manager = JobManager.JobManager(atomList)
manager.runLowJobs(toCalculate)
manager.runNormalJobs(toCalculate)
manager.runDOSJobs(toCalculate)
# Create structures.in and structures.holdout files for each atom.
uncleFileMaker = MakeUncleFiles.MakeUncleFiles(atomList)
uncleFileMaker.makeUncleFiles()
# Get all the structs that have been through VASP calculations for each atom. These
# should be sorted by formation energy during the work done by makeUncleFiles()
[vaspStructs, failedStructs] = uncleFileMaker.getStructureList()
structuresInLengths = uncleFileMaker.getStructuresInLengths()
# Perform a fit to the VASP data in structures.in for each atom.
fitter = Fitter.Fitter(atomList, fitStructs, fitSubsets, structuresInLengths, uncleOutput)
fitter.makeFitDirectories()
fitter.fitVASPData(iteration)
# Perform a ground state search on the fit for each atom.
gss = GSS.GSS(atomList, volRange, plotTitle, xlabel, ylabel, uncleOutput)
gss.makeGSSDirectories()
gss.performGroundStateSearch(iteration)
gss.makePlots(iteration)
gssStructs = gss.getAllGSSStructures(iteration, failedStructs)
# Check the lowest 100 hundred structs from VASP against the lowest 100 structs from UNCLE
# for each atom. If they match, then that atom has converged and we remove it from the
# lists.
removeAtoms = []
removeGss = []
'BulkGravToZZToZlepZinv_narrow_3500' : [200,400,4000],
'BulkGravToZZToZlepZinv_narrow_4000' : [200,400,4500],
'BulkGravToZZToZlepZinv_narrow_4500' : [200,400,5000],
}
fin = ROOT.TFile('study_mt.root')
fout = ROOT.TFile("fit_mt.root", 'recreate')
c1 = ROOT.TCanvas("c1","c1")
c1.SetBottomMargin(0.15)
c1.SetLeftMargin(0.15)
c1.Print("fit_mt.ps[")
# initialize fitter
fitter = Fitter(poi = ['x'])
h1 = []
h2 = []
h3 = []
h4 = []
lg = []
frame = []
func1 = []
func2 = []
func3 = []
func4 = []
data1 = []
data2 = []
data3 = []
data4 = []
