revert to building with basic.cmake preset and manually include packages, refactor the get_kokkos_input script
This commit is contained in:
Trung Nguyen
8
.github/workflows/kokkos-regression.yaml
vendored
8
.github/workflows/kokkos-regression.yaml
vendored
@ -55,7 +55,7 @@ jobs:
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python3 -m pip install numpy pyyaml junit_xml
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cmake -S cmake -B build \
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-C cmake/presets/gcc.cmake \
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-C cmake/presets/most.cmake \
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-C cmake/presets/basic.cmake \
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-D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
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-D CMAKE_C_COMPILER_LAUNCHER=ccache \
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-D BUILD_SHARED_LIBS=off \
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@ -64,9 +64,15 @@ jobs:
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-D Kokkos_ARCH_ARMAVX=on \
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-D Kokkos_ENABLE_OPENMP=on \
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-D Kokkos_ENABLE_CUDA=off \
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-D PKG_BROWNIAN=on \
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-D PKG_CLASS2=on \
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-D PKG_COLLOID=on \
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-D PKG_DIPOLE=on \
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-D PKG_DPD-BASIC=on \
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-D PKG_GRANULAR=on \
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-D PKG_PYTHON=on \
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-D PKG_QEQ=on \
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-D PKG_REAXFF=on \
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-D BUILD_OMP=yes \
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-G Ninja
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cmake --build build
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@ -10,32 +10,38 @@ from argparse import ArgumentParser
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import subprocess
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import sys
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# in_style = fix, pair, compute, angle, bond, min
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def get_list(in_style, example_toplevel):
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# in_style = fix, pair, compute, angle, bond, dihedral, improper, min
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def generate_list(in_style, example_toplevel, output_list):
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with open(f"input-list-{in_style}-kk.txt", "w") as f:
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# find all the pair styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep {in_style} | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "{in_style}_[name]_kokkos.cpp" into "[name]"
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style = style.replace(f"{in_style}_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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# find all the pair styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep {in_style} | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "{in_style}_[name]_kokkos.cpp" into "[name]"
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style = style.replace(f"{in_style}_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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for style in style_names:
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# find in the in. script a line with "pair_style [name]"
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if in_style == "pair":
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cmd_str = f"grep -rl '{in_style}_style.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains {in_style} {style}")
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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else:
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# find in the in. script a line with "fix ... [name]" (or "compute ... [name]")
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cmd_str = f"grep -rl '{in_style}.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains {in_style} {style}")
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for input in input_list:
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if input != "":
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output_list.append(input)
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if __name__ == "__main__":
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parser = ArgumentParser()
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@ -44,148 +50,23 @@ if __name__ == "__main__":
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args = parser.parse_args()
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example_toplevel = args.example_toplevel
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with open("input-list-pair-kk.txt", "w") as f:
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# find all the pair styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep -v npair | grep pair | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "pair_[name]_kokkos.cpp" into "[name]"
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style = style.replace("pair_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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cmd_str = f"grep -rl 'pair_style.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains pair {style}")
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# print the list of the input scripts that has each feature to a separate file
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features = [ 'pair', 'fix', 'compute' ]
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for feature in features:
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input_list = []
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generate_list(feature, example_toplevel, input_list)
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with open(f"input-list-{feature}-kk.txt", "w") as f:
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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with open("input-list-fix-kk.txt", "w") as f:
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# combine the list of the input scripts that have these feature to a single file input-list-misc-kk.txt
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features = [ 'angle', 'bond', 'dihedral', 'improper', 'min' ]
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input_list = []
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for feature in features:
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generate_list(feature, example_toplevel, input_list)
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# find all the fix styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep fix | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "fix_[name]_kokkos.cpp" into "[name]"
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style = style.replace("fix_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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cmd_str = f"grep -rl 'fix.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains fix {style}")
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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with open("input-list-compute-kk.txt", "w") as f:
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# find all the compute styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep compute | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "compute_[name]_kokkos.cpp" into "[name]"
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style = style.replace("compute_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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cmd_str = f"grep -rl 'compute.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains compute {style}")
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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with open("input-list-misc-kk.txt", "w") as f:
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# find all the angle styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep angle | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "compute_[name]_kokkos.cpp" into "[name]"
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style = style.replace("angle_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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cmd_str = f"grep -rl 'angle_style.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains angle {style}")
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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# find all the bond styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep bond | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "compute_[name]_kokkos.cpp" into "[name]"
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style = style.replace("bond_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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cmd_str = f"grep -rl 'bond_style.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains bond {style}")
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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# find all the min styles with the kokkos suffix
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cmd_str = f"ls {example_toplevel}/../src/KOKKOS | grep min | grep .cpp"
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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kokkos_styles = p.stdout.split('\n')
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style_names = []
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for style in kokkos_styles:
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if style != "":
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# replace "compute_[name]_kokkos.cpp" into "[name]"
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style = style.replace("min_","")
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style = style.replace("_kokkos.cpp","")
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style = style.replace("_","/")
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style_names.append(style)
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for style in style_names:
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cmd_str = f"grep -rl 'min_style.*{style}' {example_toplevel}/*/in.* "
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p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True)
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input_list = p.stdout.split('\n')
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input_list = ' '.join(input_list).split()
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#print(f"There are {len(input_list)} input files that contains min {style}")
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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with open(f"input-list-misc-kk.txt", "w") as f:
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for input in input_list:
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if input != "":
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f.write(f"{input}\n")
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