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 = []