python.yml

name: 🐍 Bindings

on:
  release:
    types:
      - published
  push:
    branches:
      - master
  pull_request:
  workflow_dispatch:
    inputs:
      publish:
        type: boolean
        description: Publish on PyPi

env:
  VCPKG_COMMIT: 72d876b20f06129a1b1e0db80c7075fe3e419d7c

jobs:
  test-bindings:
    strategy:
      fail-fast: false

      matrix:
        include:
          - os: ubuntu-latest
            container: ghcr.io/viennatools/vienna-builder:cuda-suite-python
          - os: windows-latest
          - os: macos-15-intel
          - os: macos-latest

    runs-on: ${{ matrix.os }}
    container: ${{ matrix.container }}

    env:
      VCPKG_DEFAULT_BINARY_CACHE: ${{ github.workspace }}/.vcpkg-bincache

    name: "🐍 Test Bindings on ${{ matrix.os }}"

    steps:
      - name: 📥 Checkout
        uses: actions/checkout@v6

      - name: 🖥️ Setup Environment
        uses: ./.github/actions/setup
        with:
          os: ${{ matrix.os }}

      - name: 🖥️ Setup vcpkg (Windows)
        shell: pwsh
        if: ${{ matrix.os == 'windows-latest' }}
        run: |
          Remove-Item Env:VCPKG_ROOT -ErrorAction SilentlyContinue

          git clone https://github.com/microsoft/vcpkg.git
          git -C vcpkg checkout $env:VCPKG_COMMIT
          & .\vcpkg\bootstrap-vcpkg.bat

          "VCPKG_ROOT=$($env:GITHUB_WORKSPACE)\vcpkg" | Out-File -FilePath $env:GITHUB_ENV -Encoding utf8 -Append

          New-Item -ItemType Directory -Force -Path "${{ env.VCPKG_DEFAULT_BINARY_CACHE }}"

      - name: 📋 Install MacOS Dependencies
        if: ${{ startsWith(matrix.os, 'macos-') }}
        run: brew install embree tbb vtk

      - name: 🔑 Prepare vcpkg cache key (Windows)
        if: ${{ matrix.os == 'windows-latest' }}
        shell: pwsh
        run: |
          $manifest = Get-Content vcpkg.json -Raw | ConvertFrom-Json
          $cacheKey = [ordered]@{
            dependencies = $manifest.dependencies
            features = $manifest.features
            defaultFeatures = $manifest.'default-features'
            overrides = $manifest.overrides
            builtinBaseline = $manifest.'builtin-baseline'
          }
          $cacheKey | ConvertTo-Json -Depth 20 | Out-File -FilePath vcpkg-cache-key.json -Encoding utf8
          Get-Content vcpkg-cache-key.json

      - name: 🦥 Cache vcpkg installed (Windows)
        if: ${{ matrix.os == 'windows-latest' }}
        id: vcpkg-installed-cache
        uses: actions/cache@v5
        with:
          path: ${{ github.workspace }}/vcpkg_installed
          key: vcpkg-installed-${{ matrix.os }}-${{ env.VCPKG_COMMIT }}-${{ hashFiles('vcpkg-cache-key.json') }}
          restore-keys: |
            vcpkg-installed-${{ matrix.os }}-${{ env.VCPKG_COMMIT }}-

      - name: 🛠️ Build Dependencies (Windows)
        if: ${{ matrix.os == 'windows-latest' && steps.vcpkg-installed-cache.outputs.cache-hit != 'true' }}
        shell: pwsh
        run: |
          ./vcpkg/vcpkg install --triplet x64-windows

      - name: 🐍 Build and check Python Module (Windows)
        if: ${{ matrix.os == 'windows-latest' }}
        shell: pwsh
        run: |
          python -m venv venv
          $toolchain = "${{ github.workspace }}/vcpkg/scripts/buildsystems/vcpkg.cmake".Replace('\', '/')
          $vcpkgInstalled = "${{ github.workspace }}/vcpkg_installed".Replace('\', '/')
          $viennalsVer = python -c "import re; print(re.search(r'ViennaLS>=([0-9.]+)', open('pyproject.toml').read()).group(1))"

          .\venv\Scripts\python -m pip install --upgrade pip
          $cmakeExtra = "-DCMAKE_INTERPROCEDURAL_OPTIMIZATION=OFF"
          .\venv\Scripts\python -m pip install "ViennaLS>=$viennalsVer"
          if ($LASTEXITCODE -ne 0) {
            git clone --depth 1 --branch master https://github.com/ViennaTools/ViennaLS.git _viennals
            if ($LASTEXITCODE -ne 0) { exit 1 }
            $env:CMAKE_ARGS = $cmakeExtra
            .\venv\Scripts\python -m pip install ./_viennals `
              --config-settings=cmake.define.CMAKE_TOOLCHAIN_FILE="$toolchain" `
              --config-settings=cmake.define.VCPKG_TARGET_TRIPLET="x64-windows" `
              --config-settings=cmake.define.VCPKG_INSTALLED_DIR="$vcpkgInstalled" `
              --config-settings=cmake.define.VCPKG_MANIFEST_INSTALL=OFF
            $cmakeExtra = "$cmakeExtra -DCPM_ViennaLS_SOURCE=$((Get-Location).Path)/_viennals"
          }
          $env:CMAKE_ARGS = $cmakeExtra
          .\venv\Scripts\python -m pip install . --no-deps `
            --config-settings=cmake.define.CMAKE_TOOLCHAIN_FILE="$toolchain" `
            --config-settings=cmake.define.VCPKG_TARGET_TRIPLET="x64-windows" `
            --config-settings=cmake.define.VCPKG_INSTALLED_DIR="$vcpkgInstalled" `
            --config-settings=cmake.define.VCPKG_MANIFEST_INSTALL=OFF
          .\venv\Scripts\python -c "import viennaps; print(viennaps.__doc__)"

      - name: 🐍 Build and check Python Module (Linux)
        if: ${{ matrix.os == 'ubuntu-latest' }}
        run: |
          python -m venv venv
          VIENNALS_VER=$(python3 -c "import re; print(re.search(r'ViennaLS>=([0-9.]+)', open('pyproject.toml').read()).group(1))")
          CMAKE_EXTRA="-DCMAKE_INTERPROCEDURAL_OPTIMIZATION=OFF -DVIENNAPS_USE_GPU=ON -DVIENNACORE_LINK_CUDA_DRIVER=OFF"
          if ! ./venv/bin/pip install "ViennaLS>=${VIENNALS_VER}"; then
            rm -rf _viennals
            git clone --depth 1 --branch master https://github.com/ViennaTools/ViennaLS.git _viennals
            CMAKE_ARGS="${CMAKE_EXTRA}" ./venv/bin/pip install ./_viennals
            CMAKE_EXTRA="${CMAKE_EXTRA} -DCPM_ViennaLS_SOURCE=$(pwd)/_viennals"
          fi
          CMAKE_ARGS="${CMAKE_EXTRA}" ./venv/bin/pip install . --no-deps
          ./venv/bin/python -c "import viennaps; print(viennaps.__doc__)"

      - name: 🐍 Build and check Python Module (macOS)
        if: ${{ startsWith(matrix.os, 'macos-') }}
        run: |
          python -m venv venv
          ./venv/bin/python -m pip install --upgrade pip
          VIENNALS_VER=$(python3 -c "import re; print(re.search(r'ViennaLS>=([0-9.]+)', open('pyproject.toml').read()).group(1))")
          CMAKE_EXTRA="-DCMAKE_INTERPROCEDURAL_OPTIMIZATION=OFF"
          if ! ./venv/bin/pip install "ViennaLS>=${VIENNALS_VER}"; then
            rm -rf _viennals
            git clone --depth 1 --branch master https://github.com/ViennaTools/ViennaLS.git _viennals
            CMAKE_ARGS="${CMAKE_EXTRA}" ./venv/bin/pip install ./_viennals
            CMAKE_EXTRA="${CMAKE_EXTRA} -DCPM_ViennaLS_SOURCE=$(pwd)/_viennals"
          fi
          CMAKE_ARGS="${CMAKE_EXTRA}" ./venv/bin/pip install . --no-deps
          ./venv/bin/python -c "import viennaps; print(viennaps.__doc__)"

      - name: 📦 Upload Artifact
        uses: actions/upload-artifact@v7
        with:
          name: Pre-Built (${{ matrix.os }})
          path: venv

  package:
    if: ${{ github.event_name == 'release' || github.event.inputs.publish == 'true' || github.event_name == 'workflow_dispatch' }}
    strategy:
      fail-fast: false

      matrix:
        include:
          - os: ubuntu-latest
            skip: "cp38-* cp39-* *-manylinux_i686 *-musllinux_*"

          - os: windows-latest
            skip: "cp38-* cp39-*"

          - os: macos-15-intel
            archs: x86_64
            skip: "cp38-* cp39-* cp310-*"

          - os: macos-15
            archs: arm64
            skip: "cp38-* cp39-* cp310-*"

    runs-on: ${{ matrix.os }}

    name: "🐍 Package Bindings on ${{ matrix.os }}"

    env:
      VCPKG_COMMIT: 72d876b20f06129a1b1e0db80c7075fe3e419d7c
      VCPKG_DEFAULT_BINARY_CACHE: ${{ github.workspace }}/.vcpkg-bincache

    steps:
      - name: 📥 Checkout
        uses: actions/checkout@v6

      - name: 🖥️ Setup Environment
        uses: ./.github/actions/setup
        with:
          os: ${{ matrix.os }}

      - name: 🛞 CIBuildWheel
        run: pip install cibuildwheel==3.4.0 --break-system-packages

      - name: Inspect OpenMP runtime (Windows)
        if: ${{ matrix.os == 'windows-latest' }}
        shell: pwsh
        run: |
          $roots = @(
            $env:llvmX64,
            $env:VCToolsRedistDir,
            $env:VCINSTALLDIR,
            $env:VCToolsInstallDir,
            'C:\Program Files\LLVM\bin',
            'C:\Program Files (x86)\LLVM\bin'
          ) | Where-Object { $_ -and (Test-Path $_) } | Select-Object -Unique

          $matches = @()
          foreach ($root in $roots) {
            Write-Host "Searching $root"
            $matches += Get-ChildItem -Path $root -Filter libomp140.x86_64.dll -Recurse -ErrorAction SilentlyContinue
          }

          if ($matches.Count -eq 0) {
            Write-Warning "libomp140.x86_64.dll was not found in the Visual Studio or LLVM runtime locations."
          } else {
            $matches | Select-Object -ExpandProperty FullName
          }

      - name: 🏗️ Build Wheels (Linux)
        if: ${{ matrix.os == 'ubuntu-latest' }}
        run: python -m cibuildwheel --output-dir wheelhouse
        env:
          CIBW_SKIP: ${{ matrix.skip }}
          CIBW_MANYLINUX_X86_64_IMAGE: ghcr.io/viennatools/vienna-builder:cuda-python
          CIBW_REPAIR_WHEEL_COMMAND_LINUX: >-
            auditwheel repair
            --exclude libcuda.so.1
            --exclude libcudart.so.12
            --exclude libcusparse.so.12
            --exclude libnvJitLink.so.12
            -w {dest_dir} {wheel}
          CIBW_TEST_COMMAND: >-
            python -c "import viennaps;
            print(viennaps.__file__);
            print(viennaps.d2);
            print(viennaps.d3)"
          CIBW_CONFIG_SETTINGS: >-
            cmake.define.VIENNAPS_PACKAGE_PYTHON=ON
            cmake.define.VIENNAPS_IS_CI=ON
            cmake.define.VIENNAPS_USE_GPU=ON
            cmake.define.VIENNACORE_LINK_CUDA_DRIVER=OFF
            cmake.define.VIENNAPS_VTK_RENDERING=ON
            cmake.define.USE_IPO=OFF

      - name: 🏗️ Build Wheels (Other)
        if: ${{ matrix.os != 'ubuntu-latest' }}
        run: python -m cibuildwheel --output-dir wheelhouse
        env:
          CIBW_SKIP: ${{ matrix.skip }}
          CIBW_ARCHS_WINDOWS: auto64
          CIBW_ARCHS_MACOS: ${{ matrix.archs }}
          CIBW_BEFORE_TEST: >-
            python -m pip install "ViennaLS>=5.8.3" ||
            python -m pip install "git+https://github.com/ViennaTools/ViennaLS.git@v5.8.3#egg=ViennaLS"
          CIBW_TEST_COMMAND: >-
            python -c "import viennaps;
            print(viennaps.__file__);
            print(viennaps.d2);
            print(viennaps.d3)"
          CIBW_CONFIG_SETTINGS: >-
            cmake.define.VIENNAPS_PACKAGE_PYTHON=ON
            cmake.define.VIENNAPS_IS_CI=ON
            cmake.define.VIENNAPS_VTK_RENDERING=ON

      - name: 🔎 Inspect wheel contents
        shell: bash
        run: |
          python - <<'PY'
          import glob
          import sys
          import zipfile

          missing = []

          for wheel in glob.glob("wheelhouse/*.whl"):
              print("\n" + wheel)
              with zipfile.ZipFile(wheel) as zf:
                  entries = sorted(zf.infolist(), key=lambda item: item.file_size, reverse=True)
                  for entry in entries[:40]:
                      size_mb = entry.file_size / 1024 / 1024
                      print(f"{size_mb:8.2f} MB  {entry.filename}")

                  names = [entry.filename for entry in entries]
                  if "win_amd64" in wheel:
                      libs = [name for name in names if name.startswith("viennaps.libs/")]
                      libs_lower = [n.lower() for n in libs]
                      openmp = [n for n in libs_lower if "libomp140" in n]
                      embree = [n for n in libs_lower if "embree" in n]
                      tbb = [n for n in libs_lower if "tbb" in n]
                      core = next(
                          name
                          for name in names
                          if name.startswith("viennaps/_core") and name.endswith(".pyd")
                      )
                      core_bytes = zf.read(core)

                      print("\nWindows runtime libraries:")
                      for name in libs:
                          print(f"  {name}")

                      if not libs:
                          missing.append(f"{wheel}: missing viennaps.libs/")
                      if not openmp:
                          missing.append(f"{wheel}: missing viennaps.libs/libomp140.x86_64.dll")
                      if not embree:
                          missing.append(f"{wheel}: missing viennaps.libs/embree*.dll")
                      if not tbb:
                          missing.append(f"{wheel}: missing viennaps.libs/tbb*.dll")
                      if b"omp_set_nested" in core_bytes:
                          missing.append(f"{wheel}: _core.pyd still references deprecated omp_set_nested")

          if missing:
              print("\nWheel runtime checks failed:", file=sys.stderr)
              for item in missing:
                  print(f"  {item}", file=sys.stderr)
              raise SystemExit(1)
          PY

      - name: 📦 Upload Artifact
        uses: actions/upload-artifact@v7
        with:
          name: wheels-${{ matrix.os }}
          path: ./wheelhouse/*.whl

  deploy:
    if: ${{ github.event_name == 'release' || github.event.inputs.publish == 'true' }}
    needs: [package]

    permissions:
      id-token: write

    runs-on: ubuntu-latest
    name: "🐍 Publish Bindings"

    steps:
      - name: 📦 Download Wheels
        uses: actions/download-artifact@v8
        with:
          pattern: wheels-*
          path: dist
          merge-multiple: true

      - name: 🚀 Publish Wheels
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          skip-existing: true