def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'projwfcInput': 'pdos.in',
'projwfcOutput': 'pdos.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'prefix': 'pwscf',
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = QEInput(self.setting.get('projwfcInput'), type='projwfc')
self.output = QEOutput(self.setting, type='projwfc')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'QESInput'
# input/output defaults
self._configDic = {
'dynmatInput': 'dyn.in',
'dynmatOutput': 'dyn.out',
}
# 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',
}
self._type = 'dynmat'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
configDic = {
'phInput': 'ph.in',
'phOutput': 'ph.out',
'fildyn' : None,
# 'fildrho' : None,
# 'fildvscf' : None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': 'matdyn',
'fildrho': '',
'fildvscf': '',
'outdir': './'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = PHInput(filename = self.setting.get('phInput'))
self.output = QEOutput(self.setting, type='ph')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
configDic = {
'phInput': 'ph.in',
'phOutput': 'ph.out',
'fildyn': None,
# 'fildrho' : None,
# 'fildvscf' : None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': 'matdyn',
'fildrho': '',
'fildvscf': '',
'outdir': './'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = PHInput(filename=self.setting.get('phInput'))
self.output = QEOutput(self.setting, type='ph')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# ****************** Task Specifics ************************************
self._inputConstructor = 'PWInput'
# pw main input and output
self._configDic = {
'pwInput': 'scf.in',
'pwOutput': 'scf.out',
}
self._type = 'pw'
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'pseudo_dir': './',
'prefix': 'pwscf'
}
# **********************************************************************
# initializes class
self.readSetting(filename, configString, sectionName)
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': './'
}
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')
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')
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',
}
# 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')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# pw main input and output
configDic = {
'pwInput': 'scf.in',
'pwOutput': 'scf.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'pseudo_dir': './',
'prefix': 'pwscf'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = PWInput( self.setting.get('pwInput') )
self.output = QEOutput(self.setting, type='pw')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# ****************** Task Specifics ************************************
self._inputConstructor = 'PHInput'
# input/output defaults
self._configDic = {
'phInput': 'ph.in',
'phOutput': 'ph.out',
'fildyn': None,
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': 'matdyn',
'fildrho': '',
'fildvscf': '',
'outdir': './',
'prefix': 'pwscf'
}
self._type = 'ph'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# ****************** Task Specifics ************************************
self._inputConstructor = 'PHInput'
# input/output defaults
self._configDic = {
'phInput': 'ph.in',
'phOutput': 'ph.out',
'fildyn' : None,
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fildyn': 'matdyn',
'fildrho': '',
'fildvscf': '',
'outdir': './',
'prefix': 'pwscf'
}
self._type = 'ph'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'd3Input': 'd3.in',
'd3Output': 'd3.out',
#'fildyn': None,
#'fildrho': None,
#'fild0rho': None,
#'outdir': None
}
self._path_defaults = {
'fildyn': 'd3dyn',
'fildrho': ' ',
'fild0rho': ' ',
'outdir': './',
'prefix': 'pwscf'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = D3Input(filename=self.setting.get('d3Input'))
self.output = QEOutput(self.setting, type='d3')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# pw main input and output
configDic = {
'pwInput': 'scf.in',
'pwOutput': 'scf.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = PWInput( self.setting.get('pwInput') )
self.output = QEOutput(self.setting, type='pw')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# ****************** Task Specifics ************************************
self._inputConstructor = 'PWInput'
# pw main input and output
self._configDic = {
'pwInput': 'scf.in',
'pwOutput': 'scf.out',
}
self._type = 'pw'
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'pseudo_dir': './',
'prefix': 'pwscf'
}
# **********************************************************************
# initializes class
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'MatdynInput'
# input/output defaults
self._configDic = {
'matdynInput': 'matdyn.in',
'matdynOutput': 'matdyn.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'flfrc': None,
'flvec': 'matdyn.modes',
'flfrq': 'matdyn.freq',
'fldos': 'matdyn.dos'
}
self._type = 'matdyn'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'matdynInput': 'matdyn.in',
# 'flfrc': None,
'matdynOutput': 'matdyn.out',
# 'flvec': None,
# 'flfrq': None,
# 'fldos': None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'flfrc': None,
'flvec': 'matdyn.modes',
'flfrq': 'matdyn.freq',
'fldos': 'matdyn.dos'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = MatdynInput(filename = self.setting.get('matdynInput'))
self.output = QEOutput(self.setting, type = 'matdyn')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'QESInput'
# input/output defaults
self._configDic = {
'dynmatInput': 'dyn.in',
'dynmatOutput': 'dyn.out',
}
# 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',
}
self._type = 'dynmat'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'projwfcInput' : 'pdos.in',
'projwfcOutput': 'pdos.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'prefix': 'pwscf',
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = QEInput(self.setting.get('projwfcInput'), type = 'projwfc')
self.output = QEOutput(self.setting, type='projwfc')
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')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'MatdynInput'
# input/output defaults
self._configDic = {
'matdynInput': 'matdyn.in',
'matdynOutput': 'matdyn.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'flfrc': None,
'flvec': 'matdyn.modes',
'flfrq': 'matdyn.freq',
'fldos': 'matdyn.dos'
}
self._type = 'matdyn'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'matdynInput': 'matdyn.in',
# 'flfrc': None,
'matdynOutput': 'matdyn.out',
# 'flvec': None,
# 'flfrq': None,
# 'fldos': None
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'flfrc': None,
'flvec': 'matdyn.modes',
'flfrq': 'matdyn.freq',
'fldos': 'matdyn.dos'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = MatdynInput(filename=self.setting.get('matdynInput'))
self.output = QEOutput(self.setting, type='matdyn')
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
configDic = {
'd3Input': 'd3.in',
'd3Output': 'd3.out',
#'fildyn': None,
#'fildrho': None,
#'fild0rho': None,
#'outdir': None
}
self._path_defaults = {
'fildyn': 'd3dyn',
'fildrho': ' ',
'fild0rho': ' ',
'outdir': './'
}
if sectionName == None:
name = self.name()
else:
name = sectionName
self.setting.section(name, configDic)
self.input = D3Input(filename = self.setting.get('d3Input'))
self.output = QEOutput(self.setting, type='d3')
def __init__(self, filename, tasks, cleanOutDir = None):
QETask.__init__(self, filename, cleanOutDir)
self.tasks = tasks
self._cmdStr = tasks[0].cmdLine()
self.name = tasks[0].name
for task in tasks[1:]:
self._cmdStr = self._cmdStr + ' ; ' + task.cmdLine()
self.name = self.name + ' -> ' + self._cmdStr
def __init__(self, filename, tasks, cleanOutDir=None):
QETask.__init__(self, filename, cleanOutDir)
self.tasks = tasks
self._cmdStr = tasks[0].cmdLine()
self.name = tasks[0].name
for task in tasks[1:]:
self._cmdStr = self._cmdStr + ' ; ' + task.cmdLine()
self.name = self.name + ' -> ' + self._cmdStr
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'dynmat.x'
configDic = {'dynmatInput': 'dynmat.in', 'dynmatOutput': 'dynmat.out'}
self.setting.section(self.name(), configDic)
self.input = QEInput(filename=self.setting.dynmatInput, type='dynmat')
self.output = QEOutput(self.setting, type='dynmat')
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'q2r.x'
configDic = {'q2rInput': 'q2r.in', 'q2rOutput': 'q2r.out'}
self.setting.section(self.name(), configDic)
self.input = QEInput(filename=self.setting.q2rInput, type='q2r')
self.output = QEOutput(self.setting, type='q2r')
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
# self.name = 'pw.x'
# pwscf input and output
configDic = {"pwscfInput": "scf.in", "pwscfOutput": "scf.out"}
self.setting.section(self.name(), configDic)
self.input = PWInput(self.setting.pwscfInput)
self.output = QEOutput(self.setting, type="pw")
def __init__(self, filename, cleanOutDir=None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'dynmat.x'
configDic = {'dynmatInput': 'dynmat.in', 'dynmatOutput': 'dynmat.out'}
self.setting.section(self.name, configDic)
self.input = QEInput(filename=self.setting.dynmatInput, type='dynmat')
self.output = QEOutput(self.setting, type='dynmat')
self._cmdStr = "dynmat.x < " + self.setting.dynmatInput + " > " + \
self.setting.dynmatOutput
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'pw.x'
# pwscf input and output
configDic = {
'pwscfInput': 'scf.in',
'pwscfOutput': 'scf.out',
}
self.setting.section(self.name(), configDic)
self.input = PWInput(self.setting.pwscfInput)
self.output = QEOutput(self.setting, type='pw')
def __init__(self, filename = None,configString = None, cleanOutDir = None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'dynmat.x'
configDic = {
'dynmatInput': 'dynmat.in',
'dynmatOutput': 'dynmat.out'
}
self.setting.section(self.name(), configDic)
self.input = QEInput(filename = self.setting.dynmatInput, type = 'dynmat')
self.output = QEOutput(self.setting, type = 'dynmat')
def __init__(self, filename = None,configString = None, cleanOutDir = None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'q2r.x'
configDic = {
'q2rInput': 'q2r.in',
'q2rOutput': 'q2r.out'
}
self.setting.section(self.name(), configDic)
self.input = QEInput(filename = self.setting.q2rInput, type = 'q2r')
self.output = QEOutput(self.setting, type = 'q2r')
def __init__(self, tasks, cleanOutDir=False, ioTask=None):
QETask.__init__(self, filename = tasks[0].setting.get('filename'), \
configString = tasks[0].setting.get('configString'),\
cleanOutDir = cleanOutDir)
self.setParallel()
if ioTask == None:
ioTask = tasks[0]
self.input = ioTask.input
self.output = ioTask.output
self.setting = ioTask.setting
self.tasks = tasks
def __init__(self, filename = None,configString = None, cleanOutDir = None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'ph.x'
configDic = {
'd3Input': 'd3.in',
'd3fildyn': 'd3dyn',
'd3Output': 'd3.out'
}
self.setting.section(self.name(), configDic)
self.input = D3Input(filename = self.setting.d3Input)
self.output = QEOutput(self.setting, type='d3')
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'dos.x'
# pwscf input and output
configDic = {
'dosInput': 'dos.in',
'dosOutput': 'dos.out',
'fldos': 'fldos.dos'
}
self.setting.section(self.name(), configDic)
self.input = QEInput(self.setting.dosInput, type='dos')
self.output = QEOutput(self.setting, type='dos')
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'ph.x'
configDic = {
'phInput': 'ph.in',
'phOutput': 'ph.out',
'phFildyn': 'matdyn'
}
self.setting.section(self.name(), configDic)
self.input = PHInput(filename=self.setting.phInput)
self.output = QEOutput(self.setting, type='ph')
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'ph.x'
configDic = {
'd3Input': 'd3.in',
'd3fildyn': 'd3dyn',
'd3Output': 'd3.out'
}
self.setting.section(self.name(), configDic)
self.input = D3Input(filename=self.setting.d3Input)
self.output = QEOutput(self.setting, type='d3')
def __init__(self, tasks, cleanOutDir = False, ioTask = None):
QETask.__init__(self, filename = tasks[0].setting.get('filename'), \
configString = tasks[0].setting.get('configString'),\
cleanOutDir = cleanOutDir)
self.setParallel()
if ioTask == None:
ioTask = tasks[0]
self.input = ioTask.input
self.output = ioTask.output
self.setting = ioTask.setting
self.tasks = tasks
def __init__(self, filename = None,configString = None, cleanOutDir = None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'ph.x'
configDic = {
'phInput': 'ph.in',
'phOutput': 'ph.out',
'phFildyn' : 'matdyn'
}
self.setting.section(self.name(), configDic)
self.input = PHInput(filename = self.setting.phInput)
self.output = QEOutput(self.setting, type='ph')
def __init__(self, filename, cleanOutDir=None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'ph.x'
configDic = {'phInput': 'ph.in', 'phOutput': 'ph.out'}
self.setting.section(self.name, configDic)
self.input = QEInput(filename=self.setting.phInput, type='ph')
self.output = QEOutput(self.setting, type='ph')
self._cmdStr = self.setting.paraPrefix + " ph.x " + \
self.setting.paraPostfix + " -inp " + \
self.setting.phInput + " > " + \
self.setting.phOutput + "< /dev/null"
def __init__(self, filename = None,configString = None, cleanOutDir = None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'dos.x'
# pwscf input and output
configDic = {
'dosInput' : 'dos.in',
'dosOutput': 'dos.out',
'fldos' : 'fldos.dos'
}
self.setting.section(self.name(), configDic)
self.input = QEInput(self.setting.dosInput, type = 'dos')
self.output = QEOutput(self.setting, type='dos')
def __init__(self, filename, cleanOutDir = None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'dynmat.x'
configDic = {
'dynmatInput': 'dynmat.in',
'dynmatOutput': 'dynmat.out'
}
self.setting.section(self.name, configDic)
self.input = QEInput(filename = self.setting.dynmatInput, type = 'dynmat')
self.output = QEOutput(self.setting, type = 'dynmat')
self._cmdStr = "dynmat.x < " + self.setting.dynmatInput + " > " + \
self.setting.dynmatOutput
def __init__(self, filename, cleanOutDir = None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'q2r.x'
configDic = {
'q2rInput': 'q2r.in',
'q2rOutput': 'q2r.out'
}
self.setting.section(self.name, configDic)
self.input = QEInput(filename = self.setting.q2rInput, type = 'q2r')
self.output = QEOutput(self.setting, type = 'q2r')
self._cmdStr = "q2r.x < " + self.setting.q2rInput + " > " + \
self.setting.q2rOutput
def __init__(self, filename=None, configString=None, cleanOutDir=None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'matdyn.x'
configDic = {
'matdynInput': 'matdyn.in',
'matdynOutput': 'matdyn.out',
'matdynModes': 'matdyn.modes',
'matdynFreqs': 'matdyn.freq',
'matdynfldos': 'matdyn.phdos'
}
self.setting.section(self.name(), configDic)
self.input = MatdynInput(filename=self.setting.matdynInput)
self.output = QEOutput(self.setting, type='matdyn')
def __init__(self, filename = None,configString = None, cleanOutDir = None):
QETask.__init__(self, filename, configString, cleanOutDir)
#self.name = 'matdyn.x'
configDic = {
'matdynInput': 'matdyn.in',
'matdynOutput': 'matdyn.out',
'matdynModes': 'matdyn.modes',
'matdynFreqs': 'matdyn.freq',
'matdynfldos': 'matdyn.phdos'
}
self.setting.section(self.name(), configDic)
self.input = MatdynInput(filename = self.setting.matdynInput)
self.output = QEOutput(self.setting, type = 'matdyn')
def __init__(self, filename, cleanOutDir = None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'pw.x'
# pwscf input and output
configDic = {
'pwscfInput': 'scf.in',
'pwscfOutput': 'scf.out',
}
self.setting.section(self.name, configDic)
self.input = PWInput(self.setting.pwscfInput)
self.output = QEOutput(self.setting, type='pw')
self._cmdStr = self.setting.paraPrefix + " pw.x " + \
self.setting.paraPostfix + " -inp " + \
self.setting.pwscfInput + " > " + \
self.setting.pwscfOutput + "< /dev/null"
def __init__(self, filename, cleanOutDir=None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'pw.x'
# pwscf input and output
configDic = {
'pwscfInput': 'scf.in',
'pwscfOutput': 'scf.out',
}
self.setting.section(self.name, configDic)
self.input = PWInput(self.setting.pwscfInput)
self.output = QEOutput(self.setting, type='pw')
self._cmdStr = self.setting.paraPrefix + " pw.x " + \
self.setting.paraPostfix + " -inp " + \
self.setting.pwscfInput + " > " + \
self.setting.pwscfOutput + "< /dev/null"
def __init__(self, filename, cleanOutDir = None):
QETask.__init__(self, filename, cleanOutDir)
self.name = 'dos.x'
# pwscf input and output
configDic = {
'dosInput' : 'dos.in',
'dosOutput': 'dos.out',
'fldos' : 'fldos.dos'
}
self.setting.section(self.name, configDic)
self.input = QEInput(self.setting.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 __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'QESInput'
# input/output defaults
self._configDic = {
'projwfcInput' : 'pdos.in',
'projwfcOutput': 'pdos.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'prefix': 'pwscf',
}
self._type = 'projwfc'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# ****************** Task Specifics ************************************
self._inputConstructor = 'CPInput'
# input/output defaults
self._configDic = {
'cpInput': 'cp.in',
'cpOutput': 'cp.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'pseudo_dir': './',
'prefix': 'cp'
}
self._type = 'cp'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setParallel()
# ****************** Task Specifics ************************************
self._inputConstructor = 'CPInput'
# input/output defaults
self._configDic = {
'cpInput': 'cp.in',
'cpOutput': 'cp.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'outdir': './',
'pseudo_dir': './',
'prefix': 'cp'
}
self._type = 'cp'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'QESInput'
# input/output defaults
self._configDic = {
'd3Input': 'd3.in',
'd3Output': 'd3.out',
}
self._path_defaults = {
'fildyn': 'd3dyn',
'fildrho': ' ',
'fild0rho': ' ',
'outdir': './',
'prefix': 'pwscf'
}
self._type = 'd3'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'QESInput'
# input/output defaults
self._configDic = {
'd3Input': 'd3.in',
'd3Output': 'd3.out',
}
self._path_defaults = {
'fildyn': 'd3dyn',
'fildrho': ' ',
'fild0rho': ' ',
'outdir': './',
'prefix': 'pwscf'
}
self._type = 'd3'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename = None,configString = None, cleanOutDir = False,\
sectionName = None):
QETask.__init__(self, filename, configString, cleanOutDir)
self.setSerial()
# ****************** Task Specifics ************************************
self._inputConstructor = 'QESInput'
# input/output defaults
self._configDic = {
'dosInput': 'dos.in',
'dosOutput': 'dos.out',
}
# QE input file's path containing variables' defaults (will be moved to
# QE input parser)
self._path_defaults = {
'fldos': 'fldos.dos',
'outdir': './',
'prefix': 'pwscf',
}
self._type = 'dos'
# **********************************************************************
self.readSetting(filename, configString, sectionName)
def __init__(self, filename, tasks, cleanOutDir=None):
QETask.__init__(self, filename, cleanOutDir)
self.tasks = tasks
def __init__(self, filename, tasks, cleanOutDir = None):
QETask.__init__(self, filename, cleanOutDir)
self.tasks = tasks