102 lines
4.3 KiB
Python
102 lines
4.3 KiB
Python
# This script looks for input scripts under examples/ that have pair/fix/compute styles with KOKKOS support
|
|
# and print out separate sets of input lists into 4 files:
|
|
# input-list-pair-kk.txt
|
|
# input-list-fix-kk.txt
|
|
# input-list-compute-kk.txt
|
|
# input-list-misc-kk.txt
|
|
# These 4 files will be read in by the regression tester run_tests.py
|
|
|
|
from argparse import ArgumentParser
|
|
import random
|
|
import subprocess
|
|
import sys
|
|
|
|
# in_style = fix, pair, compute, angle, bond, dihedral, improper, min
|
|
def generate_list(in_style, example_toplevel, filter_out, output_list):
|
|
|
|
# find all the pair styles with the kokkos suffix
|
|
cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep {in_style} | grep .cpp"
|
|
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
|
kokkos_styles = p.stdout.split('\n')
|
|
style_names = []
|
|
for style in kokkos_styles:
|
|
if style != "":
|
|
# replace "{in_style}_[name]_kokkos.cpp" into "[name]"
|
|
style = style.replace(f"{in_style}_","")
|
|
style = style.replace("_kokkos.cpp","")
|
|
style = style.replace("_","/")
|
|
style_names.append(style)
|
|
|
|
for style in style_names:
|
|
# find in the in. script a line with "pair_style [name]"
|
|
if in_style == "pair" or in_style == "angle" or in_style == "bond" or in_style == "dihedral" or in_style == "improper":
|
|
cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
|
|
else:
|
|
# find in the in. script a line with "fix ... [name]" (or "compute ... [name]")
|
|
cmd_str = f"grep -rl '{in_style}.*{style}' {example_toplevel}/*/in.* "
|
|
|
|
p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
|
|
input_list = p.stdout.split('\n')
|
|
input_list = ' '.join(input_list).split()
|
|
for input in input_list:
|
|
if input != "":
|
|
skip = False
|
|
for filter in filter_out:
|
|
if filter in input:
|
|
skip = True
|
|
break
|
|
if skip == True:
|
|
continue
|
|
else:
|
|
if input not in output_list:
|
|
output_list.append(input)
|
|
|
|
|
|
if __name__ == "__main__":
|
|
parser = ArgumentParser()
|
|
parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")
|
|
parser.add_argument("--filter-out", dest="filter_out", default="", help="Filter out input scripts that contain strings")
|
|
parser.add_argument("--batch-size", dest="batch_size", default=50, help="Batch size of scripts per input list")
|
|
|
|
args = parser.parse_args()
|
|
example_toplevel = args.example_toplevel
|
|
filter_out = args.filter_out.split(";")
|
|
batch_size = int(args.batch_size)
|
|
|
|
# print the list of the input scripts that has each feature to a separate file
|
|
features = [ 'pair', 'fix', 'compute' ]
|
|
for feature in features:
|
|
input_list = []
|
|
generate_list(feature, example_toplevel, filter_out, input_list)
|
|
|
|
num_batches = int(len(input_list) / batch_size)
|
|
if num_batches < 2:
|
|
with open(f"input-list-{feature}-kk.txt", "w") as f:
|
|
for input in input_list:
|
|
if input != "":
|
|
f.write(f"{input}\n")
|
|
else:
|
|
for idx in range(num_batches):
|
|
with open(f"input-list-{feature}-{idx}-kk.txt", "w") as f:
|
|
if len(input_list) > batch_size:
|
|
sampled = random.sample(input_list, batch_size)
|
|
else:
|
|
sampled = input_list
|
|
for input in sampled:
|
|
if input != "":
|
|
if input in input_list:
|
|
input_list.remove(input)
|
|
f.write(f"{input}\n")
|
|
|
|
# combine the list of the input scripts that have these feature to a single file input-list-misc-kk.txt
|
|
features = [ 'angle', 'bond', 'dihedral', 'improper', 'min' ]
|
|
input_list = []
|
|
for feature in features:
|
|
generate_list(feature, example_toplevel, filter_out, input_list)
|
|
|
|
with open(f"input-list-misc-kk.txt", "w") as f:
|
|
for input in input_list:
|
|
if input != "":
|
|
f.write(f"{input}\n")
|
|
|