def sweep(runspath,resultspath,inputtemplatepath,sweepdicarr):
sweeplog = open(resultspath+"/sweep.log","w+")
sweeplog.write("runspath "+runspath+"\n")
sweeplog.write("resultspath "+resultspath+"\n")
sweeplog.write("inputtemplatepath "+inputtemplatepath+"\n")
rundirlog = open(resultspath+"/rundir.log","w+")
inputtree = etree.parse(inputtemplatepath)
for irun, sweepdic in enumerate(sweepdicarr):
time.sleep(0.1)
runpath, rundir = tstamp_folder.tstamp_folder(runspath)
os.chdir(runpath)
sweeplog.write("\n"+"runpath "+runpath+"\n")
rundirlog.write(runpath+"\n")
inputdscr="Input file generated by sweep.py script\n"
inputdscr=inputdscr+"input.xml template in: %s\n"%(inputtemplatepath)
inputdscr=inputdscr+"results path is: %s\n"%(resultspath)
for xpath,value in sweepdic.items():
sweeplog.write("\t"+"sweepvar "+xpath+"\n")
sweeplog.write("\t"+"value "+str(value)+"\n")
inputdscr=inputdscr+"sweeping variable: "+xpath+"\n"
inputdscr=inputdscr+"value: "+str(value)+"\n"
setinputxml.setByXpath(inputtree,xpath,str(value))
setinputxml.setByXpath(inputtree,"/input/keywords",inputdscr)
inputtree.write(runpath+"/input.xml",pretty_print="true")
sweeplog.close()
rundirlog.close()
inputtree.write("input.xml", pretty_print="true")
os.system(runcommand)
while not os.path.exists("info.xml"):
time.sleep(1)
time.sleep(5)
return -queryinfoxml.getLastTotalEnergy()
runpath, resultspath, inputtemplatepath, runcommandstring, ftolerance, xtolerance, itmax, vararr = read_optimize_input()
print "runpath: ", runpath
print "resultspath: ", resultspath
print "inputtemplatepath: ", inputtemplatepath
print "runcommand: ", runcommandstring
print "ftolerance: ", ftolerance
print "xtolerance: ", xtolerance
print "itmax: ", itmax
for var in vararr:
print "+ xpath: " + var[0]
print " -guess: " + str(var[1])
print " -scale: " + str(var[2])
runpath, sstamp = tstamp_folder.tstamp_folder(runpath)
optimize(
runpath, resultspath, inputtemplatepath, vararr, runcommandstring, ftolerance=1.0e-2, xtolerance=1.0e-2, itmax=500
)
