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split pair list into 2 separate lists and use 5 jobs for more even time balancing

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This commit is contained in:
Trung Nguyen
2024-10-25 23:22:25 -05:00
parent f09a9c1c2a
commit b725c01c0d
2 changed files with 25 additions and 8 deletions
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25
tools/regression-tests/get_kokkos_input.py
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@ -55,20 +55,35 @@ 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)
with open(f"input-list-{feature}-kk.txt", "w") as f:
for input in input_list:
if input != "":
f.write(f"{input}\n")
num_batches = int((len(input_list) + batch_size - 1) / 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:
start = idx * batch_size
for i in range(batch_size):
if start + i < len(input_list):
input = input_list[start + i]
if 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' ]