def getInputParam(text, param):
"Gets input string, sets param value and returns updated string"
# XXX: Parameters should be from "SYSTEM" namelist (extend for K-points)
input = QEInput(config=text)
input.parse()
nl = input.namelist("system")
return nl.param(param)
def getInputParam(text, param):
"Gets input string, sets param value and returns updated string"
# XXX: Parameters should be from "SYSTEM" namelist (extend for K-points)
input = QEInput(config=text)
input.parse()
nl = input.namelist("system")
return nl.param(param)
class CPGenerator(object):
"Generator for CP molecular dynamics tasks"
def __init__(self, director, inventory, input = None):
self._director = director
self._inv = inventory
self._input = input
self._init()
def setInput(self):
"Update input"
self.setControl()
self.setSystem()
self.setElectrons()
self.setIons()
self.setCell()
self.setExtra()
# Methods which should be overwritten in subclasses!
def setControl(self):
"CONTROL namelist"
pass
def setSystem(self):
"SYSTEM namelist"
pass
def setElectrons(self):
"ELECTRONS namelist"
pass
def setIons(self):
"IONS namelist"
pass
def setCell(self):
"CELL namelist"
pass
def setExtra(self):
"Extra parameters not specified by other namelists or cards"
pass
def _init(self):
self._inputFromRecord()
# Note:
# - Change to _inputFromResult() if you want to get input from result!
def _inputFromRecord(self):
"Set input object from input configuration"
inputs = self._director.clerk.getQEConfigurations(where="taskid='%s'" % self._emTaskId())
if len(inputs) == 0: # No input created
return
input = inputs[0]
fname = defaultInputName(input.type)
inputStr = readRecordFile(self._director.dds, input, fname)
self._input = QEInput(config = inputStr, type = "cp")
self._input.parse()
def _inputFromResult(self):
"Set input object from electron-min result"
if not self._input:
self._input = self._cpInput()
def _cpInput(self):
"Take input file from results and create QEInput object"
result = CPResult(self._director, self._inv.id, linkorder = EM_LINKORDER)
return result.input()
def _emTaskId(self):
"Returns electron-min task id"
simtasks = self._director.clerk.getQESimulationTasks(where="simulationid='%s'" % self._inv.id)
for st in simtasks:
if st:
task = self._director.clerk.getQETasks(id=st.taskid)
if task.linkorder == 0:
return task.id
return None
def toString(self):
if not self._input:
return "CP Generator: Electronic Minimization input is not created!"
return self._input.toString()
class CPGenerator(object):
"Generator for CP molecular dynamics tasks"
def __init__(self, director, inventory, input=None):
self._director = director
self._inv = inventory
self._input = input
self._init()
def setInput(self):
"Update input"
self.setControl()
self.setSystem()
self.setElectrons()
self.setIons()
self.setCell()
self.setExtra()
# Methods which should be overwritten in subclasses!
def setControl(self):
"CONTROL namelist"
pass
def setSystem(self):
"SYSTEM namelist"
pass
def setElectrons(self):
"ELECTRONS namelist"
pass
def setIons(self):
"IONS namelist"
pass
def setCell(self):
"CELL namelist"
pass
def setExtra(self):
"Extra parameters not specified by other namelists or cards"
pass
def _init(self):
self._inputFromRecord()
# Note:
# - Change to _inputFromResult() if you want to get input from result!
def _inputFromRecord(self):
"Set input object from input configuration"
inputs = self._director.clerk.getQEConfigurations(where="taskid='%s'" %
self._emTaskId())
if len(inputs) == 0: # No input created
return
input = inputs[0]
fname = defaultInputName(input.type)
inputStr = readRecordFile(self._director.dds, input, fname)
self._input = QEInput(config=inputStr, type="cp")
self._input.parse()
def _inputFromResult(self):
"Set input object from electron-min result"
if not self._input:
self._input = self._cpInput()
def _cpInput(self):
"Take input file from results and create QEInput object"
result = CPResult(self._director, self._inv.id, linkorder=EM_LINKORDER)
return result.input()
def _emTaskId(self):
"Returns electron-min task id"
simtasks = self._director.clerk.getQESimulationTasks(
where="simulationid='%s'" % self._inv.id)
for st in simtasks:
if st:
task = self._director.clerk.getQETasks(id=st.taskid)
if task.linkorder == 0:
return task.id
return None
def toString(self):
if not self._input:
return "CP Generator: Electronic Minimization input is not created!"
return self._input.toString()