class DynmatTask(QETask):
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'dynmatInput': 'dyn.in',
'dynmatOutput': 'dyn.out',
# 'dynmatfildyn': None,
# 'dynmatfilout': None,
# 'dynmatfilmol': None,
# 'dynmatfilxsf': None,
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': 'matdyn',
'filout': 'dynmat.out',
'filmol': 'dynmat.mold',
'filxsf': 'dynmat.axsf',
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = QEInput(filename = self.setting.get('dynmatInput'), type = 'dynmat')
self.output = QEOutput(self.setting, type = 'dynmat')
#self._cmdStr = "dynmat.x < " + self.setting.dynmatInput
#+ " > " + \
# self.setting.dynmatOutput
def cmdLine(self):
if self.setting.get('dynmatOutput') == self.setting.get('filout'):
raise NameError('Naming conflict: Change dynmatOutput value')
return self._getCmdLine('dynmat.x', 'dynmatInput', 'dynmatOutput')
def name(self):
return 'dynmat.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 DynmatTask(QETask):
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'dynmatInput': 'dyn.in',
'dynmatOutput': 'dyn.out',
# 'dynmatfildyn': None,
# 'dynmatfilout': None,
# 'dynmatfilmol': None,
# 'dynmatfilxsf': None,
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': 'matdyn',
'filout': 'dynmat.out',
'filmol': 'dynmat.mold',
'filxsf': 'dynmat.axsf',
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = QEInput(filename=self.setting.get('dynmatInput'),
type='dynmat')
self.output = QEOutput(self.setting, type='dynmat')
#self._cmdStr = "dynmat.x < " + self.setting.dynmatInput
#+ " > " + \
# self.setting.dynmatOutput
def cmdLine(self):
if self.setting.get('dynmatOutput') == self.setting.get('filout'):
raise NameError('Naming conflict: Change dynmatOutput value')
return self._getCmdLine('dynmat.x', 'dynmatInput', 'dynmatOutput')
def name(self):
return 'dynmat.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 DOSTask(QETask):
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'dosInput' : 'dos.in',
'dosOutput': 'dos.out',
#'dosfldos' : None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fldos': 'fldos.dos',
'outdir': './',
'prefix': 'pwscf',
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = QEInput(self.setting.get('dosInput'), type = 'dos')
self.output = QEOutput(self.setting, type='dos')
# self._cmdStr = self.setting.paraPrefix + " dos.x " + \
# " -inp " + \
# self.setting.dosInput + " > " + \
# self.setting.dosOutput + "< /dev/null"
def cmdLine(self):
return self._getCmdLine('dos.x', 'dosInput', 'dosOutput')
def name(self):
return 'dos.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, 'inputpp', varName, \
self.input, self._path_defaults)
class Q2RTask(QETask):
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'q2rInput': 'q2r.in',
'q2rOutput': 'q2r.out',
# 'fildyn': None,
# 'flfrc': None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': None,
'flfrc': None,
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = QEInput(filename=self.setting.get('q2rInput'), type='q2r')
self.output = QEOutput(self.setting, type='q2r')
#self._cmdStr = "q2r.x < " + self.setting.q2rInput + " > " + \
# self.setting.q2rOutput
def cmdLine(self):
return self._getCmdLine('q2r.x', 'q2rInput', 'q2rOutput')
def name(self):
return 'q2r.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)
