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Update diff_cp2k

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alazzaro 2021-09-10 09:15:17 -05:00 • committed by Alfio Lazzaro
parent 1db7e2e2fa
commit 02dbacf2d1
1 changed files with 18 additions and 13 deletions
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31
tools/diff_cp2k.py
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@ -2,8 +2,8 @@
# Compare CP2K outputs
# Author: Alfio Lazzaro
# Email: alfio.lazzaro@mat.ethz.ch
# Year: 2016
# Email: alfio.lazzaro@hpe.com
# Year: 2016-2021
# Example 1: show timings for a CP2K output
# > diff_cp2k.py <name_file>
@ -72,7 +72,6 @@ import operator
import os
import imp
def read_file(filename, field, special_keys, stats_keys):
try:
nline = 0
@ -86,7 +85,7 @@ def read_file(filename, field, special_keys, stats_keys):
if "NAMEOUT=" in line:
nameout[0] = line.split("=", 2)[1].strip()
continue
if "ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):" in line:
if "ENERGY| Total FORCE_EVAL ( QS ) energy " in line:
nameout[1] = line.split(":", 2)[1].strip()
continue
if "DBCSR STATISTICS" not in line and nstats == 0:
@ -130,8 +129,7 @@ def read_file(filename, field, special_keys, stats_keys):
print("Exit")
sys.exit(-1)
def print_value(ref, value):
def print_value(ref, value, show_comp):
if ref > 0:
comp = (value - ref) / ref * 100
else:
@ -144,14 +142,15 @@ def print_value(ref, value):
color = "\033[94m"
if abs(comp) > 100:
color += "\033[1m"
sys.stdout.write(color + "%10.3f" % value + "%5.0f" % comp + endc)
if show_comp:
sys.stdout.write(color + "%10.3f" % value + "%5.0f" % comp + endc)
else:
sys.stdout.write(color + "%10.3f" % value + endc)
#################
# Main function #
#################
def main():
parser = argparse.ArgumentParser(description="Comparison of CP2K output timings.")
parser.add_argument("file_lists", nargs="+", help="list of files")
@ -191,6 +190,12 @@ def main():
parser.add_argument(
"-k", metavar="file_keys", dest="file_keys", default="", help="File of keys"
)
parser.add_argument(
"--show_comp",
action="store_true",
default=False,
help="show comparison values",
)
args = parser.parse_args()
# Empty keys by default
@ -239,6 +244,7 @@ def main():
sorted_values = sorted(
dict_values[args.file_lists[args.base - 1]].items(), key=operator.itemgetter(1)
)
ndash = 10 if args.show_comp else 5
for key in sorted_values:
# Apply filtering
if key[0] != "CP2K_Total" and (
@ -251,9 +257,9 @@ def main():
if filename == args.file_lists[args.base - 1]:
continue
if key[0] not in dict_values[filename]:
sys.stdout.write(("-" * 10).rjust(15))
sys.stdout.write(("-" * ndash).rjust(5 + ndash))
continue
print_value(key[1], dict_values[filename][key[0]])
print_value(key[1], dict_values[filename][key[0]], args.show_comp)
del dict_values[filename][key[0]]
print("")
@ -265,7 +271,7 @@ def main():
color = "\033[0m"
endc = "\033[0m"
for filename in args.file_lists:
if len(files[filename][1]) > 0:
if len(files[filename][1]) > 0 and ref !=0:
comp = (float(files[filename][1]) - ref) / ref
if abs(comp) > 1e-14:
color = "\033[91m"
@ -324,6 +330,5 @@ def main():
print("")
# ===============================================================================
main()