def run_bulk(self, t, special_input=None):
# run name
runname="%s, ni=%f, T=%f" % (self.material, self.ni, t)
self.write_log("##############################################\n")
self.write_log("### euorun: %s\n" % runname)
self.write_log("##############################################\n")
# run command
runcmd=self.mpicmd + " -np %i " % self.np
runcmd+=self.sp.get_runcmd_bulk(self.material, self.ni, t)
# add additional parameter
runcmd+=self.iteration_parameter
# add output
runoutput=self.output + self.idb.get_temp_output(t)
runcmd+=" -o %s/" % runoutput
runexists=self.run_exists(runcmd, runoutput, check_database=self.check_database)
if not runexists:
# add special input folder
if special_input!=None:
runcmd+=" -i %s" % (special_input)
# search self.input folder for suitable input folders and add it
else:
if self.inputFlag:
runcmd=database.add_input(runcmd, download_path=self.output+"/download/", path=self.input, source=self.source, input_system_name=self.input_system_name)
# run job
j=job.job(runname, self.log, self.email, [runcmd], logappend=True, verbose=self.verbose, mailcmd=self.mailcmd)
j.run()
# update database
if self.updatedbFlag and not runexists:
self.write_log("* Update bulk database\n")
updatecmd="bulk_remote.py %s" % runoutput
#subprocess.call(updatecmd, shell=True)
j=job.job("update remote bulk database", self.log, self.email, [updatecmd], logappend=True, verbose=False, mailcmd=self.mailcmd)
j.run()
self.write_log("\n")
def run_isolated(self, t, special_input=None):
# run name
runname = "%s, N=%i, ni=%f, T=%f" % (self.material, self.N, self.ni, t)
self.write_log("##############################################\n")
self.write_log("### euorun: %s\n" % runname)
self.write_log("##############################################\n")
# run command
runcmd = self.mpicmd + " -np %i " % self.np
runcmd += self.sp.get_runcmd_isolated(self.material, self.N, self.ni,
t)
# add additional parameter
runcmd += self.iteration_parameter
# add output
runoutput = self.output + self.idb.get_temp_output(t)
runcmd += " -o %s/" % runoutput
# check if run exists before downloading possible input
runexists = self.run_exists(runcmd,
runoutput,
check_database=self.check_database)
# run job
if not runexists:
# add special input folder
if special_input != None:
runcmd += " -i %s" % (special_input)
# search self.input folder for suitable input folders and add it
else:
if self.inputFlag:
runcmd = database.add_input(
runcmd,
download_path=self.output + "/download/",
path=self.input,
source=self.source,
input_system_name=self.input_system_name)
j = job.job(runname,
self.log,
self.email, [runcmd],
logappend=True,
verbose=self.verbose,
mailcmd=self.mailcmd)
j.run()
# update database
if self.updatedbFlag and not runexists:
self.write_log("* Update isolated database\n")
updatecmd = "isolated_remote.py %s" % runoutput
#subprocess.call(updatecmd, shell=True)
j = job.job("update remote isolated database",
self.log,
self.email, [updatecmd],
logappend=True,
verbose=False,
mailcmd=self.mailcmd)
j.run()
self.write_log("\n")
def run_hetero(self, t, special_input=None):
# run name
runname = "%s, N=%i, M=%i, ni=%f, ncr=%f, dW=%f, T=%f" % (
self.material, self.N, self.M, self.ni, self.ncr, self.dW, t)
self.write_log("##############################################\n")
self.write_log("### euorun: %s\n" % runname)
self.write_log("##############################################\n")
# run command
runcmd = self.mpicmd + " -np %i " % self.np
runcmd += self.sp.get_runcmd_hetero(self.material, self.N, self.M,
self.ni, self.ncr, self.dW, t)
# add additional parameter
runcmd += self.iteration_parameter
# add output
runoutput = self.output + self.hdb.get_temp_output(t)
runcmd += " -o %s/" % runoutput
#print "check", runcmd
# check if run not already exist
runexists = self.run_exists(runcmd,
runoutput,
check_database=self.check_database)
if not runexists:
# add special input folder
if special_input != None:
runcmd += " -i %s" % (special_input)
# search self.input folder and/or remote database for suitable input folders and add it
else:
if self.inputFlag:
runcmd = database.add_input(
runcmd,
download_path=self.output + "/download/",
path=self.input,
source=self.source,
input_system_name=self.input_system_name)
if self.isoDeltaFlag:
######################################################################################
####### add energy shift values for the isolated system constituents #################
######################################################################################
# check is values of energy shifts in the isolated system already exist
#print "check isodeltas:", database.get_isodelta_info(runcmd)
self.write_log(
"* Check isolated deltas: %s, %s, %s, %s, %s, %s, %s, %s\n"
% (database.get_isodelta_info(runcmd)[:-1]))
(exists_left, material_left, N_left, nc_left, exists_right,
material_right, N_right, nc_right,
temp) = database.get_isodelta_info(runcmd)
# if not start isolated runs
if not exists_left or not exists_right:
if not exists_left:
# get name
runname_left = "%s, N=%i, ni=%f, T=%f" % (
material_left, N_left, nc_left, t)
self.write_log("* Isolated run necessary: %s\n" %
runname_left)
# get run command
runcmd_left = self.mpicmd + " -np %i " % self.np
runcmd_left += self.sp.get_runcmd_isolated(
material_left, N_left, nc_left, t)
# add default additional parameter for iteration
runcmd_left += self.get_default_iteration_parameter(
material_left)
# add output
output_left = self.idb.get_output(
material_left, N_left, nc_left)
runoutput_left = output_left + self.idb.get_temp_output(
t)
runcmd_left += " -o " + runoutput_left
# run left system
if not self.run_exists(runcmd_left, runoutput_left):
# add input if existent
runcmd_left = database.add_input(
runcmd_left,
download_path=output_left + "/download/",
path=output_left,
source=self.source)
j = job.job(runname_left,
self.log,
self.email, [runcmd_left],
logappend=True,
verbose=self.verbose,
mailcmd=self.mailcmd)
j.run()
# update database
self.write_log("* Update isolated database\n")
#print "update isolated db"
updatecmd_left = "isolated_remote.py %s" % output_left
#subprocess.call(updatecmd_left, shell=True)
j = job.job("update remote isolated database",
self.log,
self.email, [updatecmd_left],
logappend=True,
verbose=False,
mailcmd=self.mailcmd)
j.run()
if not exists_right:
# get name
runname_right = "%s, N=%i, ni=%f, T=%f" % (
material_right, N_right, nc_right, t)
self.write_log("* Isolated run necessary: %s\n" %
runname_right)
# get run command
runcmd_right = self.mpicmd + " -np %i " % self.np
runcmd_right += self.sp.get_runcmd_isolated(
material_right, N_right, nc_right, t)
# add default additional parameter for iteration
runcmd_right += self.get_default_iteration_parameter(
material_right)
# add output
output_right = self.idb.get_output(
material_right, N_right, nc_right)
runoutput_right = output_right + self.idb.get_temp_output(
t)
runcmd_right += " -o " + runoutput_right
# run right system
if not self.run_exists(runcmd_right, runoutput_right):
# add input if existent
runcmd_right = database.add_input(
runcmd_right,
download_path=output_right + "/download/",
path=output_right,
source=self.source)
j = job.job(runname_right,
self.log,
self.email, [runcmd_right],
logappend=True,
verbose=self.verbose,
mailcmd=self.mailcmd)
j.run()
# update database
#print "update isolated db"
self.write_log("* Update isolated database\n")
updatecmd_right = "isolated_remote.py %s" % output_right
#subprocess.call(updatecmd_right, shell=True)
j = job.job("update remote isolated database",
self.log,
self.email, [updatecmd_right],
logappend=True,
verbose=False,
mailcmd=self.mailcmd)
j.run()
# add isodeltas
runcmd = database.add_isodeltas(runcmd)
# run heterostructure job
#print "run", runcmd
j = job.job(runname,
self.log,
self.email, [runcmd],
logappend=True,
verbose=self.verbose,
mailcmd=self.mailcmd)
j.run()
# update database
if self.updatedbFlag and not runexists:
self.write_log("* Update heterostructure database\n")
#print "update heterostructure db"
updatecmd = "heterostructure_remote.py %s" % runoutput
#subprocess.call(updatecmd, shell=True)
j = job.job("update remote heterostructure database",
self.log,
self.email, [updatecmd],
logappend=True,
verbose=False,
mailcmd=self.mailcmd)
j.run()
self.write_log("\n")
def run_hetero(self, t, special_input=None):
# run name
runname="%s, N=%i, M=%i, ni=%f, ncr=%f, dW=%f, T=%f" % (self.material, self.N, self.M, self.ni, self.ncr, self.dW, t)
self.write_log("##############################################\n")
self.write_log("### euorun: %s\n" % runname)
self.write_log("##############################################\n")
# run command
runcmd=self.mpicmd + " -np %i " % self.np
runcmd+=self.sp.get_runcmd_hetero(self.material, self.N, self.M, self.ni, self.ncr, self.dW, t)
# add additional parameter
runcmd+=self.iteration_parameter
# add output
runoutput=self.output + self.hdb.get_temp_output(t)
runcmd+=" -o %s/" % runoutput
#print "check", runcmd
# check if run not already exist
runexists=self.run_exists(runcmd, runoutput, check_database=self.check_database)
if not runexists:
# add special input folder
if special_input!=None:
runcmd+=" -i %s" % (special_input)
# search self.input folder and/or remote database for suitable input folders and add it
else:
if self.inputFlag:
runcmd=database.add_input(runcmd, download_path=self.output+"/download/", path=self.input, source=self.source, input_system_name=self.input_system_name)
if self.isoDeltaFlag:
######################################################################################
####### add energy shift values for the isolated system constituents #################
######################################################################################
# check is values of energy shifts in the isolated system already exist
#print "check isodeltas:", database.get_isodelta_info(runcmd)
self.write_log("* Check isolated deltas: %s, %s, %s, %s, %s, %s, %s, %s\n" % (database.get_isodelta_info(runcmd)[:-1]))
(exists_left, material_left, N_left, nc_left, exists_right, material_right, N_right, nc_right, temp)=database.get_isodelta_info(runcmd)
# if not start isolated runs
if not exists_left or not exists_right:
if not exists_left:
# get name
runname_left="%s, N=%i, ni=%f, T=%f" % (material_left, N_left, nc_left, t)
self.write_log("* Isolated run necessary: %s\n" % runname_left)
# get run command
runcmd_left=self.mpicmd + " -np %i " % self.np
runcmd_left+=self.sp.get_runcmd_isolated(material_left, N_left, nc_left, t)
# add default additional parameter for iteration
runcmd_left+=self.get_default_iteration_parameter(material_left)
# add output
output_left=self.idb.get_output(material_left, N_left, nc_left)
runoutput_left=output_left + self.idb.get_temp_output(t)
runcmd_left+=" -o " + runoutput_left
# run left system
if not self.run_exists(runcmd_left, runoutput_left):
# add input if existent
runcmd_left=database.add_input(runcmd_left, download_path=output_left+"/download/", path=output_left, source=self.source)
j=job.job(runname_left, self.log, self.email, [runcmd_left], logappend=True, verbose=self.verbose, mailcmd=self.mailcmd)
j.run()
# update database
self.write_log("* Update isolated database\n")
#print "update isolated db"
updatecmd_left="isolated_remote.py %s" % output_left
#subprocess.call(updatecmd_left, shell=True)
j=job.job("update remote isolated database" , self.log, self.email, [updatecmd_left], logappend=True, verbose=False, mailcmd=self.mailcmd)
j.run()
if not exists_right:
# get name
runname_right="%s, N=%i, ni=%f, T=%f" % (material_right, N_right, nc_right, t)
self.write_log("* Isolated run necessary: %s\n" % runname_right)
# get run command
runcmd_right=self.mpicmd + " -np %i " % self.np
runcmd_right+=self.sp.get_runcmd_isolated(material_right, N_right, nc_right, t)
# add default additional parameter for iteration
runcmd_right+=self.get_default_iteration_parameter(material_right)
# add output
output_right=self.idb.get_output(material_right, N_right, nc_right)
runoutput_right=output_right + self.idb.get_temp_output(t)
runcmd_right+=" -o " + runoutput_right
# run right system
if not self.run_exists(runcmd_right, runoutput_right):
# add input if existent
runcmd_right=database.add_input(runcmd_right, download_path=output_right+"/download/", path=output_right, source=self.source)
j=job.job(runname_right, self.log, self.email, [runcmd_right], logappend=True, verbose=self.verbose, mailcmd=self.mailcmd)
j.run()
# update database
#print "update isolated db"
self.write_log("* Update isolated database\n")
updatecmd_right="isolated_remote.py %s" % output_right
#subprocess.call(updatecmd_right, shell=True)
j=job.job("update remote isolated database" , self.log, self.email, [updatecmd_right], logappend=True, verbose=False, mailcmd=self.mailcmd)
j.run()
# add isodeltas
runcmd=database.add_isodeltas(runcmd)
# run heterostructure job
#print "run", runcmd
j=job.job(runname, self.log, self.email, [runcmd], logappend=True, verbose=self.verbose, mailcmd=self.mailcmd)
j.run()
# update database
if self.updatedbFlag and not runexists:
self.write_log("* Update heterostructure database\n")
#print "update heterostructure db"
updatecmd="heterostructure_remote.py %s" % runoutput
#subprocess.call(updatecmd, shell=True)
j=job.job("update remote heterostructure database", self.log, self.email, [updatecmd], logappend=True, verbose=False, mailcmd=self.mailcmd)
j.run()
self.write_log("\n")
