Added a python script to get the example inputs that contain KOKKOS styles and generate the input lists for regression tests
This commit is contained in:
Trung Nguyen
30
.github/workflows/kokkos-regression.yaml
vendored
30
.github/workflows/kokkos-regression.yaml
vendored
@ -10,13 +10,18 @@ on:
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jobs:
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build:
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name: Build LAMMPS
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name: Build LAMMPS with Kokkos OpenMP
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# restrict to official LAMMPS repository
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if: ${{ github.repository == 'lammps/lammps' }}
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runs-on: ubuntu-latest
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env:
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CCACHE_DIR: ${{ github.workspace }}/.ccache
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strategy:
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max-parallel: 4
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matrix:
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style: [ 'pair', 'fix', 'compute', 'misc' ]
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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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@ -71,18 +76,31 @@ jobs:
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shell: bash
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run: |
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source linuxenv/bin/activate
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python3 tools/regression-tests/get_kokkos_input.py --examples-top-level=examples
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python3 tools/regression-tests/run_tests.py \
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--lmp-bin=build/lmp \
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--config-file=tools/regression-tests/config_kokkos_openmp.yaml \
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--example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody" \
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--output-file=output.xml --progress-file=progress.yaml --log-file=run.log \
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--list-input=input-list-${{ matrix.style }}-kk.txt \
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--output-file=output-${{ matrix.style }}.xml \
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--progress-file=progress-${{ matrix.style }}.yaml --log-file=run-${{ matrix.style }}.log \
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--verbose
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tar -cvf kokkos-regression-test.tar run.log progress.yaml output.xml
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tar -cvf kokkos-regression-test-${{ matrix.style }}.tar run-${{ matrix.style }}.log progress-${{ matrix.style }}.yaml output-${{ matrix.style }}.xml
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- name: Upload artifacts
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uses: actions/upload-artifact@v4
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with:
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name: kokkos-regression-test-artifact
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path: kokkos-regression-test.tar
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name: kokkos-regression-test-artifact-${{ matrix.style }}
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path: kokkos-regression-test-${{ matrix.style }}.tar
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merge:
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runs-on: ubuntu-latest
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needs: build
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steps:
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- name: Merge Artifacts
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uses: actions/upload-artifact/merge@v4
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with:
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name: merged-kokkos-regresssion-artifact
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pattern: kokkos-regression-test-artifact-*
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@ -7,27 +7,19 @@
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tolerance:
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PotEng:
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abs: 1e-4
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rel: 1e-7
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rel: 1e-6
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TotEng:
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abs: 1e-4
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rel: 1e-7
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rel: 1e-6
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Press:
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abs: 1e-4
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rel: 1e-7
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rel: 1e-6
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Temp:
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abs: 1e-4
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rel: 1e-7
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rel: 1e-6
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E_vdwl:
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abs: 1e-3
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rel: 1e-7
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overrides:
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in.rigid.tnr:
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Temp:
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abs: 1e-3
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rel: 1e-5
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Press:
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abs: 1e-2
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rel: 1e-4
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timeout: 180
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nugget: 1.0
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164
tools/regression-tests/get_kokkos_input.py
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164
tools/regression-tests/get_kokkos_input.py
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@ -0,0 +1,164 @@
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# This script looks for input scripts under examples/ that have pair/fix/compute styles with KOKKOS support
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# and print out separate sets of input lists into 4 files:
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# input-list-pair-kk.txt
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# input-list-fix-kk.txt
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# input-list-compute-kk.txt
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# input-list-misc-kk.txt
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# These 4 files will be read in by the regression tester run_tests.py
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from argparse import ArgumentParser
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import subprocess
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import sys
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if __name__ == "__main__":
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parser = ArgumentParser()
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parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level")
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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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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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# 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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