xslt_doc = ET.parse(xslf)
transform = ET.XSLT(xslt_doc)
result = transform(root)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(
ET.tostring(result,
method='xml',
pretty_print=True,
xml_declaration=True,
encoding='UTF-8'))
fd.close()
else:
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(
ET.tostring(root,
method='xml',
pretty_print=True,
xml_declaration=True,
encoding='UTF-8'))
fd.close()
def write(self, atoms):
if not os.path.isdir(self.dir):
os.mkdir(self.dir)
root = atoms2etree(atoms)
root.find('structure').attrib['speciespath'] = self.speciespath
root.find('structure').attrib['autormt'] = str(self.autormt).lower()
root.find('structure').attrib['tshift'] = str(self.tshift).lower()
def prettify(elem):
rough_string = ET.tostring(elem, 'utf-8')
reparsed = minidom.parseString(rough_string)
return reparsed.toprettyxml(indent="\t")
if(self.paramdict):
self.dicttoxml(self.paramdict, root)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(prettify(root))
fd.close()
else:
groundstate = ET.SubElement(root, 'groundstate', tforce='true')
for key, value in self.groundstate_attributes.items():
if key == 'title':
root.findall('title')[0].text = value
else:
groundstate.attrib[key] = str(value)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(prettify(root))
fd.close()
def write(self, atoms):
from lxml import etree as ET
from ase.io.exciting import atoms2etree
if not os.path.isdir(self.dir):
os.mkdir(self.dir)
root = atoms2etree(atoms)
root.find('structure').attrib['speciespath'] = self.speciespath
root.find('structure').attrib['autormt'] = 'false'
if (self.paramdict):
self.dicttoxml(self.paramdict, root)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(
ET.tostring(root,
method='xml',
pretty_print=True,
xml_declaration=True,
encoding='UTF-8'))
fd.close()
else:
groundstate = ET.SubElement(root, 'groundstate', tforce='true')
for key, value in self.groundstate_attributes.items():
if key == "title":
root.findall("title")[0].text = value
else:
groundstate.attrib[key] = str(value)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(
ET.tostring(root,
method='xml',
pretty_print=True,
xml_declaration=True,
encoding='UTF-8'))
fd.close()
def write(self, atoms):
from lxml import etree as ET
from ase.io.exciting import atoms2etree
if not os.path.isdir(self.dir):
os.mkdir(self.dir)
root = atoms2etree(atoms)
root.find('structure').attrib['speciespath'] = self.speciespath
root.find('structure').attrib['autormt'] = 'false'
groundstate = ET.SubElement(root, 'groundstate', tforce='true')
for key, value in self.groundstate_attributes.items():
groundstate.attrib[key] = str(value)
if self.template:
xslf = open(self.template, 'r')
xslt_doc = ET.parse(xslf)
transform = ET.XSLT(xslt_doc)
result = transform(root)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(ET.tostring(result, method='xml', pretty_print=True,
xml_declaration=True, encoding='UTF-8'))
fd.close()
else:
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(ET.tostring(root, method='xml', pretty_print=True,
xml_declaration=True, encoding='UTF-8'))
fd.close()
def write(self, atoms):
from lxml import etree as ET
from ase.io.exciting import atoms2etree
if not os.path.isdir(self.dir):
os.mkdir(self.dir)
root = atoms2etree(atoms)
root.find('structure').attrib['speciespath'] = self.speciespath
root.find('structure').attrib['autormt'] = 'false'
if(self.paramdict):
self.dicttoxml(self.paramdict,root)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(ET.tostring(root, method='xml', pretty_print=True,
xml_declaration=True, encoding='UTF-8'))
fd.close()
else:
groundstate = ET.SubElement(root, 'groundstate', tforce='true')
for key, value in self.groundstate_attributes.items():
if key=="title":
root.findall("title")[0].text=value
else:
groundstate.attrib[key] = str(value)
fd = open('%s/input.xml' % self.dir, 'w')
fd.write(ET.tostring(root, method='xml', pretty_print=True,
xml_declaration=True, encoding='UTF-8'))
fd.close()