feat(pt): train with energy Hessian #10270
Workflow file for this run
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| name: Build and upload to PyPI | |
| on: | |
| push: | |
| branches-ignore: | |
| - "gh-readonly-queue/**" | |
| tags: | |
| - "v*" | |
| pull_request: | |
| merge_group: | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref || github.run_id }} | |
| cancel-in-progress: true | |
| 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 | |
| matrix: | |
| include: | |
| # linux-64 | |
| - os: ubuntu-latest | |
| python: 311 | |
| platform_id: manylinux_x86_64 | |
| dp_variant: cuda | |
| cuda_version: 12.2 | |
| - os: ubuntu-latest | |
| python: 311 | |
| platform_id: manylinux_x86_64 | |
| dp_variant: cuda | |
| cuda_version: 11.8 | |
| dp_pkg_name: deepmd-kit-cu11 | |
| # macos-x86-64 | |
| - os: macos-13 | |
| python: 311 | |
| platform_id: macosx_x86_64 | |
| dp_variant: cpu | |
| # macos-arm64 | |
| - os: macos-14 | |
| 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: ${{ fromJson(needs.determine-arm64-runner.outputs.runner) }} | |
| python: 310 | |
| platform_id: manylinux_aarch64 | |
| dp_variant: cpu | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| # https://github.com/pypa/setuptools_scm/issues/480 | |
| fetch-depth: 0 | |
| - name: Install uv | |
| run: curl --proto '=https' --tlsv1.2 -LsSf https://github.com/astral-sh/uv/releases/download/0.2.24/uv-installer.sh | sh | |
| if: runner.os != 'Linux' | |
| - uses: docker/setup-qemu-action@v3 | |
| name: Setup QEMU | |
| if: matrix.platform_id == 'manylinux_aarch64' && matrix.os == 'ubuntu-latest' | |
| # detect version in advance. See #3168 | |
| - run: | | |
| echo "SETUPTOOLS_SCM_PRETEND_VERSION=$(pipx run uv tool run --from setuptools_scm python -m setuptools_scm)" >> $GITHUB_ENV | |
| rm -rf .git | |
| if: matrix.dp_pkg_name == 'deepmd-kit-cu11' | |
| - name: Build wheels | |
| uses: pypa/[email protected] | |
| env: | |
| CIBW_BUILD_VERBOSITY: 1 | |
| CIBW_ARCHS: all | |
| CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }} | |
| DP_VARIANT: ${{ matrix.dp_variant }} | |
| CUDA_VERSION: ${{ matrix.cuda_version }} | |
| DP_PKG_NAME: ${{ matrix.dp_pkg_name }} | |
| CIBW_BUILD_FRONTEND: 'build[uv]' | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: cibw-cp${{ matrix.python }}-${{ matrix.platform_id }}-cu${{ matrix.cuda_version }}-${{ strategy.job-index }} | |
| path: ./wheelhouse/*.whl | |
| build_sdist: | |
| name: Build source distribution | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Build sdist | |
| run: pipx run uv tool run --with build[uv] --from build python -m build --installer uv --sdist | |
| - uses: actions/upload-artifact@v4 | |
| with: | |
| name: cibw-sdist | |
| path: dist/*.tar.gz | |
| upload_pypi: | |
| needs: [build_wheels, build_sdist] | |
| runs-on: ubuntu-latest | |
| permissions: | |
| # IMPORTANT: this permission is mandatory for trusted publishing | |
| id-token: write | |
| if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/v') | |
| steps: | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| pattern: cibw-* | |
| path: dist | |
| merge-multiple: true | |
| - uses: pypa/gh-action-pypi-publish@release/v1 | |
| build_docker: | |
| # use the already built wheels to build docker | |
| needs: [build_wheels] | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - variant: "" | |
| cuda_version: "12" | |
| - variant: "_cu11" | |
| cuda_version: "11" | |
| steps: | |
| - name: Delete huge unnecessary tools folder | |
| run: rm -rf /opt/hostedtoolcache | |
| - uses: actions/checkout@v4 | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| path: source/install/docker/dist | |
| pattern: cibw-*-manylinux_x86_64-cu${{ matrix.cuda_version }}* | |
| merge-multiple: true | |
| - name: Log in to the Container registry | |
| uses: docker/login-action@v3 | |
| with: | |
| registry: ghcr.io | |
| username: ${{ github.actor }} | |
| password: ${{ secrets.GITHUB_TOKEN }} | |
| - name: Extract metadata (tags, labels) for Docker | |
| id: meta | |
| uses: docker/metadata-action@v5 | |
| with: | |
| images: ghcr.io/deepmodeling/deepmd-kit | |
| - name: Build and push Docker image | |
| uses: docker/build-push-action@v6 | |
| with: | |
| context: source/install/docker | |
| push: ${{ github.repository_owner == 'deepmodeling' && github.event_name == 'push' && github.actor != 'dependabot[bot]' }} | |
| tags: ${{ steps.meta.outputs.tags }}${{ matrix.variant }} | |
| labels: ${{ steps.meta.outputs.labels }} | |
| build-args: | | |
| VARIANT=${{ matrix.variant }} | |
| CUDA_VERSION=${{ matrix.cuda_version }} | |
| build_pypi_index: | |
| needs: [build_wheels, build_sdist] | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/download-artifact@v4 | |
| with: | |
| path: dist/packages | |
| pattern: cibw-* | |
| merge-multiple: true | |
| - uses: actions/setup-python@v5 | |
| 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@v3 | |
| 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@v4 | |
| pass: | |
| name: Pass testing build wheels | |
| needs: [build_wheels, build_sdist, build_docker, build_pypi_index] | |
| runs-on: ubuntu-latest | |
| if: always() | |
| steps: | |
| - name: Decide whether the needed jobs succeeded or failed | |
| uses: re-actors/alls-green@release/v1 | |
| with: | |
| jobs: ${{ toJSON(needs) }} |