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HaoZekeHaoZeke
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chore(ci): try to run on a GPU
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‎.github/workflows/ci_bench_commenter.yml‎

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name: Comment benchmark results
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on:
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workflow_run:
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workflows: ["Benchmark PR"]
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workflows: ["Benchmark PR", "GPU Benchmark PR"]
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types: [completed]
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jobs:
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auto-draft-on-regression: "false"
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label-before: base
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label-after: pr
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runner-info: ubuntu-24.04
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# Dynamically set the comment title based on which workflow triggered it
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runner-info: ${{ github.event.workflow_run.name == 'GPU Benchmark PR' && 'self-hosted-cuda' || 'ubuntu-24.04' }}

‎.github/workflows/gpu_bench.yaml‎

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name: GPU Benchmark PR
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concurrency:
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group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }}
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cancel-in-progress: true
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on:
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pull_request:
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jobs:
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benchmark:
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runs-on: self-hosted
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# PRIMARY GATE: Block all forks. Only runs on branches pushed directly to the main repository.
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if: github.event.pull_request.head.repo.full_name == github.repository
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steps:
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# SECONDARY GATE: Require a specific repository secret to execute.
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- name: Authorize Execution
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env:
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SECURE_GATE: ${{ secrets.CUDA_RUNNER_SECRET }}
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run: |
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if [ -z "$SECURE_GATE" ]; then
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echo "::error::Unauthorized: Missing required repository secret."
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exit 1
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fi
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- name: Checkout GROMACS
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uses: actions/checkout@v4
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with:
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fetch-depth: 0
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path: gromacs
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- name: Checkout pixi_envs
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uses: actions/checkout@v4
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with:
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repository: HaoZeke/pixi_envs
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ref: main
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path: pixi_envs
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- name: Place GROMACS inside pixi_envs layout
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run: ln -s ${{ github.workspace }}/gromacs pixi_envs/orgs/metatensor/gromacs/gromacs
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- name: Install pixi
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uses: prefix-dev/setup-pixi@v0.8.1
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with:
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manifest-path: pixi_envs/orgs/metatensor/gromacs/pixi.toml
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environments: metatomic-cuda
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- name: Install ASV
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: pixi run -e metatomic-cuda pip install asv
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- name: Initialise ASV machine
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: pixi run -e metatomic-cuda bash -c "asv machine --yes"
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- name: Record commit SHAs
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id: shas
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working-directory: gromacs
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run: |
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echo "pr=${{ github.event.pull_request.head.sha }}" >> "$GITHUB_OUTPUT"
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echo "base=$(git rev-parse origin/${{ github.event.pull_request.base.ref }})" >> "$GITHUB_OUTPUT"
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# -- Benchmark base -----------------------------------------------
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- name: Build GROMACS (base)
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: |
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git -C ${{ github.workspace }}/gromacs checkout -f ${{ steps.shas.outputs.base }}
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pixi run -e metatomic-cuda gromk-tmpi Release
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- name: Generate test model (base)
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: |
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pixi run -e metatomic-cuda python benchmarks/data/create_model.py
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mv model.pt benchmarks/data/
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- name: Benchmark base
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id: bench_base
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continue-on-error: true
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working-directory: pixi_envs/orgs/metatensor/gromacs
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env:
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GMX_BIN: ${{ github.workspace }}/pixi_envs/orgs/metatensor/gromacs/.pixi/envs/metatomic-cuda/bin/gmx
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run: |
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pixi run -e metatomic-cuda bash -c \
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"asv run -E 'existing:\$(which python)' --set-commit-hash ${{ steps.shas.outputs.base }} --record-samples --quick"
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# -- Benchmark PR HEAD --------------------------------------------
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- name: Build GROMACS (PR)
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: |
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git -C ${{ github.workspace }}/gromacs checkout -f ${{ steps.shas.outputs.pr }}
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pixi run -e metatomic-cuda gromk-tmpi Release
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- name: Benchmark PR
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id: bench_pr
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continue-on-error: true
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working-directory: pixi_envs/orgs/metatensor/gromacs
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env:
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GMX_BIN: ${{ github.workspace }}/pixi_envs/orgs/metatensor/gromacs/.pixi/envs/metatomic-cuda/bin/gmx
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run: |
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pixi run -e metatomic-cuda bash -c \
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"asv run -E 'existing:\$(which python)' --set-commit-hash ${{ steps.shas.outputs.pr }} --record-samples --quick"
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# -- Compare and upload -------------------------------------------
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- name: Generate comparison
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: |
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mkdir -p results
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pixi run -e metatomic-cuda bash -c \
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"asv compare ${{ steps.shas.outputs.base }} ${{ steps.shas.outputs.pr }}" > results/comparison.txt || true
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cat results/comparison.txt
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- name: Write metadata
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working-directory: pixi_envs/orgs/metatensor/gromacs
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run: |
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cat > results/metadata.txt <<EOF
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base=${{ steps.shas.outputs.base }}
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contender=${{ steps.shas.outputs.pr }}
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pr=${{ github.event.pull_request.number }}
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EOF
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sed -i 's/^[[:space:]]*//' results/metadata.txt
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- name: Upload benchmark results
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uses: actions/upload-artifact@v4
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with:
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name: benchmark-results
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path: pixi_envs/orgs/metatensor/gromacs/results/
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retention-days: 7

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