abacus-develop/.github/workflows/cuda.yml at 0a25b1d4ec2d3f0ef885251994287102c4b43d1c · deepmodeling/abacus-develop · GitHub

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name: CUDA Test

on:
  workflow_dispatch:
  pull_request:

defaults:
  run:
    shell: bash

concurrency:
  group: ${{ github.workflow }}-${{ github.ref }}
  cancel-in-progress: true

jobs:
  test:
    name: Test on CUDA Build
    runs-on: gpu
    if: github.repository_owner == 'deepmodeling'
    env:
      CCACHE_BASEDIR: ${{ github.workspace }}
      CCACHE_MAXSIZE: 5G
    container:
      image: ghcr.io/deepmodeling/abacus-cuda
      volumes:
        - /tmp/ccache:/github/home/.ccache
      options: --gpus all

    steps:
      - name: Checkout
        uses: actions/checkout@v7.0.1
        with:
          submodules: recursive

      - name: Report runner info
        run: |
          echo "runner_name=$RUNNER_NAME"
          case "$RUNNER_NAME" in
            gpu-runner-*) echo "runner_type=pod" ;;
            *)            echo "runner_type=vm" ;;
          esac

      - name: Install CI tools
        run: |
          sudo apt-get update
          sudo apt-get install -y ccache xz-utils ninja-build pkg-config zstd

      - name: Install external tools from toolchain
        run: |
          cd toolchain
          ./install_abacus_toolchain_new.sh --with-dftd4=install --dry-run -j8
          ./scripts/stage4/install_stage4.sh
          cd ..

      - name: Restore ccache
        id: ccache
        if: startsWith(runner.name, 'gpu-runner-')
        uses: actions/cache/restore@v4
        with:
          path: /tmp/ccache.tar.zst
          key: ccache-cuda-${{ github.sha }}
          restore-keys: |
            ccache-cuda-

      - name: Unpack ccache
        if: steps.ccache.outputs.cache-hit == 'true'
        run: |
          sudo mkdir -p /github/home/.ccache
          sudo tar -I zstd -xf /tmp/ccache.tar.zst -C /github/home
          sudo chown -R $(whoami) /github/home/.ccache

      - name: ccache stats (before build)
        run: |
          ccache --zero-stats || true
          ccache -s

      - name: Configure & Build
        run: |
          nvidia-smi
          source toolchain/install/setup
          rm -rf build
          cmake -B build -G Ninja -DUSE_CUDA=ON -DBUILD_TESTING=ON -DENABLE_FLOAT_FFTW=ON \
            -DCMAKE_CUDA_ARCHITECTURES=70
          cmake --build build -j "$(nproc)"
          cmake --install build

      - name: ccache stats (after build)
        if: always()
        run: ccache -s

      - name: Pack ccache
        if: always()
        run: tar -I 'zstd -T0' -cf /tmp/ccache.tar.zst -C /github/home .ccache

      - name: Save ccache
        if: always()
        uses: actions/cache/save@v4
        with:
          path: /tmp/ccache.tar.zst
          key: ccache-cuda-${{ github.sha }}

      - name: Module_LCAO CUDA Unittests
        env:
          GTEST_COLOR: 'yes'
          OMP_NUM_THREADS: '2'
        run: |
          ctest --test-dir build -V --timeout 1700 -R '^(MODULE_LCAO_tddft_radial_interpolation_cuda_test|MODULE_LCAO_tddft_snap_psibeta_half_test)$'

      - name: Test 11_PW_GPU
        run: |
          cd tests/11_PW_GPU
          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

      - name: Test 12_NAO_Gamma_GPU
        run: |
          cd tests/12_NAO_Gamma_GPU
          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

      - name: Test 13_NAO_multik_GPU
        run: |
          cd tests/13_NAO_multik_GPU
          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

      - name: Test 15_rtTDDFT_GPU
        run: |
          cd tests/15_rtTDDFT_GPU
          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

      - name: Test 16_SDFT_GPU
        run: |
          cd tests/16_SDFT_GPU
          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt

      - name: Test 01_PW on GPU
        run: |
          cd tests/01_PW
          find . -name INPUT | while read f; do
              if grep -q "^device" "$f"; then
                  sed -i 's/^device.*/device    gpu/' "$f"
              else
                  echo "device    gpu" >> "$f"
              fi
          done
          bash ../integrate/Autotest.sh -n 1 -a abacus -f CASES_GPU.txt