Feature: Add supersine electric fields and refactor RT-TDDFT field handling #9780
Workflow file for this run
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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' | |
| 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: Install CI tools | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get install -y ccache xz-utils ninja-build pkg-config | |
| - 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 "$(nproc)" | |
| cmake --install build | |
| - name: Module_LCAO CUDA Unittests | |
| env: | |
| GTEST_COLOR: 'yes' | |
| OMP_NUM_THREADS: '2' | |
| run: | | |
| ctest --test-dir build -V --timeout 1700 -R '^(MODULE_LCAO_tddft_radial_interpolation_cuda_test|MODULE_LCAO_tddft_snap_psibeta_half_test)$' | |
| - 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 |