class MatdynTask(QETask):
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')
# self._cmdStr = "matdyn.x -inp " + self.setting.matdynInput + " > " + \
# self.setting.matdynOutput
def cmdLine(self):
return "matdyn.x -inp " + self.setting.matdynInput + " > " + \
self.setting.matdynOutput
def name(self):
return 'matdyn.x'
def _syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.namelist('input').remove('flfrq')
self.input.namelist('input').add('flfrq', self.setting.matdynFreqs)
self.input.namelist('input').remove('flvec')
self.input.namelist('input').add('flvec', self.setting.matdynModes)
self.input.namelist('input').remove('fldos')
self.input.namelist('input').add('fldos', self.setting.matdynfldos)
class MatdynTask(QETask):
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')
# self._cmdStr = "matdyn.x -inp " + self.setting.matdynInput + " > " + \
# self.setting.matdynOutput
def cmdLine(self):
return "matdyn.x -inp " + self.setting.matdynInput + " > " + \
self.setting.matdynOutput
def name(self):
return 'matdyn.x'
def _syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.namelist('input').remove('flfrq')
self.input.namelist('input').add('flfrq', self.setting.matdynFreqs)
self.input.namelist('input').remove('flvec')
self.input.namelist('input').add('flvec', self.setting.matdynModes)
self.input.namelist('input').remove('fldos')
self.input.namelist('input').add('fldos',self.setting.matdynfldos)
