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Merge branch 'abacusmodeling:develop' into develop
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‎.github/workflows/cuda.yml‎

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name: CUDA Test
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on:
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workflow_dispatch:
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jobs:
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start-runner:
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name: Start self-hosted EC2 runner
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runs-on: ubuntu-latest
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outputs:
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label: ${{ steps.start-ec2-runner.outputs.label }}
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ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }}
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steps:
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- name: Configure AWS credentials
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uses: aws-actions/configure-aws-credentials@v1
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with:
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aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
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aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
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aws-region: us-east-2
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- name: Start EC2 runner
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id: start-ec2-runner
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uses: machulav/ec2-github-runner@v2
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with:
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mode: start
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github-token: ${{ secrets.PAT }}
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ec2-image-id: ami-04cd9fec4a7a39019
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ec2-instance-type: g4dn.xlarge
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subnet-id: subnet-72d3e53e
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security-group-id: sg-06b0c93122c08aeab
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test:
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name: Do the job on the runner
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needs: start-runner # required to start the main job when the runner is ready
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runs-on: ${{ needs.start-runner.outputs.label }} # run the job on the newly created runner
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container:
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image: ghcr.io/deepmodeling/abacus-development-kit:cuda
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options: --gpus all
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steps:
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- name: Checkout
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uses: actions/checkout@v3
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- name: Build cuSolver
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run: |
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nvidia-smi
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cmake -B build -DUSE_CUSOLVER_LCAO=ON
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cmake --build build -j4
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cmake --install build
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cmake -B build -DBUILD_TESTING=ON
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cmake --build build -j4 --target hsolver_diago
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- name: Test e2e
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run: |
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export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/local/cuda/lib64
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cd tests/integrate
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echo "ks_solver cusolver" >> ./270_NO_MD_2O/INPUT
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./Autotest.sh -r 270_NO_MD_2O
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- name: Test UT
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run: |
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cd source/src_pdiag/test/
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cp ../../../build/source/src_pdiag/test/hsolver_diago .
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./hsolver_diago
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bash diago_parallel_test.sh
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- name: Test performance
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run: |
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cd examples/performance
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ls -d P1*lcao* > allcase
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sed -i '/ks_solver/d' P1*lcao*/INPUT
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sed -i '$a ks_solver cusolver' P1*lcao*/INPUT
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bash run.sh
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cat sumall.dat
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stop-runner:
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name: Stop self-hosted EC2 runner
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needs:
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- start-runner # required to get output from the start-runner job
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- test # required to wait when the main job is done
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runs-on: ubuntu-latest
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if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs
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steps:
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- name: Configure AWS credentials
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uses: aws-actions/configure-aws-credentials@v1
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with:
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aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
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aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
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aws-region: us-east-2
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- name: Stop EC2 runner
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uses: machulav/ec2-github-runner@v2
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with:
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mode: stop
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github-token: ${{ secrets.PAT }}
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label: ${{ needs.start-runner.outputs.label }}
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ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }}

‎.github/workflows/container.yml‎ renamed to ‎.github/workflows/devcontainer.yml‎

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jobs:
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build_container_and_push:
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runs-on: ubuntu-latest
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if: github.repository_owner == 'deepmodeling'
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strategy:
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matrix:
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dockerfile: ["gnu","intel","cuda"]
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username: ${{ github.actor }}
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password: ${{ secrets.GITHUB_TOKEN }}
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- name: Login to Aliyun Registry
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uses: docker/login-action@v1
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with:
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registry: ${{ secrets.DP_HARBOR_REGISTRY }}
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username: ${{ secrets.DP_HARBOR_USERNAME }}
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password: ${{ secrets.DP_HARBOR_PASSWORD }}
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- name: Build and Push Container
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uses: docker/build-push-action@v2
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with:
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tags: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.dockerfile }}
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tags: |
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ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.dockerfile }}
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${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus-${{ matrix.dockerfile }}:latest
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file: Dockerfile.${{ matrix.dockerfile }}
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cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{matrix.dockerfile}}
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cache-to: type=inline

‎.github/workflows/image.yml‎

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name: Build Image
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on:
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workflow_dispatch:
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push:
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tags:
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- 'v*'
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jobs:
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build_container_and_push:
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runs-on: ubuntu-latest
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if: github.repository_owner == 'deepmodeling'
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steps:
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- name: Checkout
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uses: actions/checkout@v3
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- name: Docker meta
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id: meta
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uses: docker/metadata-action@v4
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with:
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images: |
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ghcr.io/${{ github.repository_owner }}/abacus
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${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus
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tags: type=semver,pattern={{version}}
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- name: Setup Docker Buildx
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uses: docker/setup-buildx-action@v1
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- name: Login to GitHub Container Registry
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uses: docker/login-action@v1
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with:
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registry: ghcr.io
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username: ${{ github.actor }}
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password: ${{ secrets.GITHUB_TOKEN }}
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- name: Login to Aliyun Registry
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uses: docker/login-action@v1
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with:
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registry: ${{ secrets.DP_HARBOR_REGISTRY }}
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username: ${{ secrets.DP_HARBOR_USERNAME }}
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password: ${{ secrets.DP_HARBOR_PASSWORD }}
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- name: Build and Push Container
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uses: docker/build-push-action@v2
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with:
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tags: ${{ steps.meta.outputs.tags }}
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file: Dockerfile
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push: ${{ github.event_name == 'push' }}
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labels: ${{ steps.meta.outputs.labels }}

‎.github/workflows/performance.yml‎

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name: Performance test
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on:
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workflow_dispatch:
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jobs:
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test:
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name: Performance test
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runs-on: self-hosted
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strategy:
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matrix:
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tag: ["gnu", "intel"]
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if: github.repository_owner == 'deepmodeling'
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container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.tag }}
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timeout-minutes: 2880
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steps:
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- name: Checkout
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uses: actions/checkout@v3
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- name: Install Requirements
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run: |
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apt install -y time
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- name: Build
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run: |
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cmake -B build -DENABLE_LIBXC=ON
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cmake --build build -j16
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cmake --install build
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- name: Test
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run: |
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test -e /opt/intel/oneapi/setvars.sh && . /opt/intel/oneapi/setvars.sh
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cd examples/performance/
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bash run.sh
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- name: Show Result
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run: |
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cat examples/performance/sumall.dat

‎.github/workflows/test.yml‎

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ref: "refs/pull/${{ github.event.number }}/merge"
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- name: Build
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run: |
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cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON
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cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON
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cmake --build build -j8
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cmake --install build
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- name: Test

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