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Merge pull request #145 from dyzheng/v2.2.3
V2.2.3
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| Original file line number | Diff line number | Diff line change |
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| name: CUDA Test | ||
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| on: | ||
| workflow_dispatch: | ||
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| jobs: | ||
| start-runner: | ||
| name: Start self-hosted EC2 runner | ||
| runs-on: ubuntu-latest | ||
| outputs: | ||
| label: ${{ steps.start-ec2-runner.outputs.label }} | ||
| ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }} | ||
| steps: | ||
| - name: Configure AWS credentials | ||
| uses: aws-actions/configure-aws-credentials@v1 | ||
| with: | ||
| aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }} | ||
| aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }} | ||
| aws-region: us-east-2 | ||
| - name: Start EC2 runner | ||
| id: start-ec2-runner | ||
| uses: machulav/ec2-github-runner@v2 | ||
| with: | ||
| mode: start | ||
| github-token: ${{ secrets.PAT }} | ||
| ec2-image-id: ami-04cd9fec4a7a39019 | ||
| ec2-instance-type: g4dn.xlarge | ||
| subnet-id: subnet-72d3e53e | ||
| security-group-id: sg-06b0c93122c08aeab | ||
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| test: | ||
| name: Do the job on the runner | ||
| needs: start-runner # required to start the main job when the runner is ready | ||
| runs-on: ${{ needs.start-runner.outputs.label }} # run the job on the newly created runner | ||
| container: | ||
| image: ghcr.io/deepmodeling/abacus-development-kit:cuda | ||
| options: --gpus all | ||
| steps: | ||
| - name: Checkout | ||
| uses: actions/checkout@v3 | ||
| - name: Build cuSolver | ||
| run: | | ||
| nvidia-smi | ||
| cmake -B build -DUSE_CUSOLVER_LCAO=ON | ||
| cmake --build build -j4 | ||
| cmake --install build | ||
| - name: Test | ||
| run: | | ||
| export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/local/cuda/lib64 | ||
| cd tests/integrate | ||
| echo "ks_solver cusolver" >> ./270_NO_MD_2O/INPUT | ||
| ./Autotest.sh -r 270_NO_MD_2O | ||
| stop-runner: | ||
| name: Stop self-hosted EC2 runner | ||
| needs: | ||
| - start-runner # required to get output from the start-runner job | ||
| - test # required to wait when the main job is done | ||
| runs-on: ubuntu-latest | ||
| if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs | ||
| steps: | ||
| - name: Configure AWS credentials | ||
| uses: aws-actions/configure-aws-credentials@v1 | ||
| with: | ||
| aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }} | ||
| aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }} | ||
| aws-region: us-east-2 | ||
| - name: Stop EC2 runner | ||
| uses: machulav/ec2-github-runner@v2 | ||
| with: | ||
| mode: stop | ||
| github-token: ${{ secrets.PAT }} | ||
| label: ${{ needs.start-runner.outputs.label }} | ||
| ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }} |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,42 @@ | ||
| name: Build Image | ||
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| on: | ||
| push: | ||
| branches: | ||
| - develop | ||
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| jobs: | ||
| build_container_and_push: | ||
| runs-on: ubuntu-latest | ||
| if: github.repository_owner == 'deepmodeling' | ||
| steps: | ||
| - name: Checkout | ||
| uses: actions/checkout@v3 | ||
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| - name: Setup Docker Buildx | ||
| uses: docker/setup-buildx-action@v1 | ||
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| - name: Login to GitHub Container Registry | ||
| uses: docker/login-action@v1 | ||
| with: | ||
| registry: ghcr.io | ||
| username: ${{ github.actor }} | ||
| password: ${{ secrets.GITHUB_TOKEN }} | ||
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| - name: Login to Aliyun Registry | ||
| uses: docker/login-action@v1 | ||
| with: | ||
| registry: ${{ secrets.DP_HARBOR_REGISTRY }} | ||
| username: ${{ secrets.DP_HARBOR_USERNAME }} | ||
| password: ${{ secrets.DP_HARBOR_PASSWORD }} | ||
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| - name: Build and Push Container | ||
| uses: docker/build-push-action@v2 | ||
| with: | ||
| tags: | | ||
| ghcr.io/${{ github.repository_owner }}/abacus:latest | ||
| ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus:latest | ||
| file: Dockerfile | ||
| cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus:latest | ||
| cache-to: type=inline | ||
| push: true |
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,34 @@ | ||
| name: Performance test | ||
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| on: | ||
| workflow_dispatch: | ||
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| jobs: | ||
| test: | ||
| name: Performance test | ||
| runs-on: self-hosted | ||
| strategy: | ||
| matrix: | ||
| tag: ["gnu", "intel"] | ||
| if: github.repository_owner == 'deepmodeling' | ||
| container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.tag }} | ||
| timeout-minutes: 2880 | ||
| steps: | ||
| - name: Checkout | ||
| uses: actions/checkout@v3 | ||
| - name: Install Requirements | ||
| run: | | ||
| apt install -y time | ||
| - name: Build | ||
| run: | | ||
| cmake -B build -DENABLE_LIBXC=ON | ||
| cmake --build build -j16 | ||
| cmake --install build | ||
| - name: Test | ||
| run: | | ||
| . /opt/intel/oneapi/setvars.sh 2> /dev/null || : | ||
| cd examples/performance/ | ||
| bash run.sh | ||
| - name: Show Result | ||
| run: | | ||
| cat examples/performance/sumall.dat |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,17 @@ | ||
| # To build this Dockerfile, run `docker build -t abacus - < Dockerfile`. | ||
| # Pull image with `docker pull ghcr.io/deepmodeling/abacus:latest`. | ||
| FROM ubuntu:latest | ||
| RUN apt update && apt install -y --no-install-recommends libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc time sudo vim git | ||
| # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'. | ||
| RUN GIT_SSL_NO_VERIFY=true git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && cd abacus-develop && cmake -B build && cmake --build build -j`nproc` && cmake --install build && cd .. && rm -rf abacus-develop | ||
| # If you have trouble cloning repo, replace "github.com" with "gitee.com". | ||
| ENV OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_btl_vader_single_copy_mechanism=none | ||
| CMD mpirun --use-hwthread-cpus abacus | ||
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| # To run ABACUS built by this image with all available threads, execute `docker run -v <host>:<wd> -w <wd/input> abacus`. | ||
| # Replace '<host>' with the path to all files(including pseudopotential files), '<wd>' with a path to working directory, and '<wd/input>' with the path to input folder(containing 'INPUT', 'STRU', etc.). | ||
| # e.g. after clone the repo to `$HOME` and pulled this image, execute `docker run -v ~/abacus-develop/tests/integrate:/workspace -w /workspace/101_PW_15_f_pseudopots abacus`. | ||
| # To run ABACUS with a given MPI process number, execute `docker run -v <host>:<wd> -w <wd/input> -it --entrypoint mpirun abacus -np <processes> abacus`. Note: the first "abacus" is the name of the image, the second "abacus" is the name of the executable file. Do not use '--cpus' flag of 'docker run' to specify the number of processes. | ||
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| # To use this image as developing environment, execute `docker run -it --entrypoint /bin/bash abacus`. | ||
| # Please refer to https://docs.docker.com/engine/reference/commandline/run/ for more details. |
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| Original file line number | Diff line number | Diff line change |
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| @@ -1,6 +1,6 @@ | ||
| FROM ghcr.io/deepmodeling/abacus-development-kit:gnu | ||
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| RUN wget https://developer.download.nvidia.com/compute/cuda/11.4.2/local_installers/cuda_11.4.2_470.57.02_linux.run --no-check-certificate --quiet \ | ||
| && sh cuda_11.4.2_470.57.02_linux.run --toolkit --silent \ | ||
| && rm cuda_11.4.2_470.57.02_linux.run | ||
| RUN wget https://developer.download.nvidia.com/compute/cuda/11.7.0/local_installers/cuda_11.7.0_515.43.04_linux.run --no-check-certificate --quiet \ | ||
| && sh cuda_11.7.0_515.43.04_linux.run --toolkit --silent \ | ||
| && rm cuda_11.7.0_515.43.04_linux.run | ||
| ENV PATH=/usr/local/cuda/bin:$PATH |
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