timings.append(calc.timer.get_timings()) norbs.append(calc.el.get_nr_orbitals()) calc.__del__() order = argsort(norbs) norbs = sort(norbs) timings2 = [] for i in order: timings2.append(timings[i]) times = {} maxtime = 0.0 for key in timings2[0]: times[key] = array([ts[key] for ts in timings2]) maxtime = max(maxtime, times[key].max()) s = 0.1 for key in timings[0]: s += 0.1 if times[key].max() < 0.05 * maxtime: continue pl.plot(norbs, times[key], label=key, lw=s) atoms = Atoms(atoms) pl.title('Timings up to %s with %s' % (atoms.get_name(), sccs)) pl.xlabel('Number of orbitals') pl.ylabel('Time (s)') pl.legend(loc='upper left') pl.savefig('size_timing_%s.png' % sccs) #pl.plot() #pl.show() pl.clf()
timings.append( calc.timer.get_timings() ) norbs.append( calc.el.get_nr_orbitals() ) calc.__del__() order=argsort(norbs) norbs=sort(norbs) timings2=[] for i in order: timings2.append(timings[i]) times={} maxtime=0.0 for key in timings2[0]: times[key]=array([ts[key] for ts in timings2]) maxtime=max(maxtime,times[key].max()) s=0.1 for key in timings[0]: s+=0.1 if times[key].max()<0.05*maxtime: continue pl.plot(norbs,times[key],label=key,lw=s) atoms=Atoms(atoms) pl.title('Timings up to %s with %s' %(atoms.get_name(),sccs) ) pl.xlabel('Number of orbitals') pl.ylabel('Time (s)') pl.legend(loc='upper left') pl.savefig('size_timing_%s.png' %sccs) #pl.plot() #pl.show() pl.clf()