class PWTask(QETask):
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')
# self._cmdStr = self.setting.paraPrefix + " pw.x " + \
# self.setting.paraPostfix + " -inp " + \
# self.setting.pwscfInput + " > " + \
# self.setting.pwscfOutput + "< /dev/null"
def cmdLine(self):
return self.setting.paraPrefix + " pw.x " + \
self.setting.paraPostfix + " -inp " + \
self.setting.pwscfInput + " > " + \
self.setting.pwscfOutput + "< /dev/null"
def name(self):
return 'pw.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('control').add('outdir', \
"'" + self.setting.outDir + "'")
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')
class PWTask(QETask):
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 cmdLine(self):
return self._getCmdLine('pw.x', 'pwInput', 'pwOutput')
def name(self):
return 'pw.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()
self.setting.syncPathInNamelist('outdir', 'control', 'outdir', \
self.input, self._path_defaults)
self.setting.syncPathInNamelist('pseudo_dir', 'control', 'pseudo_dir', \
self.input, self._path_defaults)
self.setting.syncPathInNamelist('prefix', 'control', 'prefix', \
self.input, self._path_defaults)
# Solve for pseudopotential locations
species = self.input.structure.atomicSpecies
for specie in species.keys():
setattr(self.setting._paths, 'ps' + specie, self.setting.get('pseudo_dir') + species[specie].pseudopotential )
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 = 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')
class PWTask(QETask):
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 cmdLine(self):
return self._getCmdLine('pw.x', 'pwInput', 'pwOutput')
def name(self):
return 'pw.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()
self.setting.syncPathInNamelist('outdir', 'control', 'outdir', \
self.input, self._path_defaults)
class PWTask(QETask):
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 cmdLine(self):
return self._getCmdLine('pw.x', 'pwInput', 'pwOutput')
def name(self):
return 'pw.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()
self.setting.syncPathInNamelist('outdir', 'control', 'outdir', \
self.input, self._path_defaults)
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')
class PWTask(QETask):
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')
# self._cmdStr = self.setting.paraPrefix + " pw.x " + \
# self.setting.paraPostfix + " -inp " + \
# self.setting.pwscfInput + " > " + \
# self.setting.pwscfOutput + "< /dev/null"
def cmdLine(self):
return self.setting.paraPrefix + " pw.x " + \
self.setting.paraPostfix + " -inp " + \
self.setting.pwscfInput + " > " + \
self.setting.pwscfOutput + "< /dev/null"
def name(self):
return 'pw.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('control').add('outdir', \
"'" + self.setting.outDir + "'")
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"