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 setInput(self):
"Set namelist 'input'"
self._input = QEInput(type='dynmat')
nl = Namelist("input")
self._input.addNamelist(nl)
nl.add("fildyn", self._phresults.fildyn()) # from PH results
self._addAsr(nl)
self._addQPoint(nl)
def setInput(self):
"Set namelist 'input'"
self._input = QEInput(type='q2r')
nl = self._input.namelist("input")
zasr = ZASR[ZASRLIST[int(self._inv.zasr)]]
nl.set("fildyn", self.fildyn()) # from PH results
nl.set("zasr", zasr)
nl.set("flfrc", FLFRC)
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 filterInput(self, director):
"Default behaviour: standard filtering"
input = QEInput(config=self.inventory.text, type=self.inventory.type)
filter = filters.filterFactory(self.inventory.type) # Creating filter
filter.apply(input) # Apply filter to input
fconfig = input.toString() # Filtered config input
return director.redirect(
actor='material_simulations/espresso/input-create',
routine='createRecord',
text=fconfig,
id=self.inventory.id,
taskid=self.inventory.taskid,
type=self.inventory.type,
subtype=self.inventory.subtype,
fname=self.inventory.fname,
description=self.inventory.description)
def setInputpp(self):
self._input = QEInput(type="dos")
nl = self._input.namelist("inputpp")
nl.add("Emin", self._inv.emin)
nl.add("Emax", self._inv.emax)
nl.add("DeltaE", self._inv.deltae)
def setInputpp(self):
self._input = QEInput(type="bands")
nl = self._input.namelist("inputpp")
nl.add("filband", FILBAND)
nl.add("lsym", LSIM)