print dirs writeEnergiesOszicar(dirs) writedirnames(dirs) writeNkIBZ(dirs) writeNk(dirs) writeElConverge(dirs) writeElSteps(dirs) writeCPUtime(dirs) parts = enerparts(dirs) print 'Plotting DOS' for d in dirs: path = maindir + d +'/' try: vasputil_dosplot([], ["DOSCAR"], path) #options, args, dir plt.close() except: print 'Fail:'+ path os.chdir(maindir) #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(); file2.close() except:
orthdef, icy, isinteger, areEqual, isreal, isindependent, trimSmall, cosvecs, \ load_ctypes_3x3_double, unload_ctypes_3x3_double, unload_ctypes_3x3xN_double, \ getGroup, checksymmetry, nonDegen, MT2mesh, matchDirection, symmetryError,\ latticeType, packingFraction, mink_reduce, lattvec_u,arenormal,\ unique_anorms, intsymops, create_poscar, searchsphere from numpy import array, arccos, dot, cross, pi, floor, sum, sqrt, exp, log, asarray from numpy import transpose,rint,inner,multiply,size,argmin,argmax,nonzero,float64, identity from numpy import ceil,real,unravel_index, outer, fmod, amin, amax from scipy.optimize import minimize from copy import copy,deepcopy fprec=float64 from numpy import zeros #use arrays, not "matrix" class #from numpy.matlib import zeros, matrix #creates np.matrix rather than array, but limited to 2-D!!!! uses *, but array uses matrixmultiply from numpy.linalg import norm, det, inv, eig from numpy.random import randint,random from itertools import combinations from pylab import frange #from ceScriptTools import runningJobs from pylab import * sys.path.append('/bluehome2/bch/pythonscripts/cluster_expansion/analysis_scripts/plotting/') from plotTools import plotxy,vasputil_dosplot maindir = '/fslhome/bch/trash/' os.chdir(maindir) for file in ['8x8_DOSCAR_Struct_105', '16x16_DOSCAR_Struct_105','32x32_DOSCAR_Struct_105']: vasputil_dosplot([], [file], maindir) #options, args, dir os.system('mv dos.png %s.png' % file) print 'done'