class MatdynTask(QETask):
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')
# self._cmdStr = "matdyn.x -inp " + self.setting.matdynInput + " > " + \
# self.setting.matdynOutput
def cmdLine(self):
return self._getCmdLine('matdyn.x', 'matdynInput', '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.parse()
for varName in self._path_defaults.keys():
self.setting.syncPathInNamelist(varName, 'input', varName, \
self.input, self._path_defaults)
class MatdynTask(QETask):
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')
# self._cmdStr = "matdyn.x -inp " + self.setting.matdynInput + " > " + \
# self.setting.matdynOutput
def cmdLine(self):
return self._getCmdLine('matdyn.x', 'matdynInput', '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.parse()
for varName in self._path_defaults.keys():
self.setting.syncPathInNamelist(varName, 'input', varName, \
self.input, self._path_defaults)
