def __init__(self, filename):
QECalc.__init__(self)
self.pw = PWTask(filename)
self.ph = PHTask(filename)
self.dynmat = DynmatTask(filename)
self.pwph = PWPHMerger(self.pw,self.ph, cleanOutDir = self.pw.input.outDir())
self.taskList = [self.pwph, self.dynmat]
def __init__(self,
filename=None,
configString=None,
sectionList=None,
taskList=None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [['pw', PWTask], ['ph', PHTask], ['q2r', Q2RTask],
['matdyn', MatdynTask]]
# Merging map sets tasks to be merged. Last two columns identify name
# of default task (its input and output objects will be directly
#accessible) and last column is the name of merged task object (e.g.'pwph')
#is not implemented yet !!!!
self._mergingMap = [
['pw', 'ph', 'pw', 'pwph'],
]
self._populateTasks(filename, configString, sectionList, taskList)
self.pwph = PWPHMerger(self.pw, self.ph, cleanOutDir=True)
self.taskList = [self.pwph, self.q2r, self.matdyn]
self._dispersion = PHDispersion(self.pw.input.structure.lattice,
self.matdyn)
self.dos = PhononDOS(self.matdyn)
def __init__(self, filename = None, configString = None, sectionList = None, taskList = None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [
['pw', PWTask],
['ph', PHTask],
['q2r', Q2RTask],
['matdyn', MatdynTask]
]
# Merging map sets tasks to be merged. Last two columns identify name
# of default task (its input and output objects will be directly
#accessible) and last column is the name of merged task object (e.g.'pwph')
#is not implemented yet !!!!
self._mergingMap = [ ['pw', 'ph', 'pw','pwph'],
]
self._populateTasks(filename, configString, sectionList, taskList)
self.pwph = PWPHMerger(self.pw,self.ph, cleanOutDir = True)
self.taskList = [self.pwph, self.q2r, self.matdyn]
self._dispersion = PHDispersion(self.pw.input.structure.lattice, self.matdyn)
self.dos = PhononDOS(self.matdyn)
def __init__(self,
filename=None,
configString=None,
sectionList=None,
taskList=None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [['pw', PWTask], ['ph', PHTask], ['d3', D3Task]]
self._populateTasks(filename, configString, sectionList, taskList)
#self.pw = PWTask(filename)
#self.ph = PHTask(filename)
#self.d3 = D3Task(filename)
self.pwph = PWPHMerger(self.pw,
self.ph,
cleanOutDir=self.pw.input.outDir())
self.taskList = [self.pwph, self.d3]
#Hack: make sure d3 task is serial (d3 does not seem to work in parallel)
for task in [self.pw, self.ph, self.d3]:
#task.setting.useTorque = 'False'
task.setSerial()
task.setting.serialPrefix = ''
def __init__(self, fname=None, taskName = 'total energy', tolerance = 1, nMaxSteps = 10):
"""taskName - currently can be 'total energy', 'single phonon',
or 'geometry'
tolerance - task convergence criteria in percents
nMaxSteps = maximum number of optimization steps for
the optimization routines"""
# Default values, see explanations below:
# convergerDic = {
# 'taskName': 'total energy',
# 'tolerance': '1',
# 'nMaxSteps': '10'
# }
QECalc.__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('Converger', 'taskName')
# convergence criteria in percents:
# self.tolerance = self.config.getfloat('Converger','tolerance')
# maximum number of optimization steps:
# self.nMaxSteps = self.config.getint('Converger','nMaxSteps')
self.taskName = taskName
self.tolerance = tolerance
self.nMaxSteps = 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, filename):
QECalc.__init__(self)
self.pw = PWTask(filename)
self.ph = PHTask(filename)
self.dynmat = DynmatTask(filename)
self.pwph = PWPHMerger(self.pw,
self.ph,
cleanOutDir=self.pw.input.outDir())
self.taskList = [self.pwph, self.dynmat]
def __init__(self, filename = None, configString = None, sectionList = None, taskList = None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [
['pw', PWTask]
]
self._populateTasks(filename, configString, sectionList, taskList)
def __init__(self, filename):
QECalc.__init__(self)
self._freqs = None
self._modes = None
self._qpts = None
self.pw = PWTask(filename)
self.ph = PHTask(filename)
self.q2r = Q2RTask(filename)
self.matdyn = MatdynTask(filename)
self.pwph = PWPHMerger(self.pw,self.ph, cleanOutDir = self.pw.input.outDir())
self.dispersion = PHDispersion(self.pw.input.structure, self.matdyn)
self.taskList = [self.pwph, self.q2r, self.matdyn]
def __init__(self, filename):
QECalc.__init__(self)
self._freqs = None
self._modes = None
self._qpts = None
self.pw = PWTask(filename)
self.ph = PHTask(filename)
self.q2r = Q2RTask(filename)
self.matdyn = MatdynTask(filename)
self.pwph = PWPHMerger(self.pw,self.ph, cleanOutDir = self.pw.input.outDir())
self.dispersion = PHDispersion(self.pw.input.structure.lattice, self.matdyn)
self.dos = PhononDOS(self.matdyn)
self.taskList = [self.pwph, self.q2r, self.matdyn]
def __init__(self, filename):
QECalc.__init__(self)
self.pw = PWTask(filename)
self.ph = PHTask(filename)
self.d3 = D3Task(filename)
self.pwph = PWPHMerger(self.pw,
self.ph,
cleanOutDir=self.pw.input.outDir())
self.taskList = [self.pwph, self.d3]
#Hack: make sure d3 task is serial (d3 does not seem to work in parallel)
for task in [self.pw, self.ph, self.d3]:
task.setting.useTorque = 'False'
task.setting.paraPrefix = ''
task.setting.paraPostfix = ''
def __init__(self, filename = None , configString = None, sectionList = None, taskList = None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [
['pw', PWTask],
['ph', PHTask],
['dynmat', DynmatTask]
]
self._populateTasks(filename, configString, sectionList, taskList)
#self.pw = PWTask(filename)
#self.ph = PHTask(filename)
#self.dynmat = DynmatTask(filename)
self.pwph = PWPHMerger(self.pw,self.ph, cleanOutDir = True)
self.taskList = [self.pwph, self.dynmat]
def __init__(self,
filename=None,
configString=None,
sectionList=None,
taskList=None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [['pw', PWTask], ['ph', PHTask],
['dynmat', DynmatTask]]
self._populateTasks(filename, configString, sectionList, taskList)
#self.pw = PWTask(filename)
#self.ph = PHTask(filename)
#self.dynmat = DynmatTask(filename)
self.pwph = PWPHMerger(self.pw, self.ph, cleanOutDir=True)
self.taskList = [self.pwph, self.dynmat]
def __init__(self,
fname=None,
taskName='total energy',
tolerance=1,
nMaxSteps=10):
"""taskName - currently can be 'total energy', 'single phonon',
or 'geometry'
tolerance - task convergence criteria in percents
nMaxSteps = maximum number of optimization steps for
the optimization routines"""
# Default values, see explanations below:
# convergerDic = {
# 'taskName': 'total energy',
# 'tolerance': '1',
# 'nMaxSteps': '10'
# }
QECalc.__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('Converger', 'taskName')
# convergence criteria in percents:
# self.tolerance = self.config.getfloat('Converger','tolerance')
# maximum number of optimization steps:
# self.nMaxSteps = self.config.getint('Converger','nMaxSteps')
self.taskName = taskName
self.tolerance = tolerance
self.nMaxSteps = 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, filename = None, configString = None, sectionList = None, taskList = None):
QECalc.__init__(self)
# tasks definition:
# specify taskName/taskConstructur pairs
self._taskSpec = [
['pw', PWTask],
['ph', PHTask],
['d3', D3Task]
]
self._populateTasks(filename, configString, sectionList, taskList)
#self.pw = PWTask(filename)
#self.ph = PHTask(filename)
#self.d3 = D3Task(filename)
self.pwph = PWPHMerger(self.pw,self.ph, cleanOutDir = True)
self.taskList = [self.pwph, self.d3]
#Hack: make sure d3 task is serial (d3 does not seem to work in parallel)
for task in [self.pw, self.ph, self.d3]:
#task.setting.useTorque = 'False'
task.setSerial()
def __init__(self, filename):
QECalc.__init__(self)
self.pw = PWTask(filename)
self.taskList = [self.pw]
def __init__(self, filename):
QECalc.__init__(self)
self.pw = PWTask(filename)
self.taskList = [self.pw]
def __init__(self, fname):
QECalc.__init__(self, fname)
def __init__(self, fname):
QECalc.__init__(self, fname)
self.__freqs = None
self.__modes = None
self.__qpts = None
def __init__(self, fname):
QECalc.__init__(self,fname)
def __init__(self, fname):
QECalc.__init__(self, fname)
self.__freqs = None
self.__modes = None
self.__qpts = None
