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‎.github/workflows/ase_plugin_test.yml‎

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@@ -3,6 +3,10 @@ name: Atomic Simulation Environment (ASE) Plugin Test
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on:
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pull_request:
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defaults:
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run:
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shell: bash
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jobs:
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test:
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name: abacuslite
@@ -12,7 +16,7 @@ jobs:
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steps:
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- name: Checkout code
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uses: actions/checkout@v6
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uses: actions/checkout@v7
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- name: Set up Miniconda
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uses: conda-incubator/setup-miniconda@v4
@@ -33,15 +37,24 @@ jobs:
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cd interfaces/ASE_interface
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pip install .
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- name: Install external tools from toolchain
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run: |
42+
sudo apt update && sudo apt install -y xz-utils ninja-build
43+
cd toolchain
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./install_abacus_toolchain_new.sh --with-dftd4=install --dry-run -j8
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./scripts/stage4/install_stage4.sh
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cd ..
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- name: Configure & Build ABACUS (GNU)
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run: |
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git config --global --add safe.directory `pwd`
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export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
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export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
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export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
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export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
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source toolchain/install/setup
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rm -rf build
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cmake -B build
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cmake -B build -G Ninja
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cmake --build build -j2
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- name: Install and Soft Link ABACUS

‎.github/workflows/build_test_cmake.yml‎

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@@ -3,6 +3,10 @@ on:
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push:
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pull_request:
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defaults:
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run:
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shell: bash
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jobs:
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test:
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runs-on: ubuntu-latest
@@ -13,47 +17,64 @@ jobs:
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build_args: ""
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name: "Build with GNU toolchain"
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- tag: intel
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external_toolchain_args: "--with-intel"
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build_args: ""
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name: "Build with Intel toolchain"
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- tag: gnu
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build_args: "-DENABLE_LIBXC=1 -DENABLE_MLALGO=1 -DENABLE_LIBRI=1"
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external_toolchain_args: ""
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build_args: "-DENABLE_LIBXC=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON"
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name: "Build extra components with GNU toolchain"
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- tag: intel
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build_args: "-DENABLE_LIBXC=1 -DENABLE_PEXSI=1 -DENABLE_MLALGO=1 -DENABLE_LIBRI=1"
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external_toolchain_args: "--with-intel"
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build_args: "-DENABLE_LIBXC=ON -DENABLE_PEXSI=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON"
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name: "Build extra components with Intel toolchain"
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- tag: cuda
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build_args: "-DUSE_CUDA=1"
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external_toolchain_args: ""
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build_args: "-DUSE_CUDA=ON"
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name: "Build with CUDA support"
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- tag: gnu
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build_args: "-DENABLE_LCAO=0"
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external_toolchain_args: ""
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build_args: "-DENABLE_LCAO=OFF"
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name: "Build without LCAO"
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- tag: gnu
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build_args: "-DUSE_ELPA=0 "
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external_toolchain_args: ""
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build_args: "-DUSE_ELPA=OFF "
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name: "Build without ELPA"
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- tag: gnu
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build_args: "-DENABLE_MPI=0"
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external_toolchain_args: ""
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build_args: "-DENABLE_MPI=OFF"
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name: "Build without MPI"
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- tag: gnu
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build_args: "-DENABLE_MPI=0 -DENABLE_LCAO=0"
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external_toolchain_args: ""
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build_args: "-DENABLE_MPI=OFF -DENABLE_LCAO=OFF"
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name: "Build without LCAO and MPI"
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name: ${{ matrix.name }}
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container: ghcr.io/deepmodeling/abacus-${{ matrix.tag }}
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steps:
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- name: Checkout
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uses: actions/checkout@v6
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uses: actions/checkout@v7
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with:
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submodules: recursive
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- name: Install external tools from toolchain
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run: |
64+
sudo apt update && sudo apt install -y gfortran ninja-build xz-utils
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cd toolchain
66+
./install_abacus_toolchain_new.sh --with-dftd4=install --dry-run ${{matrix.external_toolchain_args}}
67+
./scripts/stage4/install_stage4.sh
68+
cd ..
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- name: Build
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run: |
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git config --global --add safe.directory `pwd`
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export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU32_DIST_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
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export PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU32_DIST_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
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export CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU32_DIST_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
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export CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
77+
source toolchain/install/setup
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rm -rf build
58-
cmake -B build ${{ matrix.build_args }}
59-
cmake --build build -j2
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cmake -B build -G Ninja ${{ matrix.build_args }}
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cmake --build build -j $(nproc)

‎.github/workflows/build_test_makefile.yml‎

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push:
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pull_request:
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defaults:
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run:
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shell: bash
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jobs:
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test:
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runs-on: ubuntu-latest
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container: ghcr.io/deepmodeling/abacus-${{ matrix.tag }}
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steps:
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- name: Checkout
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uses: actions/checkout@v6
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uses: actions/checkout@v7
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- name: Build
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run: |
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export I_MPI_CXX=icpx

‎.github/workflows/coverage.yml‎

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@@ -5,33 +5,57 @@ on:
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push:
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tags:
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- 'v*'
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defaults:
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run:
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shell: bash
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jobs:
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test-coverage:
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name: Generate Coverage Report
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runs-on: X64
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container: ghcr.io/deepmodeling/abacus-gnu
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steps:
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- name: Checkout
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uses: actions/checkout@v6
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uses: actions/checkout@v7
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with:
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submodules: recursive
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- name: Install Perl Dependencies and Coverage Tools
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run: |
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apt update && apt install -y curl jq ca-certificates python3-pip
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apt install -y lcov perl-modules
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apt install -y libcapture-tiny-perl libdatetime-perl libjson-perl libperlio-gzip-perl
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sudo apt update
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sudo apt install -y \
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curl \
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jq \
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ca-certificates \
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python3-pip \
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xz-utils \
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ninja-build \
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lcov \
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perl-modules \
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libcapture-tiny-perl \
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libdatetime-perl \
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libjson-perl \
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libperlio-gzip-perl
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lcov --version
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- name: Install external tools from toolchain
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run: |
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cd toolchain
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./install_abacus_toolchain_new.sh --with-dftd4=install --dry-run -j8
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./scripts/stage4/install_stage4.sh
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cd ..
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- name: Building with Coverage
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run: |
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source toolchain/install/setup
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rm -rf build/
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rm -f CMakeCache.txt
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mkdir -p build
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chmod -R 755 build/
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cmake -B build \
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cmake -B build -G Ninja \
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-DENABLE_COVERAGE=ON \
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-DBUILD_TESTING=ON \
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-DENABLE_MLALGO=ON \

‎.github/workflows/cuda.yml‎

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workflow_dispatch:
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pull_request:
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defaults:
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run:
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shell: bash
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concurrency:
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group: ${{ github.workflow }}-${{ github.ref }}
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cancel-in-progress: true
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jobs:
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test:
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name: Test on CUDA Build
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runs-on: nvidia
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runs-on: gpu
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if: github.repository_owner == 'deepmodeling'
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container:
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image: ghcr.io/deepmodeling/abacus-cuda
@@ -21,20 +25,28 @@ jobs:
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steps:
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- name: Checkout
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uses: actions/checkout@v6
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uses: actions/checkout@v7
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with:
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submodules: recursive
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- name: Install Ccache
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run: |
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sudo apt-get update
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sudo apt-get install -y ccache
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sudo apt-get install -y ccache xz-utils ninja-build
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- name: Install external tools from toolchain
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run: |
39+
cd toolchain
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./install_abacus_toolchain_new.sh --with-dftd4=install --dry-run -j8
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./scripts/stage4/install_stage4.sh
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cd ..
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- name: Configure & Build
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run: |
3546
nvidia-smi
47+
source toolchain/install/setup
3648
rm -rf build
37-
cmake -B build -DUSE_CUDA=ON -DBUILD_TESTING=ON
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cmake -B build -G Ninja -DUSE_CUDA=ON -DBUILD_TESTING=ON
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cmake --build build -j4
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cmake --install build
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‎.github/workflows/devcontainer.yml‎

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- 'v*'
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workflow_dispatch:
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defaults:
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run:
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shell: bash
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jobs:
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build_container_and_push:
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runs-on: X64
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sudo find ${{ github.workspace }} -mindepth 1 -delete
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- name: Checkout
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uses: actions/checkout@v6
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uses: actions/checkout@v7
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- name: Docker meta
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id: meta

‎.github/workflows/doxygen.yml‎

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# Allows you to run this workflow manually from the Actions tab
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workflow_dispatch:
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defaults:
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run:
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shell: bash
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# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages
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permissions:
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contents: read
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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@v6
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uses: actions/checkout@v7
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- name: Install Doxygen
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run: sudo apt-get install doxygen graphviz -y

‎.github/workflows/dynamic.yml‎

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- cron: '0 16 * * 0'
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workflow_dispatch:
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defaults:
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run:
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shell: bash
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jobs:
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test:
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name: Dynamic analysis
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container: ghcr.io/deepmodeling/abacus-gnu
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steps:
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- name: Checkout
16-
uses: actions/checkout@v6
20+
uses: actions/checkout@v7
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- name: Install external tools from toolchain
22+
run: |
23+
sudo apt update && sudo apt install -y xz-utils ninja-build
24+
cd toolchain
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./install_abacus_toolchain_new.sh --with-dftd4=install --dry-run -j8
26+
./scripts/stage4/install_stage4.sh
27+
cd ..
1728
- name: Building
1829
run: |
19-
cmake -B build -DENABLE_ASAN=1 -DENABLE_MLALGO=1 -DENABLE_LIBXC=1
30+
source toolchain/install/setup
31+
cmake -B build -G Ninja -DENABLE_ASAN=ON -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON
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cmake --build build -j8
2133
cmake --install build
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- name: Testing

‎.github/workflows/interface.yml‎

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@@ -3,6 +3,10 @@ name: interface
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on:
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workflow_dispatch:
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defaults:
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run:
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shell: bash
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jobs:
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wannier-interface:
812
name: "wannier interface — ${{ matrix.name }}"
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steps:
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- name: Checkout repository
33-
uses: actions/checkout@v6
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uses: actions/checkout@v7
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- name: Set up Python 3.10
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uses: actions/setup-python@v6

‎.github/workflows/mirror_gitee.yml‎

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@@ -2,6 +2,10 @@ name: Mirror to Gitee Repository
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on: [ push, delete, create ]
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defaults:
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run:
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shell: bash
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# Ensures that only one mirror task will run at a time.
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concurrency:
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group: git-mirror

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