Refactor hsolver: DiagoIterAssist takes H|psi>/S|psi> functors #10497
Workflow file for this run
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| name: CUDA Test | |
| on: | |
| workflow_dispatch: | |
| pull_request: | |
| push: | |
| branches: | |
| - develop | |
| 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' | |
| container: | |
| image: ghcr.io/deepmodeling/abacus-cuda | |
| options: --gpus all | |
| env: | |
| CCACHE_DIR: ${{ github.workspace }}/.ccache | |
| CCACHE_BASEDIR: ${{ github.workspace }} | |
| CCACHE_COMPRESS: "true" | |
| CCACHE_MAXSIZE: 8G | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v7.0.1 | |
| with: | |
| submodules: recursive | |
| - name: Install CI tools | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y ccache xz-utils ninja-build pkg-config | |
| - name: Calculate compiler cache fingerprint | |
| id: compiler | |
| run: | | |
| fingerprint="$({ c++ --version; nvcc --version; ccache --version; } | sha256sum | cut -d' ' -f1)" | |
| echo "fingerprint=${fingerprint}" >> "${GITHUB_OUTPUT}" | |
| - name: Restore compiler cache | |
| uses: actions/cache@v4 | |
| with: | |
| path: ${{ env.CCACHE_DIR }} | |
| key: abacus-cuda-ccache-v1-${{ runner.os }}-${{ runner.arch }}-${{ steps.compiler.outputs.fingerprint }}-${{ github.sha }} | |
| restore-keys: | | |
| abacus-cuda-ccache-v1-${{ runner.os }}-${{ runner.arch }}-${{ steps.compiler.outputs.fingerprint }}- | |
| - name: Prepare compiler cache | |
| run: | | |
| mkdir -p "${CCACHE_DIR}" | |
| ccache --set-config="max_size=${CCACHE_MAXSIZE}" | |
| ccache --zero-stats | |
| - 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: 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 "$(nproc)" | |
| cmake --install build | |
| - name: Report compiler cache | |
| if: always() | |
| run: | | |
| ccache --show-stats | |
| ccache --show-stats >> "${GITHUB_STEP_SUMMARY}" | |
| - 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)$' | |
| - name: Test 11_PW_GPU | |
| run: | | |
| cd tests/11_PW_GPU | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 12_NAO_Gamma_GPU | |
| run: | | |
| cd tests/12_NAO_Gamma_GPU | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 13_NAO_multik_GPU | |
| run: | | |
| cd tests/13_NAO_multik_GPU | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 02_NAO_Gamma on GPU | |
| run: | | |
| cd tests/02_NAO_Gamma | |
| find . -name INPUT | while read f; do | |
| if grep -qE '^[[:space:]]*device[[:space:]]+' "$f"; then | |
| sed -i -E 's/^[[:space:]]*device[[:space:]]+.*/device gpu/' "$f" | |
| else | |
| echo "device gpu" >> "$f" | |
| fi | |
| done | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 03_NAO_multik on GPU | |
| run: | | |
| cd tests/03_NAO_multik | |
| find . -name INPUT | while read f; do | |
| if grep -qE '^[[:space:]]*device[[:space:]]+' "$f"; then | |
| sed -i -E 's/^[[:space:]]*device[[:space:]]+.*/device gpu/' "$f" | |
| else | |
| echo "device gpu" >> "$f" | |
| fi | |
| done | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 15_rtTDDFT_GPU | |
| run: | | |
| cd tests/15_rtTDDFT_GPU | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 16_SDFT_GPU | |
| run: | | |
| cd tests/16_SDFT_GPU | |
| bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt | |
| - name: Test 01_PW on GPU | |
| run: | | |
| cd tests/01_PW | |
| find . -name INPUT | while read f; do | |
| if grep -q "^device" "$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 |