コード例 #1
0
        dirs = []
        dirsfull = []
        for dir in dirs1:
            if structi+'_' in dir:
                dirs.append(dir)
                dirsfull.append(maindir+dir)
        print dirs
        if structi ==  structselect[0]:
            [mmax, ibest] = getibest(dirs)
            print 'energy of structure 1, multiplier %i, index %i used as ebest' % (mmax, ibest)  
        
        #ibest = 17 ###################TEMP  ONLY !!!!!!!!!!!!!!!!!!!!!
        writeEnergiesOszicar(dirsfull) 
        writefermi(dirsfull) #skip so don't have to read it every time
        writedirnames(dirsfull)
        writeNkIBZ(dirsfull)
        #writeNk(dirsfull)
        writeElConverge(dirsfull)
        writeElSteps(dirsfull)
        writeCPUtime(dirsfull)
        parts = enerparts(dirsfull)
        dets = getdata(dirsfull,'detL') #supercell volume in terms of unit cell volume
        dets = [float(dets[i]) for i in range(len(dets))]
        NkfullBZ = getdata(dirsfull,'detM') #Nk without symmetry reduction
        lattypes = getdata(dirsfull,'lattype')
        ms = array(getms(dirsfull),dtype = int)
        
        filesstructselect = sorted([f for f in os.listdir(os.getcwd())])

        #os.chdir(mainDir)
        
コード例 #2
0
#maindir = '/fslhome/bch/cluster_expansion/alir/AFLOWDATAf1_50e/AlIr/'
#maindir = '/fslhome/bch/cluster_expansion/alir/AFLOWDATAf1_50e/AlIr34-50/'

testfile = 'POSCAR'

#reallatt = zeros((3,3))
os.chdir(maindir)
dirs = sorted([d for d in os.listdir(os.getcwd()) if os.path.isdir(d)])
#file1 = open('varypf.csv','a')
#file1.write('Structure,Lattice,amax/amin,pfB,pf_orth,pf_orth2fcc,pf_maxpf, pf_pf2fcc, pfmax, meshtype' + ',' \
#             + 'Improvement,fcc compatibility,Nmesh,TargetNmesh,Nmesh/Target,cbest' + '\n')
#for i,directory in enumerate(dirs):
print dirs
writeEnergiesOszicar(dirs)
writedirnames(dirs)
writeNkIBZ(dirs)
writeNk(dirs)
writeElConverge(dirs)
writeElSteps(dirs)
writeCPUtime(dirs)
parts = enerparts(dirs)
#print'parts'; print parts
#find deviation from average for each part
means = mean(parts, axis=0)
#print'means';print means
deviations = abs(parts - means) + 1e-16  #last term to handle zero entries
#print'deviations';print deviations

try:
    file2 = open('lattype', 'r')
    lattype = file2.read()
コード例 #3
0
errsList = [[]]*nplots
nsList = [[]]*nplots
            
for iplot,path in enumerate(paths):
    titles.append(path.split('/')[-3][0].upper()+path.split('/')[-3][1].lower())
    for maindir in [path + 'structs.cubmesh/']:
        os.chdir(maindir)
        dirs = sorted([d for d in os.listdir(os.getcwd()) if os.path.isdir(d)])
        print dirs
        if 'structselect' in dirs: dirs.remove('structselect')
        [mmax, ibest] = getibest(dirs)
        print 'energy of structure 1, multiplier %i, index %i used as ebest' % (mmax, ibest)
        writeEnergiesOszicar(dirs) 
#        writefermi(dirs) #skip if don't want to read it every time
        writedirnames(dirs)
        writeNkIBZ(dirs)
        #writeNk(dirs)
        writeElConverge(dirs)
        writeElSteps(dirs)
        writeCPUtime(dirs)
        parts = enerparts(dirs)
        dets = getdata(dirs,'detL') #supercell volume in terms of unit cell volume
        dets = [float(dets[i]) for i in range(len(dets))]
        NkfullBZ = getdata(dirs,'detM') #Nk without symmetry reduction
        lattypes = getdata(dirs,'lattype')
        ms = array(getms(dirs),dtype = int)
        ################# summary #################
        outfile = open('vary_n.csv','w')
        outfile.write('Struct_m,n_mesh,energy,efermi,Natoms,energy/atom,energy err,fermi err,el converged,el steps,NIBZ,cputime(min\n')
        #os.chdir(mainDir)
        file = open(maindir+'names','r')