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.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 = { '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() 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.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