add refined code

.clang-format

@@ -1,4 +1,5 @@
 ---
 BasedOnStyle: Google
 BinPackParameters: false
+InsertBraces: true
 ...

.gitattributes

@@ -0,0 +1,2 @@
+# do not show up detailed difference on GitHub
+source/3rdparty/* linguist-generated=true

.github/labeler.yml

@@ -1,11 +1,12 @@
 Python:
 - deepmd/**/*
+- deepmd_cli/**/*
 - source/tests/**/*
 Docs: doc/**/*
 Examples: examples/**/*
 Core: source/lib/**/*
-CUDA: source/lib/src/cuda/**/*
-ROCM: source/lib/src/rocm/**/*
+CUDA: source/lib/src/gpu/**/*
+ROCM: source/lib/src/gpu/**/*
 OP: source/op/**/*
 C++: source/api_cc/**/*
 C: source/api_c/**/*

.github/release.yml

@@ -0,0 +1,34 @@
+changelog:
+  exclude:
+    authors:
+      - app/pre-commit-ci
+      - app/dependabot
+  categories:
+    - title: Breaking Changes
+      labels:
+        - "breaking change"
+    - title: New Features
+      labels:
+        - "new feature"
+    - title: Enhancement
+      labels:
+        - enhancement
+    - title: Documentation
+      labels:
+        # automatically added
+        - Docs
+        # for docs outside the doc directory
+        - "other docs"
+      exclude:
+        labels:
+          - build
+          - bug
+    - title: Build and release
+      labels:
+        - build
+    - title: Bug fixings
+      labels:
+        - bug
+    - title: Other Changes
+      labels:
+        - "*"

.github/workflows/build_cc.yml

@@ -20,20 +20,24 @@ jobs:
         - variant: clang
           dp_variant: clang
     steps:
-    - uses: actions/checkout@v3
-      with:
-        submodules: true
+    - uses: actions/checkout@v4
     - uses: actions/setup-python@v4
       with:
         python-version: '3.11'
+        cache: 'pip'
+    - uses: lukka/get-cmake@latest
     - run: python -m pip install tensorflow
-    - run: sudo apt-get update && sudo apt-get install -y nvidia-cuda-toolkit
+    - run: |
+         wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
+         && sudo dpkg -i cuda-keyring_1.0-1_all.deb \
+         && sudo apt-get update \
+         && sudo apt-get -y install cuda-cudart-dev-11-8 cuda-nvcc-11-8
       if: matrix.variant == 'cuda'
     - run: |
          wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64/cuda-keyring_1.0-1_all.deb \
          && sudo dpkg -i cuda-keyring_1.0-1_all.deb \
          && sudo apt-get update \
-         && sudo apt-get -y install cuda-12-0
+         && sudo apt-get -y install cuda-cudart-dev-12-0 cuda-nvcc-12-0
       if: matrix.variant == 'cuda120'
       env:
         DEBIAN_FRONTEND: noninteractive
@@ -44,19 +48,19 @@ jobs:
          && sudo apt-get update \
          && sudo apt-get install -y rocm-dev hipcub-dev
       if: matrix.variant == 'rocm'
-    - run: sudo apt-get update && sudo apt-get install -y clang
-      if: matrix.variant == 'clang'
     - run: source/install/build_cc.sh
       env:
         DP_VARIANT: ${{ matrix.dp_variant }}
         DOWNLOAD_TENSORFLOW: "FALSE"
+        CMAKE_GENERATOR: Ninja
       if: matrix.variant != 'clang'
     - run: source/install/build_cc.sh
       env:
         DP_VARIANT: cpu
         DOWNLOAD_TENSORFLOW: "FALSE"
         CC: clang
         CXX: clang++
+        CMAKE_GENERATOR: Ninja
       if: matrix.variant == 'clang'
     - name: Test files exist
       run: |

.github/workflows/build_wheel.yml

@@ -5,8 +5,24 @@ on:
   pull_request:
 
 jobs:
+  determine-arm64-runner:
+    runs-on: ubuntu-latest
+    permissions: read-all
+    outputs:
+      runner: ${{ steps.set-runner.outputs.runner }}
+    steps:
+      - name: Determine which runner to use for ARM64 build
+        id: set-runner
+        run: |
+          if [ "${{ github.repository_owner }}" == "deepmodeling" ]; then
+            echo "runner=[\"Linux\",\"ARM64\"]" >> $GITHUB_OUTPUT
+          else
+            echo "runner=\"ubuntu-latest\"" >> $GITHUB_OUTPUT
+          fi
+
   build_wheels:
     name: Build wheels for cp${{ matrix.python }}-${{ matrix.platform_id }}
+    needs: determine-arm64-runner
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
@@ -22,27 +38,31 @@ jobs:
             python: 311
             platform_id: macosx_x86_64
             dp_variant: cpu
+          # macos-arm64
+          - os: macos-latest
+            python: 311
+            platform_id: macosx_arm64
+            dp_variant: cpu
           # win-64
           - os: windows-2019
             python: 311
             platform_id: win_amd64
             dp_variant: cpu
           # linux-aarch64
-          - os: ubuntu-latest
+          - os: ${{ fromJson(needs.determine-arm64-runner.outputs.runner) }}
             python: 310
             platform_id: manylinux_aarch64
             dp_variant: cpu
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         with:
-          submodules: true
           # https://github.com/pypa/setuptools_scm/issues/480
           fetch-depth: 0
-      - uses: docker/setup-qemu-action@v2
+      - uses: docker/setup-qemu-action@v3
         name: Setup QEMU
-        if: matrix.platform_id == 'manylinux_aarch64'
+        if: matrix.platform_id == 'manylinux_aarch64' && matrix.os == 'ubuntu-latest'
       - name: Build wheels
-        uses: pypa/cibuildwheel@v2.12.3
+        uses: pypa/cibuildwheel@v2.16
         env:
           CIBW_BUILD_VERBOSITY: 1
           CIBW_ARCHS: all
@@ -55,13 +75,14 @@ jobs:
     name: Build source distribution
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         with:
-          submodules: true
+          fetch-depth: 0
       - uses: actions/setup-python@v4
         name: Install Python
         with:
           python-version: '3.11'
+          cache: 'pip'
       - run: python -m pip install build
       - name: Build sdist
         run: python -m build --sdist
@@ -89,32 +110,67 @@ jobs:
     needs: [build_wheels]
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - uses: actions/download-artifact@v3
         with:
           name: artifact
           path: source/install/docker/dist
       - name: Log in to the Container registry
-        uses: docker/login-action@f4ef78c080cd8ba55a85445d5b36e214a81df20a
+        uses: docker/login-action@343f7c4344506bcbf9b4de18042ae17996df046d
         with:
           registry: ghcr.io
           username: ${{ github.actor }}
           password: ${{ secrets.GITHUB_TOKEN }}
 
       - name: Extract metadata (tags, labels) for Docker
         id: meta
-        uses: docker/metadata-action@c4ee3adeed93b1fa6a762f209fb01608c1a22f1e
+        uses: docker/metadata-action@96383f45573cb7f253c731d3b3ab81c87ef81934
         with:
           images: ghcr.io/deepmodeling/deepmd-kit
 
       - name: Build and push Docker image
-        uses: docker/build-push-action@3b5e8027fcad23fda98b2e3ac259d8d67585f671
+        uses: docker/build-push-action@0565240e2d4ab88bba5387d719585280857ece09
         with:
           context: source/install/docker
           push: ${{ github.repository_owner == 'deepmodeling' && github.event_name == 'push' }}
           tags: ${{ steps.meta.outputs.tags }}
           labels: ${{ steps.meta.outputs.labels }}
 
+  build_pypi_index:
+    needs: [build_wheels, build_sdist]
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/download-artifact@v3
+        with:
+          name: artifact
+          path: dist/packages
+      - uses: actions/setup-python@v4
+        name: Install Python
+        with:
+          python-version: '3.11'
+      - run: pip install dumb-pypi
+      - run: |
+          ls dist/packages > package_list.txt
+          dumb-pypi --output-dir dist --packages-url ../../packages --package-list package_list.txt --title "DeePMD-kit Developed Packages"
+      - name: Upload Pages artifact
+        uses: actions/upload-pages-artifact@v2
+        with:
+          path: dist
+  deploy_pypi_index:
+    needs: build_pypi_index
+    permissions:
+      pages: write
+      id-token: write
+    environment:
+      name: github-pages
+      url: ${{ steps.deployment.outputs.page_url }}
+    runs-on: ubuntu-latest
+    if: github.event_name == 'push' && github.ref == 'refs/heads/devel' && github.repository_owner == 'deepmodeling'
+    steps:
+      - name: Deploy to GitHub Pages
+        id: deployment
+        uses: actions/deploy-pages@v2
+
   pass:
     name: Pass testing build wheels
     needs: [build_wheels, build_sdist]

.github/workflows/package_c.yml

@@ -9,7 +9,7 @@ jobs:
     name: Build C library
     runs-on: ubuntu-22.04
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Package C library
         run: ./source/install/docker_package_c.sh
       # for download and debug
@@ -30,7 +30,7 @@ jobs:
     needs: [build_c]
     runs-on: ubuntu-22.04
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Download artifact
         uses: actions/download-artifact@v3
         with:

.github/workflows/remove_test_cuda_label.yml

@@ -0,0 +1,18 @@
+on:
+  pull_request_target:
+    types:
+      - "labeled"
+name: Test CUDA
+jobs:
+  remove_label:
+    permissions:
+      contents: read
+      pull-requests: write
+    # so one can re-trigger the workflow without manually removing the label
+    runs-on: ubuntu-latest
+    if: github.repository_owner == 'deepmodeling' && github.event.label.name == 'Test CUDA'
+    steps:
+    - uses: actions-ecosystem/action-remove-labels@v1
+      with:
+        labels: Test CUDA
+        number: ${{ github.event.pull_request.number }}

.github/workflows/test_cc.yml

@@ -7,25 +7,30 @@ jobs:
     name: Test C++
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - uses: actions/setup-python@v4
       with:
         python-version: '3.11'
+        cache: 'pip'
     - name: Setup MPI
       uses: mpi4py/setup-mpi@v1
       with:
         mpi: mpich
+    - uses: lukka/get-cmake@latest
     - run: python -m pip install tensorflow
     - run: source/install/test_cc_local.sh
       env:
         OMP_NUM_THREADS: 1
         TF_INTRA_OP_PARALLELISM_THREADS: 1
         TF_INTER_OP_PARALLELISM_THREADS: 1
         LMP_CXX11_ABI_0: 1
+        CMAKE_GENERATOR: Ninja
     # test lammps
+    # ASE issue: https://gitlab.com/ase/ase/-/merge_requests/2843
+    # TODO: remove ase version when ase has new release
     - run: |
         python -m pip install -U pip
-        python -m pip install -e .[cpu,test,lmp]
+        python -m pip install -e .[cpu,test,lmp] "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
       env:
         DP_BUILD_TESTING: 1
     - run: pytest --cov=deepmd source/lmp/tests
@@ -35,6 +40,14 @@ jobs:
         TF_INTER_OP_PARALLELISM_THREADS: 1
         LAMMPS_PLUGIN_PATH: ${{ github.workspace }}/dp_test/lib/deepmd_lmp
         LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib
+    # test ipi
+    - run: pytest --cov=deepmd source/ipi/tests
+      env:
+        OMP_NUM_THREADS: 1
+        TF_INTRA_OP_PARALLELISM_THREADS: 1
+        TF_INTER_OP_PARALLELISM_THREADS: 1
+        PATH: ${{ github.workspace }}/dp_test/bin:$PATH
+        LD_LIBRARY_PATH: ${{ github.workspace }}/dp_test/lib
     - uses: codecov/codecov-action@v3
       with:
         gcov: true