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Han Wang
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Merge branch 'refact-auto-setattr' into refact-fitting-net
2 parents ea61141 + de8f156 commit ad83d98

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‎.devcontainer/README.md‎

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@@ -13,7 +13,7 @@ The following packages are installed into the Python environment `.venv`:
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- LAMMPS
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- MPICH
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- CMake
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- pre-commit (including hooks)
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- prek (including hooks)
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- Test packages including pytest
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- Doc packages including sphinx
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‎.devcontainer/build_py.sh‎

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@@ -5,4 +5,4 @@ SCRIPT_PATH=$(dirname $(realpath -s $0))
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cd ${SCRIPT_PATH}/..
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uv sync --dev --python 3.12 --extra cpu --extra torch --extra jax --extra lmp --extra test --extra docs
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pre-commit install
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prek install

‎.devcontainer/devcontainer.json‎

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@@ -6,7 +6,7 @@
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"features": {
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"ghcr.io/devcontainers/features/github-cli:1": {}
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},
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"postCreateCommand": ".devcontainer/build_py.sh && .devcontainer/download_libtorch.sh && .devcontainer/build_cxx.sh && pre-commit install-hooks",
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"postCreateCommand": ".devcontainer/build_py.sh && .devcontainer/download_libtorch.sh && .devcontainer/build_cxx.sh && prek install-hooks",
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"remoteEnv": {
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"PATH": "${containerEnv:PATH}:${containerWorkspaceFolder}/.venv/bin",
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"DP_ENABLE_PYTORCH": "1",

‎.github/ISSUE_TEMPLATE/bug-report.yml‎

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@@ -37,6 +37,7 @@ body:
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- docker
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- pip
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- Built from source
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- dp1s
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- Others (write below)
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validations:
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required: true

‎.github/workflows/build_cc.yml‎

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@@ -18,69 +18,69 @@ jobs:
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strategy:
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matrix:
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include:
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- variant: cpu
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dp_variant: cpu
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- variant: cuda120
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dp_variant: cuda
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- variant: rocm
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dp_variant: rocm
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- variant: clang
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dp_variant: clang
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- variant: cpu
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dp_variant: cpu
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- variant: cuda120
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dp_variant: cuda
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- variant: rocm
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dp_variant: rocm
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- variant: clang
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dp_variant: clang
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steps:
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.11'
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- uses: lukka/get-cmake@latest
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- run: python -m pip install uv
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- run: source/install/uv_with_retry.sh pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
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- run: |
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wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
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&& sudo dpkg -i cuda-keyring_1.0-1_all.deb \
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&& sudo apt-get update \
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&& sudo apt-get -y install cuda-cudart-dev-12-2 cuda-nvcc-12-2
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if: matrix.variant == 'cuda120'
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env:
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DEBIAN_FRONTEND: noninteractive
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- run: |
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echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/6.3/ jammy main' | sudo tee /etc/apt/sources.list.d/rocm.list \
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&& printf 'Package: *\nPin: release o=repo.radeon.com\nPin-Priority: 600' | sudo tee /etc/apt/preferences.d/rocm-pin-600 \
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&& curl -s https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add - \
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&& sudo apt-get update \
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&& sudo apt-get install -y rocm-dev hipcub-dev
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if: matrix.variant == 'rocm'
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- run: |
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source/install/build_cc.sh
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env:
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DP_VARIANT: ${{ matrix.dp_variant }}
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DOWNLOAD_TENSORFLOW: "FALSE"
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CMAKE_GENERATOR: Ninja
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if: matrix.variant != 'clang'
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- run: |
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source/install/build_cc.sh
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env:
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DP_VARIANT: cpu
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DOWNLOAD_TENSORFLOW: "FALSE"
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CC: clang
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CXX: clang++
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CMAKE_GENERATOR: Ninja
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if: matrix.variant == 'clang'
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- name: Test files exist
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run: |
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test -f dp/bin/dp_ipi &&
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test -f dp/lib/libdeepmd_cc.so &&
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test -f dp/lib/libdeepmd_c.so &&
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test -f dp/lib/libdeepmd_op.so &&
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test -f dp/lib/libdeepmd_ipi.so &&
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test -f dp/lib/libdeepmd_lmp.so &&
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test -f dp/lib/libdeepmd.so
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- uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: "3.11"
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- uses: lukka/get-cmake@latest
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- run: python -m pip install uv
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- run: source/install/uv_with_retry.sh pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
37+
- run: |
38+
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
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&& sudo dpkg -i cuda-keyring_1.0-1_all.deb \
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&& sudo apt-get update \
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&& sudo apt-get -y install cuda-cudart-dev-12-2 cuda-nvcc-12-2
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if: matrix.variant == 'cuda120'
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env:
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DEBIAN_FRONTEND: noninteractive
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- run: |
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echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/6.3/ jammy main' | sudo tee /etc/apt/sources.list.d/rocm.list \
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&& printf 'Package: *\nPin: release o=repo.radeon.com\nPin-Priority: 600' | sudo tee /etc/apt/preferences.d/rocm-pin-600 \
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&& curl -s https://repo.radeon.com/rocm/rocm.gpg.key | sudo apt-key add - \
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&& sudo apt-get update \
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&& sudo apt-get install -y rocm-dev hipcub-dev
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if: matrix.variant == 'rocm'
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- run: |
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source/install/build_cc.sh
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env:
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DP_VARIANT: ${{ matrix.dp_variant }}
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DOWNLOAD_TENSORFLOW: "FALSE"
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CMAKE_GENERATOR: Ninja
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if: matrix.variant != 'clang'
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- run: |
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source/install/build_cc.sh
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env:
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DP_VARIANT: cpu
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DOWNLOAD_TENSORFLOW: "FALSE"
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CC: clang
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CXX: clang++
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CMAKE_GENERATOR: Ninja
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if: matrix.variant == 'clang'
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- name: Test files exist
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run: |
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test -f dp/bin/dp_ipi &&
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test -f dp/lib/libdeepmd_cc.so &&
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test -f dp/lib/libdeepmd_c.so &&
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test -f dp/lib/libdeepmd_op.so &&
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test -f dp/lib/libdeepmd_ipi.so &&
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test -f dp/lib/libdeepmd_lmp.so &&
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test -f dp/lib/libdeepmd.so
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pass:
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name: Pass building C++
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needs: [buildcc]
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runs-on: ubuntu-latest
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if: always()
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steps:
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- name: Decide whether the needed jobs succeeded or failed
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uses: re-actors/alls-green@release/v1
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with:
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jobs: ${{ toJSON(needs) }}
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- name: Decide whether the needed jobs succeeded or failed
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uses: re-actors/alls-green@release/v1
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with:
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jobs: ${{ toJSON(needs) }}

‎.github/workflows/build_wheel.yml‎

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@@ -67,7 +67,7 @@ jobs:
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DP_VARIANT: ${{ matrix.dp_variant }}
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CUDA_VERSION: ${{ matrix.cuda_version }}
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DP_PKG_NAME: ${{ matrix.dp_pkg_name }}
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CIBW_BUILD_FRONTEND: 'build[uv]'
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CIBW_BUILD_FRONTEND: "build[uv]"
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- uses: actions/upload-artifact@v6
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with:
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name: cibw-cp${{ matrix.python }}-${{ matrix.platform_id }}-cu${{ matrix.cuda_version }}-${{ strategy.job-index }}
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- uses: actions/setup-python@v6
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name: Install Python
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with:
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python-version: '3.11'
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python-version: "3.11"
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- run: pip install dumb-pypi
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- run: |
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ls dist/packages > package_list.txt
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runs-on: ubuntu-latest
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if: always()
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steps:
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- name: Decide whether the needed jobs succeeded or failed
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uses: re-actors/alls-green@release/v1
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with:
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jobs: ${{ toJSON(needs) }}
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- name: Decide whether the needed jobs succeeded or failed
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uses: re-actors/alls-green@release/v1
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with:
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jobs: ${{ toJSON(needs) }}

‎.github/workflows/codeql.yml‎

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@@ -9,7 +9,7 @@ on:
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- "pre-commit-ci-update-config"
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pull_request:
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schedule:
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- cron: '45 2 * * 2'
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- cron: "45 2 * * 2"
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concurrency:
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group: ${{ github.workflow }}-${{ github.ref || github.run_id }}
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cancel-in-progress: true
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strategy:
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fail-fast: false
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matrix:
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language: [ 'c-cpp', 'javascript-typescript', 'python' ]
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language: ["c-cpp", "javascript-typescript", "python"]
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steps:
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- name: Checkout repository
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uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
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python-version: '3.11'
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cache: 'pip'
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if: matrix.language == 'c-cpp'
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- name: "Setup dependencies"
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if: matrix.language == 'c-cpp'
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run: |
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wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
43-
&& sudo dpkg -i cuda-keyring_1.0-1_all.deb \
44-
&& sudo apt-get update \
45-
&& sudo apt-get -y install cuda-cudart-dev-12-2 cuda-nvcc-12-2
46-
python -m pip install uv
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uv pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
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env:
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DEBIAN_FRONTEND: noninteractive
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# Initializes the CodeQL tools for scanning.
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- name: Initialize CodeQL
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uses: github/codeql-action/init@v4
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with:
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languages: ${{ matrix.language }}
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queries: security-extended,security-and-quality
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- name: "Run, Build Application using script"
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run: |
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source/install/build_cc.sh
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env:
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DP_VARIANT: cuda
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DOWNLOAD_TENSORFLOW: "FALSE"
62-
if: matrix.language == 'c-cpp'
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- name: Checkout repository
33+
uses: actions/checkout@v6
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- uses: actions/setup-python@v6
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with:
36+
python-version: "3.11"
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cache: "pip"
38+
if: matrix.language == 'c-cpp'
39+
- name: "Setup dependencies"
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if: matrix.language == 'c-cpp'
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run: |
42+
wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
43+
&& sudo dpkg -i cuda-keyring_1.0-1_all.deb \
44+
&& sudo apt-get update \
45+
&& sudo apt-get -y install cuda-cudart-dev-12-2 cuda-nvcc-12-2
46+
python -m pip install uv
47+
uv pip install --system --group pin_tensorflow_cpu --group pin_pytorch_cpu --torch-backend cpu
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env:
49+
DEBIAN_FRONTEND: noninteractive
50+
# Initializes the CodeQL tools for scanning.
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- name: Initialize CodeQL
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uses: github/codeql-action/init@v4
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with:
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languages: ${{ matrix.language }}
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queries: security-extended,security-and-quality
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- name: "Run, Build Application using script"
57+
run: |
58+
source/install/build_cc.sh
59+
env:
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DP_VARIANT: cuda
61+
DOWNLOAD_TENSORFLOW: "FALSE"
62+
if: matrix.language == 'c-cpp'
6363

64-
- name: Perform CodeQL Analysis
65-
uses: github/codeql-action/analyze@v4
66-
with:
67-
category: "/language:${{matrix.language}}"
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- name: Perform CodeQL Analysis
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uses: github/codeql-action/analyze@v4
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with:
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category: "/language:${{matrix.language}}"

‎.github/workflows/copilot-setup-steps.yml‎

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- name: Build Python package
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run: uv pip install -e .[cpu,test]
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- name: Install pre-commit tools
58-
run: uv tool install pre-commit
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- name: Install prek tools
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run: uv tool install prek
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60-
- name: Install pre-commit hooks
61-
run: pre-commit install --install-hooks
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- name: Install prek hooks
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run: prek install --install-hooks
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- name: Verify installation
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run: |

‎.github/workflows/labeler.yml‎

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name: "Pull Request Labeler"
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on:
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- pull_request_target
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jobs:
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triage:
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permissions:
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contents: read
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pull-requests: write
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runs-on: ubuntu-latest
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steps:
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- uses: actions/labeler@v6
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with:
14-
repo-token: "${{ secrets.GITHUB_TOKEN }}"
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name: "Pull Request Labeler"
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on:
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- pull_request_target
4+
5+
jobs:
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triage:
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permissions:
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contents: read
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pull-requests: write
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runs-on: ubuntu-latest
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steps:
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- uses: actions/labeler@v6
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with:
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repo-token: "${{ secrets.GITHUB_TOKEN }}"

‎.github/workflows/package_c.yml‎

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runs-on: ubuntu-latest
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if: always()
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steps:
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- name: Decide whether the needed jobs succeeded or failed
84-
uses: re-actors/alls-green@release/v1
85-
with:
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jobs: ${{ toJSON(needs) }}
83+
- name: Decide whether the needed jobs succeeded or failed
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uses: re-actors/alls-green@release/v1
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with:
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jobs: ${{ toJSON(needs) }}

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