def run_exists(self, runcmd, output, check_database=True):
if os.path.exists("%s/parameter.cfg" % output):
sp1 = system_parameter.system_parameter()
sp1.read_file("%s/parameter.cfg" % output)
if sp1.get_system() == None:
return False
else:
sp2 = system_parameter.system_parameter()
sp2.read_cmd(runcmd)
results_exists = os.path.exists("%s/results" % output)
return system_equal(sp1, sp2) and results_exists
elif check_database:
sp = system_parameter.system_parameter()
sp.read_cmd(runcmd)
return database_exists(sp)
else:
return False
def run_exists(self, runcmd, output, check_database=True):
if os.path.exists("%s/parameter.cfg" % output):
sp1=system_parameter.system_parameter()
sp1.read_file("%s/parameter.cfg" % output)
if sp1.get_system()==None:
return False
else:
sp2=system_parameter.system_parameter()
sp2.read_cmd(runcmd)
results_exists=os.path.exists("%s/results" % output)
return system_equal(sp1, sp2) and results_exists
elif check_database:
sp=system_parameter.system_parameter()
sp.read_cmd(runcmd)
return database_exists(sp)
else:
return False
def main():
usage="""Config file can (must) contain:"
Necessary Parameter:
system : System name (e.g. Bulk-EuGdO, see 'run.py list')
ni : Charge carrier concentation in inner layers
Parameter (=Default values):
np=1 : Number of processes for MPI
M=None : Number of outer material layer
N=1 : Number of inner material layer
ncr=None : Charge carrier concentation in outer layers
dW=None : Work function difference
temperatures=None : Tuple which contains the temperatures
findtc=False : Find Tc automatically, Start with 'temperatures'
tsteps=None : List with decreasing time steps for findtc routine
deltaM=None : Magnetisation tolerance for findtc routine
output=None : Alternative output folder
input=None : Alternative input folder
initial_input=None : Alternative initial input
inputFlag=True : Search for suitable input
check_database=False : Check database for existing results
source=None : Source for suitable input
('local', 'remote', None(both), 'local-remote'
or 'remote-local'. The latter prefers remote over local input)
input_system_name=None : Alternative input system (only relevant if source!=local)
isoDeltaFlag=True : Add isolated energy shifts in heterostr. case
updatedbFlag=True : Update database after successful run
iteration_parameter='' : Additional/Alternative iteration parameter
get_iterpara=None : Function which determines default iter. param.
log='run' : Name of the log files
verbose=True : Send email after every successful run
[email protected].. : Alternative email address
Note: Type run.py list for a list of available system types.
"""
parser = argparse.ArgumentParser(description='Run euo programm', formatter_class=argparse.RawTextHelpFormatter)
parser.add_argument('config', help=usage)
args = parser.parse_args()
if (args.config=='list'):
sp=system_parameter.system_parameter()
sp.print_physical_systems()
exit(0)
# add current working directory to system path
sys.path.append(os.getcwd())
# copy config file to temporary file to avoid syntax problems
cfg_file_name="config_temp.py"
cfg_name=cfg_file_name.rsplit('.py',1)[0]
shutil.copyfile(args.config, cfg_file_name)
# default values
M=None
N=1
np=1
ncr=None
dW=None
output=None
input=None
inputFlag=True
isoDeltaFlag=True
updatedbFlag=True
initial_input=None
iteration_parameter=''
get_iterpara=None
check_database=False
source=None
input_system_name=None
log='run'
verbose=True
temperatures=None
findtc=False
tsteps=None
deltaM=None
email="*****@*****.**"
#email="*****@*****.**"
# import parameter from file
##exec('from %s import *' % cfg_name) in globals(), locals()
exec('from %s import *' % cfg_name)
os.remove(cfg_file_name)
os.remove(cfg_file_name + "c")
#l=[np, system, N, M, ni, ncr, dW, output, input, initial_input, inputFlag, isoDeltaFlag, updatedbFlag, iteration_parameter, get_iterpara, check_database, source, log, verbose, findtc, tsteps, deltaM]
#for x in l:
# print x
# init euorun class
erun=euorun.euorun(np, system, N, M, ni, ncr, dW, output, input, initial_input, inputFlag, isoDeltaFlag, updatedbFlag, iteration_parameter, get_iterpara, check_database, source, input_system_name, log, verbose, email)
# run
if findtc==True:
#print "findTc"
erun.findtc(temperatures,tsteps,deltaM)
else:
#print "sweep"
erun.tempsweep(temperatures)
def __init__(self,
np,
material,
N=5,
M=None,
ni=0.01,
ncr=None,
dW=None,
output=None,
input=None,
initial_input=None,
inputFlag=True,
isoDeltaFlag=True,
updatedbFlag=True,
iteration_parameter=None,
get_default_iteration_parameter=None,
check_database=False,
source=None,
input_system_name=None,
log='run',
verbose=True,
email='*****@*****.**',
mailcmd='mailx -s'):
# number of nodes
self.np = np
# material name
self.material = material
# number of left layers
self.N = N
# number of right layers
self.M = M
# number of charge carriers in the left system
self.ni = ni
# number of charge carriers in the right system
self.ncr = ncr
# workfunction difference between left and right system
self.dW = dW
# initial input folder
self.initial_input = initial_input
# search automatically for suitable input
self.inputFlag = inputFlag
# add isolated delta values automatically
self.isoDeltaFlag = isoDeltaFlag
# update databases after succesfful runs automatically
self.updatedbFlag = updatedbFlag
# additional parameter (like max2, wr1, etc.)
# user defined parameter (if not defined add nothing)
if iteration_parameter != None:
self.iteration_parameter = iteration_parameter
else:
self.iteration_parameter = ''
# function which gives the default iteration parameter depending on the material
# (only relevant for automatic isodelta runs)
if get_default_iteration_parameter != None:
self.get_default_iteration_parameter = get_default_iteration_parameter
else:
self.get_default_iteration_parameter = database.get_iteration_parameter
# check database before a run, if it exists don't run again
self.check_database = check_database
# source for searching suitable input ('local', 'remote' or None(=both))
self.source = source
# alternative system name which can serve as an input (only if source!=local)
self.input_system_name = input_system_name
# logfile name
self.log = log
# email address
self.email = email
# send intermediate notifications
self.verbose = verbose
# email command
self.mailcmd = mailcmd
# keep an instance of the system parameter class for later use
self.sp = system_parameter.system_parameter()
# keep an instance of bulk database for later use
self.bdb = database.bulk_database()
self.bdb.download()
# keep an instance of isolated database for later use
self.idb = database.isolated_database()
self.idb.download()
# keep an instance of heterostructure database for later use
self.hdb = database.heterostructure_database()
self.hdb.download()
# get material class
self.material_class = self.sp.get_system_by_name(
self.material).material_class
# get mpicmd
self.mpicmd = get_worker().mpicmd
# get name which defines the system
self.name = None
if self.material_class == 'bulk':
self.name = self.bdb.get_output(self.material, self.ni)
elif self.material_class == 'isolated':
self.name = self.idb.get_output(self.material, self.N, self.ni)
else:
self.name = self.hdb.get_output(self.material, self.N, self.M,
self.ni, self.ncr, self.dW)
# set top output folder to current working directory by default
if output == None:
if self.material_class == 'bulk':
self.output = self.bdb.get_output(self.material, self.ni)
elif self.material_class == 'isolated':
self.output = self.idb.get_output(self.material, self.N,
self.ni)
else:
self.output = self.hdb.get_output(self.material, self.N,
self.M, self.ni, self.ncr,
self.dW)
else:
self.output = output
# set top input search folder to output folder by default
if input == None:
self.input = self.output
else:
self.input = input
# host
self.host = database.get_host()
def __init__(self, np, material, N=5, M=None, ni=0.01, ncr=None, dW=None, output=None, input=None, initial_input=None, inputFlag=True, isoDeltaFlag=True, updatedbFlag=True, iteration_parameter=None, get_default_iteration_parameter=None, check_database=False, source=None, input_system_name=None, log='run', verbose=True, email='*****@*****.**', mailcmd='mailx -s'):
# number of nodes
self.np=np
# material name
self.material=material
# number of left layers
self.N=N
# number of right layers
self.M=M
# number of charge carriers in the left system
self.ni=ni
# number of charge carriers in the right system
self.ncr=ncr
# workfunction difference between left and right system
self.dW=dW
# initial input folder
self.initial_input=initial_input
# search automatically for suitable input
self.inputFlag=inputFlag
# add isolated delta values automatically
self.isoDeltaFlag=isoDeltaFlag
# update databases after succesfful runs automatically
self.updatedbFlag=updatedbFlag
# additional parameter (like max2, wr1, etc.)
# user defined parameter (if not defined add nothing)
if iteration_parameter!=None:
self.iteration_parameter=iteration_parameter
else:
self.iteration_parameter=''
# function which gives the default iteration parameter depending on the material
# (only relevant for automatic isodelta runs)
if get_default_iteration_parameter!=None:
self.get_default_iteration_parameter=get_default_iteration_parameter
else:
self.get_default_iteration_parameter=database.get_iteration_parameter
# check database before a run, if it exists don't run again
self.check_database=check_database
# source for searching suitable input ('local', 'remote' or None(=both))
self.source=source
# alternative system name which can serve as an input (only if source!=local)
self.input_system_name=input_system_name
# logfile name
self.log=log
# email address
self.email=email
# send intermediate notifications
self.verbose=verbose
# email command
self.mailcmd=mailcmd
# keep an instance of the system parameter class for later use
self.sp=system_parameter.system_parameter()
# keep an instance of bulk database for later use
self.bdb=database.bulk_database()
self.bdb.download()
# keep an instance of isolated database for later use
self.idb=database.isolated_database()
self.idb.download()
# keep an instance of heterostructure database for later use
self.hdb=database.heterostructure_database()
self.hdb.download()
# get material class
self.material_class=self.sp.get_system_by_name(self.material).material_class
# get mpicmd
self.mpicmd=get_worker().mpicmd
# get name which defines the system
self.name=None
if self.material_class=='bulk':
self.name=self.bdb.get_output(self.material, self.ni)
elif self.material_class=='isolated':
self.name=self.idb.get_output(self.material, self.N, self.ni)
else:
self.name=self.hdb.get_output(self.material, self.N, self.M, self.ni, self.ncr, self.dW)
# set top output folder to current working directory by default
if output==None:
if self.material_class=='bulk':
self.output=self.bdb.get_output(self.material, self.ni)
elif self.material_class=='isolated':
self.output=self.idb.get_output(self.material, self.N, self.ni)
else:
self.output=self.hdb.get_output(self.material, self.N, self.M, self.ni, self.ncr, self.dW)
else:
self.output=output
# set top input search folder to output folder by default
if input==None:
self.input=self.output
else:
self.input=input
# host
self.host=database.get_host()