File: diff_cp2k.py

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#!/usr/bin/env python

# Compare CP2K outputs
# Author: Alfio Lazzaro
# Email: alfio.lazzaro@mat.ethz.ch
# Year: 2016

# Example 1: show timings for a CP2K output
#       > diff_cp2k.py <name_file>
#    It shows the values of the timings for the MAXIMUM SELF 
#    timings as extracted from the final table of timings of 
#    CP2K output. The values are sorted (only values >0). 
#    You can use the option
#       -f <1 || 2 || 3 || 4>
#    to change between AVERAGE SELF (1), MAX SELF (2), AVERAGE TOTAL (3) or MAX TOTAL (4).
#    The last line CP2K_Total refers always to the MAXIMUM TOTAL TIME.
#    There is also the possibility to filter between the SUBROUTINE names 
#    by using the options:
#       -g <name> : partial comparison (similar to linux command grep)
#       -e <name> : exact comparison
#    (regexp are not implemented)
#
# Example 2: compare two (or more) CP2K outputs
#       > diff_cp2k.py <list of files>
#    You can use wild cards (for example *.out).
#    It shows the timings from all outputs, sorted by the values 
#    of the first file, which is the reference for the comparison. 
#    It also shows the relative difference (in percentage) with respect to 
#    the reference values. Colors/bold are used to easy spot the larger discrepancies:
#       blue: smaller than reference 
#       blue bold: smaller than reference > 100%
#       green: bigger than reference 
#       green bold: bigger than reference > 100%
#    A set of dashes "-------" are reported for SUBROUTINES that 
#    are only in the reference file, while the SUBROUTINES 
#    that are only in the other files are reported for each file at the end.
#    You can use the option 
#       -b <#>
#    to change the file used as reference (default is 1). 
#    The other options mentioned in Example 1 are still valid here.
#    It is possible to replace the SUBROUTINE names. This feature allows, for example, 
#    to compare SUBROUTINEs with different names belonging to different files.
#    Create a file, called diff_cp2k_keys.py, where you declare 
#    the SUBROUTINE names and their replacements, e.g.
#        special_keys={'cannon_multiply_low_rma_metroc':'cannon_multiply_low_metrocomm1' ,
#                      'cannon_multiply_low_rma':'cannon_multiply_low'}
#    In this case the SUBROUTINE with name cannon_multiply_low_rma_metroc will be
#    replaced by the name cannon_multiply_low_metrocomm1.
#    The file is automatically loaded from the local directory where 
#    you run the script or from the home directory. Alternatively it is possible
#    to use the option
#       -k <file keys>
#    to specify a different file.
#
# Example 3: grep for some other values
#    As described in Example 2, create a file, called diff_cp2k_keys.py, 
#    where you declare the keywords that you want to grep from the output, e.g.
#       stats_keys={'flops total':[0],'average stack size':[1,2]}
#    The script splits the line by the keyword in two parts and reports 
#    the field at the given position of the right part.
#    The file is automatically loaded from the local directory where 
#    you run the script or from the home directory. Alternatively it is possible
#    to use the option
#       -k <file keys>
#    to specify a different file.
#    The values will appear under "Stats report".
#    

import sys
import argparse
import operator
import os
import imp

def read_file(filename,field,special_keys,stats_keys):
    try:
        nline=0
        nstats=0
        dict_values={}
        dict_stats={}
        nameout=['','']
        with open(filename, 'r') as f:
            for line in f:
                # start reading
                if "NAMEOUT=" in line :
                    nameout[0]=line.split('=',2)[1].strip()
                    continue
                if "ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):" in line :
                    nameout[1]=line.split(':',2)[1].strip()
                    continue
                if "DBCSR STATISTICS" not in line and nstats == 0 : continue
                nstats=1
                for stats_key in stats_keys:
                    if stats_key in line:
                        for index in stats_keys[stats_key]:
                            index_key=stats_key.strip()+' ['+str(index)+']'
                            dict_stats[index_key] = line.split(stats_key,2)[1].split()[index]
                        break
                if "T I M I N G" not in line and nline == 0 : continue
                nline+=1
                if nline < 6: continue
                # end reading
                if "-----" in line: 
                    nline=0
                    continue
                values=line.split()
                # filter
                if float(values[3+field])<=0.001 and values[0]!='CP2K' : continue
                if values[0] in special_keys : values[0]=special_keys[values[0]]
                # take only he first timing of duplicate special_keys
                if values[0] in dict_values : continue
                if values[0]=='CP2K' :
                    dict_values[values[0]+'_Total']=float(values[6])
                else:
                    dict_values[values[0]]=float(values[3+field])

        f.closed
        return dict_values, dict_stats, nameout
    except IOError:
        print("Cannot open "+filename)
        print("Exit")
        sys.exit(-1)

def print_value(ref,value):
    comp=(value-ref)/ref*100
    color='\033[0m'
    endc='\033[0m'
    if comp>0: color='\033[92m'
    elif comp<0: color='\033[94m'
    if abs(comp)>100: color+='\033[1m'
    sys.stdout.write(color+'%10.3f' % value+'%5.0f' % comp+endc)

#################
# Main function #
#################

def main():
    parser = argparse.ArgumentParser(description='Comparison of CP2K output timings.')
    parser.add_argument('file_lists', nargs='+', help='list of files')
    parser.add_argument('-f',metavar='field', type=int, dest='field',
                        choices=xrange(1, 5),
                        default=2,
                        help='which field to show (default is 2)')
    parser.add_argument('-b',metavar='base', type=int, dest='base',
                        default=1,
                        help='which file to use as base for the comparison (default is 1)')
    parser.add_argument('-g',metavar='grep', nargs='+', dest='grep',
                        default='',
                        help='Fields to grep (check the inclusion correspondance of the words)')
    parser.add_argument('-e',metavar='filter', nargs='+', dest='filter',
                        default='',
                        help='Fields to grep (check the exact correspondance of the words)')
    parser.add_argument('-k',metavar='file_keys', dest='file_keys',
                        default='',
                        help='File of keys')
    args=parser.parse_args()

    # Empty keys by default
    special_keys={}
    stats_keys={}

    # Check for keys file
    file_keys=[]
    if len(args.file_keys) > 0:
        file_keys.append(os.path.abspath(args.file_keys))
    else:
        # if not file_keys is provided, then look for it in the local directory and home
        file_keys.append(os.getcwd()+'/diff_cp2k_keys.py')
        file_keys.append(os.path.expanduser('~')+'/diff_cp2k_keys.py')
        
    for filename in file_keys:
        try:
            module = imp.load_source('*',filename)
            special_keys=module.special_keys
            stats_keys=module.stats_keys
        except IOError:
            if len(args.file_keys) > 0:
                print("Cannont open file keys "+filename+"!")
                print("Exit")
                sys.exit(-1)
                
    if args.base < 1 or args.base > len(args.file_lists):
        print("Value for -b option out-of-bounds! Allowed values are between 1 and "+str(len(args.file_lists)))
        print("Exit")
        sys.exit(-1)
                        
    dict_values={}
    dict_stats={}
    files={}
    for filename in args.file_lists:
        dict_values[filename], dict_stats[filename], files[filename]=read_file(filename,
                                                                               args.field-1,
                                                                               special_keys,
                                                                               stats_keys)
                            
    print("===== Timings report =====")
                            
    # sorted by first file timings
    sorted_values = sorted(dict_values[args.file_lists[args.base-1]].items(), key=operator.itemgetter(1))
    for key in sorted_values:
        # Apply filtering
        if (key[0]!="CP2K_Total" and 
            ((len(args.grep) > 0 and any(s not in key[0] for s in args.grep)) or
             (len(args.filter) > 0 and key[0] not in args.filter))):
            continue
        sys.stdout.write(key[0].ljust(30)+'%10.3f' % key[1])
        for filename in args.file_lists:
            if filename == args.file_lists[args.base-1]:
                continue
            if key[0] not in dict_values[filename]:
                sys.stdout.write(('-'*10).rjust(15))
                continue
            print_value(key[1],dict_values[filename][key[0]])
            del dict_values[filename][key[0]]
        print("")

    print("")

    ref=0
    if len(files[args.file_lists[args.base-1]][1])>0:
        ref=float(files[args.file_lists[args.base-1]][1])
    color='\033[0m'
    endc='\033[0m'
    for filename in args.file_lists:
        if len(files[filename][1])>0:
            comp=(float(files[filename][1])-ref)/ref
            if abs(comp)>1e-14: color='\033[91m'
            else: color='\033[0m'
            print(('{0} ==> {1} : {2} : '+color+'{3}'+endc).format(files[filename][0],filename,files[filename][1],(float(files[filename][1])-ref)/ref))
        else:
            print(('{0} ==> {1} : ').format(files[filename][0],filename)),
            sys.stdout.write(('-'*20).rjust(20))
            print("")

    print("") 

    for filename in args.file_lists:
        if filename == args.file_lists[args.base-1]:
            continue
        print("Remaining entries in "+files[filename][0]+" ==> "+filename)
        sorted_values = sorted(dict_values[filename].items(), key=operator.itemgetter(1))
        count=0
        for key in sorted_values:
            # Apply filtering
            if ((len(args.grep) > 0 and any(s not in key[0] for s in args.grep)) or
                (len(args.filter) > 0 and key[0] not in args.filter)):
                continue
            print(key[0].ljust(30)+'%10.3f' % key[1])
            count += 1
        if count == 0:
            print("<None>")
        print("")

    print("===== Stats report =====")

    if len(stats_keys) > 0:
        for stats_key in stats_keys:
            for index in stats_keys[stats_key]:
                index_key=stats_key.strip()+' ['+str(index)+']'
                sys.stdout.write(index_key.ljust(35))
                for filename in args.file_lists:
                    if index_key not in dict_stats[filename]:
                        sys.stdout.write(('-'*18).ljust(20))
                        continue
                    sys.stdout.write(dict_stats[filename][index_key].ljust(20))
                print("")
    else:
        print("<None>")

    print("")

#===============================================================================
if (len(sys.argv)==2 and sys.argv[-1]=="--selftest"):
    pass #TODO implement selftest
else:
    main()
#EOF