def __init__(self, command):
'''
@param command: [_executable,_prompt,_exitCommand,_cleanUpCommand]
'''
logger.debug("Creating Shell Launcher.")
Thread.__init__(self)
Launcher.__init__(self)
self._executable = command[0]
self._prompt = command[1]
self._exitCommand = command[2]
self._cleanUpCommand = command[3]
self.__out = None
self.__err = None
self.__process = None
self.__pid = None
self.__returnCode = None
self._launchProcess()
self._outQueue = Queue.Queue()
self._errQueue = Queue.Queue()
self._startThreads()
self._startExecutable()
self._params = None
self._result = None
self._resultFile = None
def __init__(self, fname=None):
# Default values, see explanations below:
taskDic = {
'taskName': 'total energy',
'tolerance': '1',
'nMaxSteps': '10'
}
Estimator.__init__(self,fname)
Launcher.__init__(self,fname)
# value to converge with respect to k-points or energy cutoffs
# currently can be 'total energy', 'single phonon', or 'geometry':
self.taskName = self.config.get('Task', 'taskName')
# convergence criteria in percents:
self.tolerance = self.config.getfloat('Task','tolerance')
# maximum number of optimization steps:
self.nMaxSteps = self.config.getint('Task','nMaxSteps')
self.lookupTable = {
'total energy' : (self.pwscfLauncher, self.getTotalEnergy),
'single phonon': (self.singlePhononLauncher, self.getSinglePhonon),
'geometry' : (self.pwscfLauncher, self.getLatticeParameters),
'multiple phonon': (self.multiPhononLauncher, self.getMultiPhonon)
}
assert self.lookupTable.has_key(self.taskName), "Convergence \
def __init__(self, fname):
Launcher.__init__(self, fname)
Property.__init__(self, fname)
self.qeConfig = QEConfig(self.pwscfInput)
self.qeConfig.parse()
self.structure = QEStructure(self.pwscfInput)
self.dispersion = dispersion.Dispersion(self)
# self._kpts = self.getkPoints()
self._ekincutoff = self.getEkincutoff()
def __init__(self, initParams=None):
'''
'''
logger.debug("Creating Python Script Launcher...")
Process.__init__(self)
Launcher.__init__(self, initParams)
self.globalVariables= {}
self.localVariables= {}
self.queueResult = Queue()
self.queueOutput = Queue()
self.localVariables = {}
self.globalVariables = {}
self.result = None
self.output = None
self.timeout = None
self.command = None