class DynmatTask(QETask):
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')
#self._cmdStr = "dynmat.x < " + self.setting.dynmatInput
#+ " > " + \
# self.setting.dynmatOutput
def cmdLine(self):
return "dynmat.x < " + self.setting.dynmatInput
def name(self):
return 'dynmat.x'
def _syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.namelist('input').remove('filout')
self.input.namelist('input').add('filout', self.setting.dynmatOutput)
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')
class DynmatTask(QETask):
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')
#self._cmdStr = "dynmat.x < " + self.setting.dynmatInput
#+ " > " + \
# self.setting.dynmatOutput
def cmdLine(self):
return "dynmat.x < " + self.setting.dynmatInput
def name(self):
return 'dynmat.x'
def _syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.namelist('input').remove('filout')
self.input.namelist('input').add('filout', self.setting.dynmatOutput)
class DynmatTask(QETask):
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')
#self._cmdStr = "dynmat.x < " + self.setting.dynmatInput
#+ " > " + \
# self.setting.dynmatOutput
def cmdLine(self):
if self.setting.get('dynmatOutput') == self.setting.get('filout'):
raise NameError('Naming conflict: Change dynmatOutput value')
return self._getCmdLine('dynmat.x', 'dynmatInput', 'dynmatOutput')
def name(self):
return 'dynmat.x'
def syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.parse()
for varName in self._path_defaults.keys():
self.setting.syncPathInNamelist(varName, 'input', varName, \
self.input, self._path_defaults)
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 = {
'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 = {
'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')
class DynmatTask(QETask):
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')
#self._cmdStr = "dynmat.x < " + self.setting.dynmatInput
#+ " > " + \
# self.setting.dynmatOutput
def cmdLine(self):
if self.setting.get('dynmatOutput') == self.setting.get('filout'):
raise NameError('Naming conflict: Change dynmatOutput value')
return self._getCmdLine('dynmat.x', 'dynmatInput', 'dynmatOutput')
def name(self):
return 'dynmat.x'
def syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.parse()
for varName in self._path_defaults.keys():
self.setting.syncPathInNamelist(varName, 'input', varName, \
self.input, self._path_defaults)
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')
class DOSTask(QETask):
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': './',
'prefix': 'pwscf',
}
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')
# self._cmdStr = self.setting.paraPrefix + " dos.x " + \
# " -inp " + \
# self.setting.dosInput + " > " + \
# self.setting.dosOutput + "< /dev/null"
def cmdLine(self):
return self._getCmdLine('dos.x', 'dosInput', 'dosOutput')
def name(self):
return 'dos.x'
def syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.parse()
for varName in self._path_defaults.keys():
self.setting.syncPathInNamelist(varName, 'inputpp', varName, \
self.input, self._path_defaults)
class Q2RTask(QETask):
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')
#self._cmdStr = "q2r.x < " + self.setting.q2rInput + " > " + \
# self.setting.q2rOutput
def cmdLine(self):
return self._getCmdLine('q2r.x', 'q2rInput', 'q2rOutput')
def name(self):
return 'q2r.x'
def syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.parse()
for varName in self._path_defaults.keys():
self.setting.syncPathInNamelist(varName, 'input', varName, \
self.input, self._path_defaults)
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 = 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 = {
'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=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, 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 = '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')
class DOSTask(QETask):
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')
# self._cmdStr = self.setting.paraPrefix + " dos.x " + \
# " -inp " + \
# self.setting.dosInput + " > " + \
# self.setting.dosOutput + "< /dev/null"
def cmdLine(self):
return self.setting.paraPrefix + " dos.x " + \
" -inp " + \
self.setting.dosInput + " > " + \
self.setting.dosOutput + "< /dev/null"
def name(self):
return 'dos.x'
def _syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.namelist('inputpp').add('outdir', \
"'" + self.setting.outDir + "'")
class DOSTask(QETask):
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')
# self._cmdStr = self.setting.paraPrefix + " dos.x " + \
# " -inp " + \
# self.setting.dosInput + " > " + \
# self.setting.dosOutput + "< /dev/null"
def cmdLine(self):
return self.setting.paraPrefix + " dos.x " + \
" -inp " + \
self.setting.dosInput + " > " + \
self.setting.dosOutput + "< /dev/null"
def name(self):
return 'dos.x'
def _syncSetting(self):
"""
When this method is called on launch(), the input file is already
parsed and will be saved before the run...
"""
self.input.namelist('inputpp').add('outdir', \
"'" + self.setting.outDir + "'")
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 = '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, 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"