os.chdir(tempdir) #put lists for each structure in here, writing over them as we go
os.system('rm *')
for structi in structselect:
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())])
#maindir = '/fslhome/bch/cluster_expansion/alir/AFLOWDATAf1_50e/f3varyN/0.6802/'
title_detail = ''
#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:
'/fslhome/bch/cluster_expansion/structure_noise/ptpt/equivk_accurate/']
nplots = len(paths)
titles = []
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')
