def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'matdynInput': 'matdyn.in',
# 'flfrc': None,
'matdynOutput': 'matdyn.out',
# 'flvec': None,
# 'flfrq': None,
# 'fldos': None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'flfrc': None,
'flvec': 'matdyn.modes',
'flfrq': 'matdyn.freq',
'fldos': 'matdyn.dos'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = MatdynInput(filename=self.setting.get('matdynInput'))
self.output = QEOutput(self.setting, type='matdyn')
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'matdyn.x'
configDic = {
'matdynInput': 'matdyn.in',
'matdynOutput': 'matdyn.out',
'matdynModes': 'matdyn.modes',
'matdynFreqs': 'matdyn.freq',
'matdynfldos': 'matdyn.phdos'
}
self.setting.section(self.name(), configDic)
self.input = MatdynInput(filename=self.setting.matdynInput)
self.output = QEOutput(self.setting, type='matdyn')
