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')
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)
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')
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')
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)
