mlatom 2.0.0__py3-none-any.whl

MLatom/MLtasks.py

@@ -0,0 +1,767 @@
+#!/usr/bin/env python3
+'''
+  !---------------------------------------------------------------------------! 
+  ! MLtasks: Machine learning tasks of MLatom                                 ! 
+  ! Implementations by: Pavlo O. Dral and Fuchun Ge                           ! 
+  !---------------------------------------------------------------------------! 
+'''
+
+from ML_NEA import CrossSection_calc
+import os, sys, subprocess, time, shutil, re, copy, json
+import numpy as np
+import stopper
+import interface_MLatomF
+import ML_NEA
+from io                   import StringIO
+from contextlib           import redirect_stdout
+from math                 import inf, log
+from interfaces.sGDML     import interface_sGDML
+from interfaces.PhysNet   import interface_PhysNet
+from interfaces.GAP       import interface_GAP
+from interfaces.DeePMDkit import interface_DeePMDkit
+from interfaces.TorchANI  import interface_TorchANI
+
+from args_class import ArgsBase
+
+class MLtasksCls(object):
+    dataSampled = False
+    dataSplited = False
+    subdatasets = []
+    default_MLprog={
+                'kreg': 'mlatomf',
+                'gap-soap': 'gap',
+                'sgdml': 'sgdml',
+                'gdml':'sgdml',
+                'dpmd': 'deepmd-kit',
+                'deeppot-se': 'deepmd-kit',
+                'physnet': 'physnet',
+                'ani': 'torchani',
+                'ani-aev':'torchani'
+            }
+    mlatom_alias=['mlatomf','mlatom']
+    gap_alias=[ 'gap', 'gap_fit', 'gapfit']
+    sgdml_alias=['sgdml']
+    deepmd_alias=['dp','deepmd','deepmd-kit']
+    physnet_alias=['physnet']
+    ani_alias=['torchani','ani']
+    KMs = mlatom_alias+gap_alias+sgdml_alias
+    model_needs_subvalid = deepmd_alias+ani_alias+physnet_alias+sgdml_alias
+    index_prefix = ''
+    def __init__(self, argsMLtasks = sys.argv[1:]):
+        global args
+        args = Args()
+        args.parse(argsMLtasks)
+
+        if args.deltaLearn:
+            self.deltaLearn()
+        elif args.selfCorrect:
+            self.selfCorrect()
+        elif args.learningCurve:
+            self.learningCurve()
+        elif args.crossSection:
+            CrossSection_args=copy.deepcopy(args.args2pass)
+            deadlist=[]
+            for arg in CrossSection_args:
+                flagmatch = re.search('(^nthreads)|(^hyperopt)|(^setname=)|(^learningcurve$)|(^lcntrains)|(^lcnrepeats)|(^mlmodeltype)|(^mlprog)|(^deltalearn)|(^yb=)|(^yt=)|(^yestt=)|(^nlayers=)|(^selfcorrect)', arg.lower(), flags=re.UNICODE | re.MULTILINE | re.DOTALL | re.IGNORECASE)
+                if flagmatch:
+                    deadlist.append(arg)
+            for i in deadlist: CrossSection_args.remove(i)
+            print(CrossSection_args)
+            ML_NEA.parse_api(CrossSection_args)
+        else:
+            self.chooseMLop(args.args2pass)
+    
+    @classmethod
+    def deltaLearn(cls):
+        locargs = args.args2pass
+        yb = [float(line) for line in open(args.Yb, 'r')]
+        if args.createMLmodel or args.estAccMLmodel:
+            ydatname = '%s-%s.dat' % (fnamewoExt(args.Yt), fnamewoExt(args.Yb))
+            locargs = addReplaceArg('Yfile', 'Yfile=%s' % ydatname, locargs)
+            yt = [float(line) for line in open(args.Yt, 'r')]
+            with open(ydatname, 'w') as fcorr:
+                    for ii in range(len(yb)):
+                        fcorr.writelines('%25.13f\n' % (yt[ii] - yb[ii]))
+            cls.chooseMLop(locargs)
+        elif args.useMLmodel:
+            cls.chooseMLop(locargs)
+        
+        if argexist('YestFile=', locargs):
+            corr = [float(line) for line in open(args.YestFile, 'r')]
+            with open(args.YestT, 'w') as fyestt:
+                    for ii in range(len(yb)):
+                        fyestt.writelines('%25.13f\n' % (yb[ii] + corr[ii]))
+
+    @classmethod
+    def selfCorrect(cls):
+        locargs = args.args2pass
+        yfilename = ''
+        if args.createMLmodel or args.estAccMLmodel:
+            if args.createMLmodel:
+                MLtaskPos = [arg.lower() for arg in locargs].index('createmlmodel')
+            else:
+                MLtaskPos = [arg.lower() for arg in locargs].index('estaccmlmodel')
+            locargslower = [arg.lower() for arg in locargs]
+            if ('sampling=structure-based' in locargslower or
+                'sampling=farthest-point'  in locargslower or
+                'sampling=random'          in locargslower):
+                print('\n Running sampling\n')
+                sys.stdout.flush()
+                interface_MLatomF.ifMLatomCls.run(['sample',
+                                 'iTrainOut=itrain.dat',
+                                 'iTestOut=itest.dat',
+                                 'iSubtrainOut=isubtrain.dat',
+                                 'iValidateOut=ivalidate.dat']
+                                + locargs[:MLtaskPos] + locargs[MLtaskPos+1:])
+            for arg in locargs:
+                if 'yfile=' in arg.lower():
+                    locargs.remove(arg)
+                    yfilename = arg[len('yfile='):]
+        for nlayer in range(1,args.nlayers+1):
+            print('\n Starting calculations for layer %d\n' % nlayer)
+            sys.stdout.flush()
+            if args.createMLmodel or args.estAccMLmodel:
+                if nlayer == 1:
+                    ydatname = yfilename
+                else:
+                    ydatname = 'deltaRef-%s_layer%d.dat' % (fnamewoExt(yfilename), (nlayer - 1))
+                    yrefs    = [float(line) for line in open(yfilename, 'r')]
+                    ylayerm1 = [float(line) for line in open('ylayer%d.dat' % (nlayer - 1), 'r')]
+                    with open(ydatname, 'w') as fydat:
+                        for ii in range(len(ylayerm1)):
+                            fydat.writelines('%25.13f\n' % (yrefs[ii] - ylayerm1[ii]))
+                for arg in locargs:
+                    if ('sampling=structure-based' == arg.lower() or
+                        'sampling=farthest-point'  == arg.lower() or
+                        'sampling=random'          == arg.lower()):
+                        locargs.remove(arg)
+                        locargs += ['sampling=user-defined',
+                                    'iTrainIn=itrain.dat',
+                                    'iTestIn=itest.dat',
+                                    'iSubtrainIn=isubtrain.dat',
+                                    'iValidateIn=ivalidate.dat']
+                if args.createMLmodel:
+                    locargs += ['MLmodelOut=mlmodlayer%d.unf' % nlayer]
+                locargs = addReplaceArg('Yfile', 'Yfile=%s' % ydatname, locargs)
+                cls.chooseMLop(['YestFile=yest%d.dat' % nlayer] + locargs)
+            elif args.useMLmodel:
+                if nlayer > 1:
+                    ylayerm1 = [float(line) for line in open('ylayer%d.dat' % (nlayer - 1), 'r')]
+                cls.chooseMLop(['MLmodelIn=mlmodlayer%d.unf' % nlayer, 'YestFile=yest%d.dat' % nlayer] + locargs)
+            
+            if nlayer == 1:
+                shutil.move('yest1.dat', 'ylayer1.dat')
+            else:
+                yestlayer = [float(line) for line in open('yest%d.dat' % nlayer, 'r')]
+                with open('ylayer%d.dat' % nlayer, 'w') as fylayer:
+                    for ii in range(len(yestlayer)):
+                        fylayer.writelines('%25.13f\n' % (ylayerm1[ii] + yestlayer[ii]))
+
+    @classmethod
+    def learningCurve(cls):
+        locargs=args.args2pass
+        try:
+            args.lcNtrains = [int(i) for i in str(args.lcNtrains).split(',')]
+        except: 
+            stopper.stopMLatom('Please provide lcNtrains')
+        if args.lcNrepeats:
+            if type(args.lcNrepeats) ==  str:
+                args.lcNrepeats = [int(i) for i in args.lcNrepeats.split(',')]
+            else: 
+                args.lcNrepeats = [args.lcNrepeats]*len(args.lcNtrains)
+        else:
+            args.lcNrepeats = [3]*len(args.lcNtrains)
+
+        surfix = ''
+            
+        dirname = 'learningCurve'
+        if os.path.isdir(dirname): pass
+        else: os.mkdir(dirname)
+        os.chdir(dirname)
+        print('\n entered %s\n' % dirname)
+        cls.index_prefix = '../'
+            
+        if os.path.isdir(args.MLprog+surfix): pass
+        else: os.mkdir(args.MLprog+surfix)
+        if os.path.isfile(args.MLprog+surfix+'/results.json'): 
+            with open(args.MLprog+surfix+'/results.json','r') as f:
+                results = json.load(f)
+            print(results,'\nprevious results ')
+        else: results = {}
+
+        for i, ntrain in enumerate(args.lcNtrains):
+            if not os.path.isdir('Ntrain_'+str(ntrain)): os.mkdir('Ntrain_'+str(ntrain))
+            
+            # enter Ntrain dir
+            os.chdir('Ntrain_'+str(ntrain))
+            print('\n\n testing for Ntrain = %d\n ==============================================================================' % ntrain)
+            sys.stdout.flush()
+            for j in range(args.lcNrepeats[i]):
+                if not os.path.isdir(str(j)): os.mkdir(str(j))
+
+                # enter repeat dir
+                os.chdir(str(j))
+
+                cls.dataSampled = True
+                for i in ['Train','Subtrain','Validate','Test']:
+                    if not os.path.isfile('i'+i.lower()+'.dat'):
+                        cls.dataSampled = False
+
+                cls.dataSplited = True
+                for i in ['Train','Subtrain','Validate','Test']:
+                    if not os.path.isfile('xyz.dat_'+i.lower()):##
+                        cls.dataSplited = False
+                
+                if os.path.isdir(args.MLprog+surfix): pass
+                else: os.mkdir(args.MLprog+surfix)
+                # enter model dir
+                os.chdir(args.MLprog+surfix)
+                print('\n\n repeat %d for Ntrain_%d\n ------------------------------------------------------------------------------' % (j,ntrain))
+                
+                sys.stdout.flush()
+                if os.path.isfile('result.json'):
+                    print('this repeat is already done')
+
+                else:                    
+                    # set args for learning curve
+                    lcargs = addReplaceArg('Ntrain','Ntrain='+str(ntrain),locargs)
+                    lcargs = addReplaceArg('estAccMLmodel','estAccMLmodel',lcargs)
+                    args.Ntrain = ntrain
+                    if args.XfileIn:
+                        lcargs = addReplaceArg('XfileIn','XfileIn='+os.path.relpath(args.absXfileIn),lcargs)
+                    else:
+                        lcargs = addReplaceArg('XYZfile','XYZfile='+os.path.relpath(args.absXYZfile),lcargs)
+                    if args.Yfile: lcargs = addReplaceArg('Yfile','Yfile='+os.path.relpath(args.absYfile),lcargs)
+                    if args.YgradXYZfile: lcargs = addReplaceArg('YgradXYZfile','YgradXYZfile='+os.path.relpath(args.absYgradXYZfile),lcargs)
+                    if args.MLprog.lower() in cls.mlatom_alias:
+                        os.system('cp ../../../../eq.xyz .> /dev/null 2>&1')
+                        lcargs = addReplaceArg('itrainin','itrainin=../itrain.dat',lcargs)
+                        lcargs = addReplaceArg('itestin','itestin=../itest.dat',lcargs)
+                        lcargs = addReplaceArg('isubtrainin','isubtrainin=../isubtrain.dat',lcargs)
+                        lcargs = addReplaceArg('ivalidatein','ivalidatein=../ivalidate.dat',lcargs)
+                        lcargs = addReplaceArg('benchmark','benchmark',lcargs)
+
+                    # estAccMLmodel
+                    cls.prepareData(lcargs)
+                    result = cls.estAccMLmodel(lcargs, shutup=True)
+                    if os.path.isfile('../../../'+args.MLprog+surfix+'/results.json'): 
+                        with open('../../../'+args.MLprog+surfix+'/results.json','r') as f:
+                            results = json.load(f)
+                    if str(ntrain) not in results.keys(): results[str(ntrain)] = {}
+                    if j == 0: 
+                        for k, v in result.items():
+                            results[str(ntrain)][k] = [v]
+                    else:
+                        for k, v in result.items():
+                            results[str(ntrain)][k].append(v)
+                    with open('../../../'+args.MLprog+surfix+'/results.json','w') as f:
+                        json.dump(results, f, sort_keys=False, indent=4)
+                    with open('result.json','w') as f:
+                        json.dump(result, f, sort_keys=False, indent=4)
+                    
+                    meanResults = {i:{j: np.mean(results[i][j]) for j in results[i]} for i in results}
+                    stdevs = {i:{j: np.std(results[i][j],ddof=1) for j in results[i]} for i in results}
+
+                    if args.Yfile:
+                        with open('../../../'+args.MLprog+surfix+'/lcy.csv', 'w') as f:
+                            f.write('Ntrain, meanRMSE, SD, Nrepeats, RMSEs\n')
+                            for nTrain in results.keys():
+                                f.write('%s, %f, %f, %d, "%s"\n' % (nTrain,meanResults[nTrain]['eRMSE'],stdevs[nTrain]['eRMSE'],len(results[nTrain]['eRMSE']),','.join([str(i) for i in results[nTrain]['eRMSE']])))
+                    if args.YgradXYZfile:
+                        with open('../../../'+args.MLprog+surfix+'/lcygradxyz.csv', 'w') as f:
+                            f.write('Ntrain, meanRMSE, SD, Nrepeats, RMSEs\n')
+                            for nTrain in results.keys():
+                                f.write('%s, %f, %f, %d, "%s"\n' % (nTrain,meanResults[nTrain]['fRMSE'],stdevs[nTrain]['fRMSE'],len(results[nTrain]['fRMSE']),','.join([str(i) for i in results[nTrain]['fRMSE']])))
+                    with open('../../../'+args.MLprog+surfix+'/lctimetrain.csv','w') as ft, open ('../../../'+args.MLprog+surfix+'/lctimepredict.csv','w') as fp:
+                        ft.write('Ntrain, meanTime, SD, Nrepeats, times\n')
+                        fp.write('Ntrain, meanTime, SD, Nrepeats, times\n')
+                        for nTrain in results.keys():
+                            ft.write('%s, %f, %f, %d, "%s"\n' % (nTrain,meanResults[nTrain]['t_train'],stdevs[nTrain]['t_train'],len(results[nTrain]['t_train']),','.join(["%.2f"%i for i in results[nTrain]['t_train']])))
+                            fp.write('%s, %f, %f, %d, "%s"\n' % (nTrain,meanResults[nTrain]['t_pred'],stdevs[nTrain]['t_pred'],len(results[nTrain]['t_pred']),','.join(["%.2f"%i for i in results[nTrain]['t_pred']])))
+
+                os.chdir('../..')
+            os.chdir('..')
+        os.chdir('..')
+        
+
+    @classmethod
+    def chooseMLop(cls, locargs):
+        if   args.useMLmodel:
+            MLtasksCls.useMLmodel(locargs)
+        elif args.createMLmodel:
+            MLtasksCls.createMLmodel(locargs)
+        elif args.estAccMLmodel:
+            MLtasksCls.estAccMLmodel(locargs)
+        
+    @classmethod
+    def createMLmodel(cls, locargs, shutup=False):
+        if args.MLprog.lower() in cls.mlatom_alias and not args.optlines:
+            interface_MLatomF.ifMLatomCls.run(locargs)
+        else:
+            cls.prepareData(locargs)
+
+            # training 
+            if args.optlines:
+                t_train, locargs = cls.optraining(locargs,shutup=shutup)
+                
+            else:
+                t_train = cls.training(locargs)
+
+            cls.estimate(locargs, 'train', shutup=shutup)
+
+            return [t_train, locargs]
+
+    @classmethod
+    def estAccMLmodel(cls, locargs, shutup=False):
+        if args.MLprog.lower() in cls.mlatom_alias and not args.optlines:
+            t_train, t_pred, results = interface_MLatomF.ifMLatomCls.run(locargs)
+        else:
+            cls.prepareData(locargs)
+
+            if args.mlmodelin:
+                t_train = None
+                print('Use existing model: '+args.mlmodelin)
+            else:
+                t_train, locargs = cls.createMLmodel(locargs, shutup=shutup)
+
+            t_pred, results, _ = cls.estimate(locargs, 'test', shutup=shutup)
+
+        results['t_train'] = t_train
+        results['t_pred'] = t_pred
+        return results
+
+    @classmethod
+    def useMLmodel(cls, locargs, shutup=False):
+        starttime = time.time()
+        rmsedict = {}
+        if args.MLprog.lower() in cls.mlatom_alias:
+            _, wallclock, rmsedict = interface_MLatomF.ifMLatomCls.run(locargs,shutup=shutup)
+        else:
+            cls.prepareData(locargs)
+            if args.MLprog.lower() in cls.deepmd_alias:   
+                wallclock = interface_DeePMDkit.DeePMDCls.useMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.gap_alias:
+                wallclock = interface_GAP.GAPCls.useMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.ani_alias:
+                wallclock = interface_TorchANI.ANICls.useMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.physnet_alias:
+                wallclock = interface_PhysNet.PhysNetCls.useMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.sgdml_alias:
+                wallclock = interface_sGDML.sGDMLCls.useMLmodel(locargs, cls.subdatasets)
+        endtime = time.time()
+        wallclock = endtime - starttime
+        print('\tPrediction time: \t\t\t%f s\n' % wallclock)
+        sys.stdout.flush()
+        return [wallclock, rmsedict, '']
+            
+    @classmethod
+    def training(cls, locargs, setname=''):
+        if args.MLprog.lower() in cls.mlatom_alias:
+            mlatom_arg=addReplaceArg('estaccmlmodel','createmlmodel',locargs)
+
+            if args.XfileIn:
+                mlatom_arg=addReplaceArg('XfileIn','XfileIn=%s'% os.path.relpath(args.absXfileIn) ,mlatom_arg)
+            else:
+                mlatom_arg=addReplaceArg('xyzfile','xyzfile=%s'% os.path.relpath(args.absXYZfile) ,mlatom_arg)
+            if args.Yfile:
+                mlatom_arg=addReplaceArg('yfile','yfile=%s'% os.path.relpath(args.absYfile),mlatom_arg)
+            if args.YgradXYZfile: 
+                mlatom_arg=addReplaceArg('ygradxyzfile','ygradxyzfile=%s'% os.path.relpath(args.absYgradXYZfile),mlatom_arg)
+
+            with open('%si%s.dat'%(cls.index_prefix, setname),'r')as f:
+                ntrain=0
+                for line in f:
+                    ntrain+=1
+            mlatom_arg=addReplaceArg('Ntrain','Ntrain=%s'% ntrain,mlatom_arg)
+            mlatom_arg=addReplaceArg('Ntest','',mlatom_arg)
+            mlatom_arg=addReplaceArg('Nvalidate','',mlatom_arg)
+            mlatom_arg=addReplaceArg('Nsubtrain','',mlatom_arg)
+            mlatom_arg=addReplaceArg('sampling','sampling=user-defined',mlatom_arg)
+            mlatom_arg=addReplaceArg('itrainin','itrainin=%si%s.dat'%(cls.index_prefix, setname),mlatom_arg)
+            mlatom_arg=addReplaceArg('itestin','',mlatom_arg)
+            mlatom_arg=addReplaceArg('ivalidatein','',mlatom_arg)
+            mlatom_arg=addReplaceArg('isubtrainin','',mlatom_arg)
+            mlatom_arg=addReplaceArg('benchmark','benchmark',mlatom_arg)
+            os.system('rm '+ args.mlmodelout+' > /dev/null 2>&1 ')
+            print(' Training using MLatomF\n ............................................\n')
+            wallclock, _, _ = interface_MLatomF.ifMLatomCls.run(mlatom_arg,shutup=False)
+            print(' \n .............................................\n \n\n\tTraining Time: \t\t\t\t%f s\n' % wallclock)
+        else:
+            print(' Training started\n .............................................')
+            starttime = time.time()
+            if args.MLprog.lower() in cls.deepmd_alias:
+                wallclock = interface_DeePMDkit.DeePMDCls.createMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.gap_alias:
+                wallclock = interface_GAP.GAPCls.createMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.ani_alias:
+                wallclock = interface_TorchANI.ANICls.createMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.physnet_alias:
+                wallclock = interface_PhysNet.PhysNetCls.createMLmodel(locargs, cls.subdatasets)
+            elif args.MLprog.lower() in cls.sgdml_alias:
+                wallclock = interface_sGDML.sGDMLCls.createMLmodel(locargs, cls.subdatasets)
+            endtime = time.time()
+            wallclock = endtime - starttime
+            print(' .............................................\n Training finished\n\n\tTraining Time: \t\t\t\t%f s\n' % wallclock)
+            sys.stdout.flush()
+        return wallclock
+
+
+
+    @classmethod
+    def optraining(cls, locargs, shutup=False):
+        #prepare args for optimization
+        optargs = addReplaceArg('setname', 'setname=subtrain', locargs)
+        optlines=args.optlines
+        optplaces = re.findall('hyperopt\..+?\(.+?\)',optlines) # find all places of hyperparas
+
+        # prepare spaces for each hyperparas
+        optspace = {}
+        for i, place in enumerate(optplaces):
+            optlines = optlines.replace(place, 'hypara'+str(i), 1) # mark position of hyperpara
+            
+            spacetype = place.split('(')[0].split('.')[-1] # get type of space
+            lb = float(place.split('(')[1][:-1].split(',')[0]) # lower boundary
+            hb = float(place.split('(')[1][:-1].split(',')[1]) # higher boundary
+            # set space for each type
+            if spacetype == 'loguniform':
+                optspace['hypara'+str(i)] = hyperopt.hp.loguniform('hypara'+str(i), log(2)*lb, log(2)*hb)
+            elif spacetype == 'uniform':
+                optspace['hypara'+str(i)] = hyperopt.hp.uniform('hypara'+str(i), lb, hb)
+            elif spacetype == 'quniform':
+                q = int(place.split('(')[1][:-1].split(',')[1])
+                optspace['hypara'+str(i)] = hyperopt.hp.quniform('hypara'+str(i), int(lb), int(hb), q)
+            # see https://github.com/hyperopt/hyperopt/wiki/FMin#21-parameter-expressions
+
+        # replace hyperparas with marked position slots
+        for line in optlines.split():
+            optargs =  addReplaceArg(line.split('=')[0], line, optargs) 
+        
+        bestsofar = inf # store best loss
+        bestreport = 'nothing happended yet' # store analyze report of best run so far
+
+        ##############################################################################################
+        def getloss(opt): # function that to plug in hyperopt.fmin later
+            nonlocal optargs, bestsofar, bestreport, optlines
+            optlines_tmp=copy.deepcopy(optlines)
+            # get values of hyperparas
+            for k, v in opt.items(): 
+                optlines_tmp = optlines_tmp.replace(k, str(v), 1)
+            # repalce slots with actual values
+            for line in optlines_tmp.split():
+                optargs =  addReplaceArg(line.split('=')[0], line, optargs) 
+
+            print(' ------------------------------------------------------------------------------\n with hyperparameter(s):\n\n%s\n' % optlines_tmp)
+            sys.stdout.flush()
+            # train with subtrain set, estimate & analyze with validate set
+            
+            if args.MLprog.lower() == 'MLatomF'.lower():
+                optargs=addReplaceArg('yestfile','',optargs)
+                optargs=addReplaceArg('ygradXYZestfile','',optargs)
+            cls.training(optargs,'subtrain')
+            _, rmsedict, report = cls.estimate(optargs, 'validate', shutup=True)
+            rmses = list(rmsedict.values())
+            if len(rmses)>1:
+                if args.hyperopt.losstype.lower() == 'geomean': loss = np.sqrt(np.prod(rmses))
+                elif args.hyperopt.losstype.lower() == 'weighted': loss = rmses[0] + args.hyperopt.w_grad*rmses[1]
+                else: 
+                    print('invalid loss type, using geomean instead...')
+                    loss = np.prod(rmses)
+            else: loss = rmses[0]
+
+            if args.MLprog.lower() == 'MLatomF'.lower():
+                optargs=addReplaceArg('yestfile','YestFile='+args.YestFile,optargs)
+                optargs=addReplaceArg('ygradXYZestfile','YgradXYZestFile='+args.YgradXYZestFile,optargs)
+            # check if this run performs best
+            if loss < bestsofar:
+                bestsofar = loss
+                bestreport = report
+                os.system('for file in `ls %s* `;do mv $file _optmp_${file}; done > /dev/null 2>&1' % args.mlmodelout)
+                os.system('for file in `ls *est.dat_validate`;do mv $file ${file}_optmp_; done > /dev/null 2>&1')# move mlmodel to tmp
+            print('\tLoss:\t\t\t\t\t%s\n\n' % loss)
+            return loss
+        ##############################################################################################
+        starttime = time.time()
+        print('\n optimizing hyperparameter(s)...\n')
+        # optimization process for different algorithm...
+        if args.hyperopt.algorithm.lower() == 'tpe':
+            bestpara=hyperopt.fmin(fn=getloss, space=optspace, algo=hyperopt.tpe.suggest, max_evals=args.hyperopt.max_evals)
+        # elif args.hyperopt.algorithm.lower() == 'random':
+        #     bestpara=hyperopt.fmin(fn=getloss, space=optspace, algo=hyperopt.random.suggest, max_evals=args.hyperopt.max_evals)
+        else: print('under construction...')
+
+        endtime = time.time()
+        wallclock = endtime - starttime
+
+        # get and print optimized hyperparas
+        for k, v in bestpara.items():
+            optlines = optlines.replace(k, str(v), 1)
+        print('\n ==============================================================================\n optimizing finished\n\n Optimal hyperparameter(s):\n\n%s\n ==============================================================================\n' % optlines)
+        sys.stdout.flush()
+        # move best model back
+        os.system('for file in `ls *_optmp_*`; do mv $file `echo $file |sed "s/_optmp_//"`; done')
+
+        for line in optlines.split():
+            optargs =  addReplaceArg(line.split('=')[0], line, optargs) 
+        # if KM then train train set with optargs 
+        if args.MLprog.lower() in cls.KMs:
+            print("Training whole training set with optimized hyperparameter(s)...")
+            optargs = addReplaceArg('setname', 'setname=train', optargs)
+            cls.training(optargs,'train')
+        # get optargs with optimized hyperparas
+        with open('hyperopt.inp','w') as f:
+            for i in optargs:
+                f.write(i+'\n')
+
+        return wallclock, optargs
+        
+    @classmethod
+    def estimate(cls, locargs, setname, shutup=False):
+        if args.MLprog.lower() in cls.mlatom_alias and args.optlines:
+
+            setdict={
+                'train':['train','train','train'],
+                'subtrain':['subtrain','subtrain','subtrain'],
+                'validate':['subtrain','validate','subtrain'],
+                'test':['train','test','train']
+            }
+            with open('%si%s.dat'%(cls.index_prefix, setdict[setname][0]),'r')as f:
+                ntrain=0
+                for line in f:
+                    ntrain+=1
+                if setname=='train': ntrain=0
+            with open('%si%s.dat'%(cls.index_prefix, setname),'r')as f:
+                ntest=0
+                for line in f:
+                    ntest+=1
+
+            useargs=addReplaceArg('createmlmodel','estaccmlmodel',locargs)
+            useargs=addReplaceArg('Ntrain','Ntrain=%s'% ntrain ,useargs)
+            useargs=addReplaceArg('Ntest','Ntest=%s'%ntest,useargs)
+            useargs=addReplaceArg('sampling','sampling=user-defined',useargs)
+            useargs=addReplaceArg('itrainin','itrainin=%si%s.dat'%(cls.index_prefix, setdict[setname][2]),useargs)
+            useargs=addReplaceArg('itestin','itestin=%si%s.dat'%(cls.index_prefix, setname),useargs)
+            useargs=addReplaceArg('mlmodelin','mlmodelin=%s'%args.mlmodelout,useargs)
+            useargs=addReplaceArg('yestfile','',useargs)
+            useargs=addReplaceArg('ygradXYZestfile','',useargs)
+        else:
+            useargs = addReplaceArg('setname', 'setname='+setname, locargs)
+            useargs = addReplaceArg('XYZFile', 'XYZFile='+cls.index_prefix+'xyz.dat_'+setname, useargs)
+            if args.Yfile or True:    useargs = addReplaceArg('YestFile', 'YestFile=yest.dat_'+setname, useargs)
+            if args.YgradXYZfile or True: useargs = addReplaceArg('YgradXYZestFile', 'YgradXYZestFile=gradest.dat_'+setname, useargs)
+
+        print(' For %sing set:\n\t' % setname.rstrip('e'))
+        t_pred, rmsedict, report= cls.useMLmodel(useargs, shutup=shutup)
+        if args.MLprog.lower() != 'MLatomF'.lower():
+            rmsedict, report = cls.analyze(setname, shutup=shutup)
+        if not shutup: print(report)
+        else: print('\t'+'\n\t'.join([k+':\t\t\t\t\t'+str(v) for k, v in rmsedict.items()])+'\n')
+        return [t_pred, rmsedict, report]
+
+    @classmethod
+    def analyze(cls, setname, shutup=False):
+        analyzeargs = ['analyze']
+        if args.Yfile:
+            analyzeargs = addReplaceArg('Yfile', 'Yfile='+cls.index_prefix+'y.dat_'+setname, analyzeargs)
+            analyzeargs = addReplaceArg('YestFile', 'YestFile=yest.dat_'+setname, analyzeargs)
+        if args.YgradXYZfile:
+            analyzeargs = addReplaceArg('YgradXYZfile', 'YgradXYZfile='+cls.index_prefix+'grad.dat_'+setname, analyzeargs)
+            analyzeargs = addReplaceArg('YgradXYZestFile', 'YgradXYZestFile=gradest.dat_'+setname, analyzeargs)
+
+        analout = StringIO() # variable with disgusting name
+        with  redirect_stdout(analout):
+            interface_MLatomF.ifMLatomCls.run(analyzeargs)
+        analresults = analout.getvalue()
+        rmses=[float(x.split()[2]) for x in re.findall('RMSE =.+',analresults)]
+        rmsedict = {}
+        if args.Yfile:
+            rmsedict['eRMSE'] = rmses[0]
+        if args.YgradXYZfile:
+            rmsedict['fRMSE'] = rmses[-1]
+        return [rmsedict, analresults]
+
+    @classmethod
+    def prepareData(cls, locargs):
+        if args.MLprog.lower() in cls.mlatom_alias:
+            cls.dataSplited = True
+            # cls.dataConverted = True
+        # store subtest needed
+        cls.subdatasets = ['Train']
+        if args.estAccMLmodel or args.learningCurve: cls.subdatasets.append('Test')
+        if args.MLprog in cls.model_needs_subvalid or args.optlines: 
+            cls.subdatasets.append('Subtrain')
+            cls.subdatasets.append('Validate')
+        if args.useMLmodel: cls.subdatasets = []
+        if args.learningCurve: cls.subdatasets = ['Train','Subtrain','Validate','Test']
+        # check if sampling is needed
+        
+        ldic={
+            'Train':os.path.isfile(args.iTrainIn),
+            'Subtrain':os.path.isfile(args.iSubtrainIn),
+            'Validate':os.path.isfile(args.iValidateIn),
+            'Test':os.path.isfile(args.iTestIn), 
+            'nosample': False
+        }
+        if cls.subdatasets: exec('nosample='+' and '.join([i for i in cls.subdatasets]),globals(),ldic)
+        nosample = ldic['nosample']
+        if not nosample and cls.subdatasets and not cls.dataSampled :
+            cls.sample(cls.subdatasets)
+            # modify args.iXxxIn
+            for i in cls.subdatasets:
+                exec('args.i'+i+'In="i'+i.lower()+'.dat"')
+            cls.dataSampled = True
+        # split datasets
+        if not cls.dataSplited:
+            if args.learningCurve:
+                for i in cls.subdatasets:
+                    exec('args.i'+i+'In="i'+i.lower()+'.dat"')
+
+            if cls.subdatasets: print('\n Spliting data...\n')
+            sys.stdout.flush()
+            for i in cls.subdatasets:
+                exec("cls.splitDataset(0, cls.index_prefix+args.i"+i+"In, args.absXYZfile, cls.index_prefix+'xyz.dat_'+i.lower())")  
+                if args.Yfile:
+                    exec("cls.splitDataset(1, cls.index_prefix+args.i"+i+"In, args.absYfile, cls.index_prefix+'y.dat_'+i.lower())")
+                if args.YgradXYZfile:
+                    exec("cls.splitDataset(0, cls.index_prefix+args.i"+i+"In, args.absYgradXYZfile, cls.index_prefix+'grad.dat_'+i.lower())")
+            cls.dataSplited = True
+
+    @classmethod
+    def splitDataset(cls, issizeone, indices, filein, fileout):
+        with open(indices,'r') as f:
+            idx = [int(line) for line in f]
+        with open(filein,'r') as fi, open(fileout,'w') as fo:
+            if issizeone:
+                for i, line in enumerate(fi):
+                    if i+1 in idx:
+                        fo.writelines(line)
+            else:
+                i = 0
+                for line in fi:
+                    i = i+1
+                    limit=int(line)
+                    fi.readline()
+                    if i in idx: fo.write(line+'\n')
+                    for j in range(limit):
+                            if i in idx: fo.write(fi.readline())
+                            else: fi.readline()
+
+    @classmethod
+    def sample(cls, subdatasets):
+        print('\n Running sampling...\n')
+        sys.stdout.flush()
+        smplargs   = ['sample']
+        smplargs   = addReplaceArg('molDescriptor','molDescriptor=CM',smplargs)
+        pwd=os.getcwd()
+        if args.XfileIn:
+            smplargs   = addReplaceArg('XfileIn', 'XfileIn=%s' % os.path.relpath(args.absXfileIn), smplargs)
+        else:
+            smplargs   = addReplaceArg('XYZfile', 'XYZfile=%s' % os.path.relpath(args.absXYZfile), smplargs)
+        if args.sampling: smplargs   = addReplaceArg('sampling', 'sampling=%s' % args.sampling, smplargs)
+        ldic={'smplargs':smplargs}
+        for i in subdatasets:
+            exec('if args.N'+i.lower()+': smplargs=addReplaceArg("N'+i.lower()+'","N'+i.lower()+'=%s" % args.N'+i.lower()+', smplargs)',globals(),ldic)
+            exec('smplargs = addReplaceArg("i'+i.lower()+'Out","i'+i.lower()+'Out='+cls.index_prefix+'i'+i.lower()+'.dat",smplargs)',globals(),ldic)
+        smplargs=ldic['smplargs']
+        interface_MLatomF.ifMLatomCls.run(smplargs, shutup=True)
+         
+def fnamewoExt(fullfname):
+    fname = os.path.basename(fullfname)
+    fname = os.path.splitext(fname)[0]
+    return fname
+
+def argexist(argname, largs):
+    for iarg in range(len(largs)):
+        arg = largs[iarg]
+        if argname.lower() in arg.lower():
+            return True
+    else:
+        return False
+
+def addReplaceArg(argname, newarg, originalargs):
+    finalargs = copy.deepcopy(originalargs)
+    for iarg in range(len(finalargs)):
+        arg = finalargs[iarg]
+        if argname.lower() == arg.split('=')[0].lower():
+            if newarg:
+                finalargs[iarg] = newarg
+            else:
+                del finalargs[iarg]
+            break            
+    else:
+        finalargs.append(newarg)
+    return finalargs
+
+class Args(ArgsBase):
+    def __init__(self):
+        super().__init__()
+        self.task_list = [
+            'XYZ2X', 'analyze', 'sample', 'slicedata', 'sampleFromSlices', 'mergeSlices',
+            'useMLmodel', 'createMLmodel', 'estAccMLmodel', 'learningCurve', 
+            'crossSection'
+        ]
+        self.add_default_dict_args(self.task_list, bool)
+        self.add_default_dict_args([
+            'useMLmodel', 'createMLmodel', 'estAccMLmodel', 'learningCurve','deltaLearn','selfCorrect','MLmodelType'
+            ],
+            bool
+        )
+        self.add_default_dict_args([
+            'MLprog'
+            ],
+            'MLatomF'
+        )
+        self.add_default_dict_args([
+            'Yb', 'Yt', 'YestT', 'YestFile','XYZfile', 'XfileIn', 'Yfile', 'YgradXYZfile', 'absXfileIn', 'absXYZfile', 'absYfile', 'absYgradXYZfile', 'YgradXYZestFile', 'Ntrain', 'Nsubtrain', 'Nvalidate', 'Ntest', 'iTrainIn', 'iTestIn', 'iSubtrainIn', 'iValidateIn', 'sampling', 'MLmodelIn', 'MLmodelOut',
+            'molDescriptor', 'kernel'
+            ],
+            ""
+        )        
+        self.add_dict_args({'MLmodelType': None, 'nthreads': None})
+        self.set_keyword_alias('crossSection', ['ML-NEA', 'ML_NEA', 'crossSection', 'cross-section', 'cross_section','MLNEA'])
+        self.args2pass = []
+        self.parse_input_content([
+            'hyperopt.max_evals=8',
+            'hyperopt.algorithm=tpe',
+            'hyperopt.losstype=geomean',
+            'hyperopt.w_grad=0.1'
+            ])
+        self.optlines=''    
+
+    def parse(self, argsraw):
+        if len(argsraw) == 0:
+            Doc.printDoc({})
+            stopper.stopMLatom('At least one option should be provided')
+        elif len(argsraw) == 1:
+            if os.path.exists(argsraw[0]):
+                self.parse_input_file(argsraw[0])
+            else:
+                self.parse_input_content(argsraw[0])
+            self.args2pass = self.args_string_list(['', None])
+        elif len(argsraw) >= 2:
+            self.parse_input_content(argsraw)
+            self.args2pass = self.args_string_list(['', None])
+        self.argProcess()
+
+    def argProcess(self):
+        self.add_keyword_value_args(
+                ['absXfileIn','absXYZfile','absYfile','absYgradXYZfile'],
+            [os.path.abspath(self.XfileIn),os.path.abspath(self.XYZfile),os.path.abspath(self.Yfile),os.path.abspath(self.YgradXYZfile)]
+            )
+        for arg in self.args2pass:
+            if bool(re.search('hyperopt\..+?\(.+?\)',arg)):
+                import hyperopt 
+                globals()['hyperopt']=hyperopt
+                self.optlines = self.optlines+arg+'\n'
+
+        if self.MLmodelType:
+            try: self.MLprog=MLtasksCls.default_MLprog[self.MLmodelType.lower()]
+            except: stopper.stopMLatom('Unkown MLmodelType')
+        if self.selfCorrect:
+            self.parse_input_content([
+            'nlayers=4'])
+        if self.selfCorrect and (argexist('iTrainOut=', self.args2pass) or argexist('iTestOut=', self.args2pass) or argexist('iSubtrainOut=', self.args2pass) or argexist('iValidateOut=', self.args2pass)):
+            stopper.stopMLatom('Indices of subsets cannot be saved for self-correction')
+
+if __name__ == '__main__': 
+    print(__doc__)
+    MLtasks()