Modernize pyalps build (standalone nanobind wheel build)

.github/workflows/build.yml

@@ -118,12 +118,25 @@ jobs:
           CXX: ${{ matrix.plat.cxx_compiler }}-${{ matrix.plat.c_version }}
         run: |
           cmake -S $GITHUB_WORKSPACE -B build \
-                -DBoost_ROOT_DIR=`pwd`/boost_1_${{ matrix.plat.boost_version }}_0 \
+                -DBoost_SRC_DIR="$GITHUB_WORKSPACE/boost_1_${{ matrix.plat.boost_version }}_0" \
+                -DCMAKE_INSTALL_PREFIX="$GITHUB_WORKSPACE/build/install" \
                 -DCMAKE_CXX_STANDARD=${{ matrix.plat.cxx_standard || '17' }} \
                 -DCMAKE_CXX_FLAGS="-fpermissive -DBOOST_NO_AUTO_PTR -DBOOST_FILESYSTEM_NO_CXX20_ATOMIC_REF -DBOOST_TIMER_ENABLE_DEPRECATED"
           cmake --build build -j 2
           cmake --build build -j 2 -t test
 
+      # Compile the public exporter as a downstream project, rather than only
+      # checking that its compatibility header is present in the install.
+      - name: Smoke test downstream nanobind simulation extension
+        if: matrix.plat.os == 'ubuntu-24.04' && matrix.plat.c_compiler == 'gcc' && matrix.plat.c_version == 14 && matrix.plat.py_version == '3.14' && matrix.plat.boost_version == 91 && matrix.plat.cxx_standard == null
+        run: |
+          python -m pip install "nanobind>=2.10,<3"
+          cmake --install build
+          cmake -S tutorials/ngs/5_export_python -B downstream-export-build \
+                -DALPS_DIR="$PWD/build/install/share/alps" \
+                -DPython_EXECUTABLE="$(command -v python)"
+          cmake --build downstream-export-build -j 2
+
   macos-build:
     name: >-
       ALPS / ${{ matrix.plat.os }} / ${{ matrix.plat.c_compiler }} /
@@ -170,7 +183,7 @@ jobs:
           cmake -S $GITHUB_WORKSPACE -B build \
                 -DCMAKE_C_COMPILER=${{ matrix.plat.c_compiler }} \
                 -DCMAKE_CXX_COMPILER=${{ matrix.plat.cxx_compiler }} \
-                -DBoost_ROOT_DIR=`pwd`/boost_1_${{ matrix.plat.boost_version }}_0 \
+                -DBoost_SRC_DIR="$GITHUB_WORKSPACE/boost_1_${{ matrix.plat.boost_version }}_0" \
                 -DCMAKE_CXX_STANDARD=17 \
                 -DCMAKE_CXX_FLAGS="${{ matrix.plat.cxx_stdlib }} -fpermissive -DBOOST_NO_AUTO_PTR -DBOOST_FILESYSTEM_NO_CXX20_ATOMIC_REF -DBOOST_TIMER_ENABLE_DEPRECATED" \
                 -DPython_ROOT_DIR=`$(brew --prefix)/bin/python${{ matrix.plat.py_version }} -c "import sys, os; print(os.path.dirname(os.path.dirname(str(sys.executable))));"` \

.github/workflows/build_wheels.yml

@@ -23,7 +23,7 @@ jobs:
       - uses: actions/setup-python@v6
         with:
           python-version: '3.13'
-      - run: python -m pip install packaging pytest
+      - run: python -m pip install packaging pytest "scikit-build-core>=1.0"
       - name: Test release validation
         run: python -m pytest test/packaging -q
       - name: Check package, SDK, and tag versions
@@ -36,42 +36,29 @@ jobs:
     strategy:
       matrix:
         plat:
-        - { os: ubuntu-latest, target: "", arch: x86_64, homebrew: ''}
-        - { os: macos-15, target: "15.0" , arch: arm64, homebrew: '/opt/homebrew'}
-        - { os: macos-26, target: "26.0" , arch: arm64, homebrew: '/opt/homebrew'}
+        - { os: ubuntu-latest, target: "", arch: x86_64 }
+        - { os: macos-15, target: "15.0" , arch: arm64 }
 
     steps:
       - uses: actions/checkout@v7
 
-      # Install Fortran compiler based on OS
-      - name: Install dependencies
-        timeout-minutes: 20
-        run: |
-          if [ "${{ matrix.plat.os }}" = "ubuntu-latest" ]; then
-            printf 'Acquire::Retries "3";\nAcquire::http::Timeout "30";\nAcquire::https::Timeout "30";\n' \
-              | sudo tee /etc/apt/apt.conf.d/99ci-timeouts > /dev/null
-            sudo apt-get update
-            sudo apt-get install -y gfortran
-          else
-            brew update
-            brew install gfortran
-          fi
+      - name: Restore compiler cache
+        uses: actions/cache@v6
+        with:
+          path: _build/ccache
+          key: pyalps-ccache-${{ runner.os }}-${{ matrix.plat.arch }}-${{ hashFiles('src/**', 'bindings/python/**', 'applications/**', 'tool/maxent*') }}
+          restore-keys: pyalps-ccache-${{ runner.os }}-${{ matrix.plat.arch }}-
 
       - name: Build wheels
         uses: pypa/cibuildwheel@v4.2.0
+        with:
+          package-dir: bindings/python/pyalps
         env:
-          CIBW_BUILD: cp39-* cp310-* cp311-* cp312-* cp313-* cp314-*
+          # The wheel build is configured in [tool.cibuildwheel] in
+          # bindings/python/pyalps/pyproject.toml and the wheel-deps preset in
+          # CMakePresets.json; only matrix-derived values live here.
           CIBW_ARCHS: ${{ matrix.plat.arch }}
-          CIBW_ARCHS_MACOS: ${{ matrix.plat.arch }}
-
-          # Set Fortran compiler for all platforms
-          CIBW_ENVIRONMENT: "FC=gfortran"
-
-          # macOS-specific settings
-          CIBW_ENVIRONMENT_MACOS: >
-            Boost_ROOT_DIR=/Users/runner/work/ALPS/ALPS/boost_1_87_0
-            MACOSX_DEPLOYMENT_TARGET=${{ matrix.plat.target }}
-            CXXFLAGS="-stdlib=libc++"
+          MACOSX_DEPLOYMENT_TARGET: ${{ matrix.plat.target }}
 
       - uses: actions/upload-artifact@v7
         with:
@@ -87,16 +74,110 @@ jobs:
       - uses: actions/checkout@v7
 
       - name: Build sdist
-        run: pipx run build --sdist
+        run: pipx run build --sdist --outdir dist bindings/python/pyalps
+
+      # The sdist must remain buildable outside the repository checkout:
+      # verify its metadata and that the vendored ALPS sources it needs
+      # (applications, tools, XML library) actually made it in.
+      - name: Smoke check sdist
+        run: |
+          pipx run twine check dist/*.tar.gz
+          tar -tzf dist/*.tar.gz > sdist-manifest.txt
+          for path in _vendor/lib/xml/ALPS.xsl _vendor/tool/maxent.cpp \
+                      _vendor/applications/dmft/qmc \
+                      LICENSE.txt src/pyalps/__init__.py; do
+            grep -q "$path" sdist-manifest.txt || { echo "missing $path in sdist"; exit 1; }
+          done
 
       - uses: actions/upload-artifact@v7
         with:
           name: cibw-sdist
           path: dist/*.tar.gz
 
 
+  # cibuildwheel already runs test/pyalps against every wheel inside the build
+  # environment; this job checks the artifacts as they would reach PyPI: the
+  # repaired, uploaded-and-downloaded wheel installed with pip on a clean
+  # runner, at the oldest and newest supported Python.
+  smoke_test:
+    name: Smoke test wheels on ${{ matrix.plat.os }} / py${{ matrix.python }}
+    needs: [build_wheels]
+    runs-on: ${{ matrix.plat.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        plat:
+          - { os: ubuntu-latest, artifact_os: ubuntu-latest }
+          - { os: macos-15, artifact_os: macos-15 }
+          # The macOS 15 deployment target is forward-compatible; test that
+          # wheel on the newest runner rather than publishing a second copy.
+          - { os: macos-26, artifact_os: macos-15 }
+        python: ["3.10", "3.14"]
+    steps:
+      - uses: actions/checkout@v7
+
+      - uses: actions/setup-python@v7
+        with:
+          python-version: ${{ matrix.python }}
+
+      - uses: actions/download-artifact@v8
+        with:
+          pattern: cibw-wheels-${{ matrix.plat.artifact_os }}-*
+          path: wheelhouse
+          merge-multiple: true
+
+      - name: Install wheel from artifacts
+        run: |
+          pipx run twine check wheelhouse/*.whl
+          python -m pip install numpy scipy pytest
+          python -m pip install --no-index --find-links wheelhouse pyalps
+
+      - name: Import and run binding surface tests
+        run: |
+          python script/validate_pyalps.py --output _build/validation --wheelhouse wheelhouse
+
+      - name: Retain installed-wheel validation evidence
+        if: always()
+        uses: actions/upload-artifact@v7
+        with:
+          name: pyalps-validation-${{ matrix.plat.os }}-py${{ matrix.python }}
+          path: _build/validation
+
+  # The ordinary wheel tests deliberately keep mpi4py optional. This job
+  # installs one consistent Open MPI stack and verifies real inter-rank
+  # collectives, requests and point-to-point traffic through pyalps.mpi.
+  mpi_smoke:
+    name: Smoke test MPI adapter with two ranks
+    needs: [build_wheels]
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v7
+
+      - uses: actions/setup-python@v7
+        with:
+          python-version: "3.14"
+
+      - uses: actions/download-artifact@v8
+        with:
+          pattern: cibw-wheels-ubuntu-latest-*
+          path: wheelhouse
+          merge-multiple: true
+
+      - name: Install wheel and MPI runtime
+        timeout-minutes: 20
+        run: |
+          printf 'Acquire::Retries "3";\nAcquire::http::Timeout "30";\nAcquire::https::Timeout "30";\n' \
+            | sudo tee /etc/apt/apt.conf.d/99ci-timeouts > /dev/null
+          sudo apt-get update
+          sudo apt-get install -y libopenmpi-dev openmpi-bin
+          python -m pip install numpy scipy pytest mpi4py
+          python -m pip install --no-index --find-links wheelhouse pyalps
+
+      - name: Run two-rank compatibility surface
+        run: mpiexec -n 2 python -m pytest -q test/pyalps/test_binding_surface.py::test_mpi4py_compatibility_surface test/pyalps/test_mpi_requests.py
+
   upload_pypi:
-    needs: [build_wheels, build_sdist]
+    needs: [build_wheels, build_sdist, smoke_test, mpi_smoke]
     runs-on: ubuntu-latest
     environment: pypi
     permissions: