[CI test] pyalps: nanobind 3 split mode — one abi3 wheel per platform

.github/workflows/build.yml

@@ -19,15 +19,14 @@ jobs:
         - { os: ubuntu-24.04, comp_pack: "clang-18",        c_compiler: clang, cxx_compiler: clang++, c_version: 18, py_version: "3.14", boost_version: 91 }
 
         # ── Group 2: Compiler versions ────────────────────────────────────────
-        # Full sweep of GCC 10–15 and Clang 13–22, modern Python + Boost.
+        # Full sweep of GCC 11–15 and Clang 14–22, modern Python + Boost.
+        # GCC 11 / Clang 14 (Ubuntu 22.04 / RHEL 9 defaults) are the tested floor.
         # gcc-12, gcc-14, clang-15, clang-18 already covered in Group 1.
         # GCC 15: installed via ubuntu-toolchain-r/test PPA on ubuntu-24.04.
         # Clang 19–22: installed via apt.llvm.org on ubuntu-24.04.
-        - { os: ubuntu-22.04, comp_pack: "gcc-10 g++-10",   c_compiler: gcc,   cxx_compiler: g++,     c_version: 10, py_version: "3.14", boost_version: 91 }
         - { os: ubuntu-22.04, comp_pack: "gcc-11 g++-11",   c_compiler: gcc,   cxx_compiler: g++,     c_version: 11, py_version: "3.14", boost_version: 91 }
         - { os: ubuntu-24.04, comp_pack: "gcc-13 g++-13",   c_compiler: gcc,   cxx_compiler: g++,     c_version: 13, py_version: "3.14", boost_version: 91 }
         - { os: ubuntu-24.04, comp_pack: "gcc-15 g++-15",   c_compiler: gcc,   cxx_compiler: g++,     c_version: 15, py_version: "3.14", boost_version: 91 }
-        - { os: ubuntu-22.04, comp_pack: "clang-13",        c_compiler: clang, cxx_compiler: clang++, c_version: 13, py_version: "3.14", boost_version: 91 }
         - { os: ubuntu-22.04, comp_pack: "clang-14",        c_compiler: clang, cxx_compiler: clang++, c_version: 14, py_version: "3.14", boost_version: 91 }
         - { os: ubuntu-24.04, comp_pack: "clang-16",        c_compiler: clang, cxx_compiler: clang++, c_version: 16, py_version: "3.14", boost_version: 91 }
         - { os: ubuntu-24.04, comp_pack: "clang-17",        c_compiler: clang, cxx_compiler: clang++, c_version: 17, py_version: "3.14", boost_version: 91 }
@@ -57,18 +56,16 @@ jobs:
         - { os: ubuntu-24.04, comp_pack: "gcc-14 g++-14", c_compiler: gcc, cxx_compiler: g++, c_version: 14, py_version: "3.13", boost_version: 91 }
 
         # ── Group 5: C++ standard versions ───────────────────────────────────
-        # Full sweep C++11 through C++23, newest everything else.
-        # ubuntu-24.04, gcc-14, Python 3.14, Boost 1.91. cxx_standard defaults to 14.
-        - { os: ubuntu-24.04, comp_pack: "gcc-14 g++-14", c_compiler: gcc, cxx_compiler: g++, c_version: 14, py_version: "3.14", boost_version: 91, cxx_standard: 11 }
-        - { os: ubuntu-24.04, comp_pack: "gcc-14 g++-14", c_compiler: gcc, cxx_compiler: g++, c_version: 14, py_version: "3.14", boost_version: 91, cxx_standard: 14 }
-        - { os: ubuntu-24.04, comp_pack: "gcc-14 g++-14", c_compiler: gcc, cxx_compiler: g++, c_version: 14, py_version: "3.14", boost_version: 91, cxx_standard: 17 }
+        # C++17 is the default and minimum (set in CMakeLists.txt); every other
+        # job in the matrix builds it. Sweep the newer standards on top.
+        # ubuntu-24.04, gcc-14, Python 3.14, Boost 1.91.
         - { os: ubuntu-24.04, comp_pack: "gcc-14 g++-14", c_compiler: gcc, cxx_compiler: g++, c_version: 14, py_version: "3.14", boost_version: 91, cxx_standard: 20 }
         - { os: ubuntu-24.04, comp_pack: "gcc-14 g++-14", c_compiler: gcc, cxx_compiler: g++, c_version: 14, py_version: "3.14", boost_version: 91, cxx_standard: 23 }
 
     steps:
-      - uses: actions/checkout@v7
+      - uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7
       - name: Set up Python
-        uses: actions/setup-python@v7
+        uses: actions/setup-python@5fda3b95a4ea91299a34e894583c3862153e4b97 # v7
         with:
           python-version: ${{ matrix.plat.py_version }}
       - name: Install dependencies
@@ -97,10 +94,24 @@ jobs:
         run: |
           cmake -S $GITHUB_WORKSPACE -B build \
                 -DBoost_ROOT_DIR=`pwd`/boost_1_${{ matrix.plat.boost_version }}_0 \
-                -DCMAKE_CXX_FLAGS="-std=c++${{ matrix.plat.cxx_standard || '14' }} -fpermissive -DBOOST_NO_AUTO_PTR -DBOOST_FILESYSTEM_NO_CXX20_ATOMIC_REF -DBOOST_TIMER_ENABLE_DEPRECATED"
+                -DCMAKE_INSTALL_PREFIX="$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>=3.0,<4"
+          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: Build ALPS on ${{ matrix.plat.os }} / ${{ matrix.plat.c_compiler }}
     runs-on: ${{ matrix.plat.os }}
@@ -122,7 +133,7 @@ jobs:
         - { os: macos-15, c_compiler: gcc-14, cxx_compiler: g++-14, comp_pack: "gcc@14", cxx_stdlib: "", py_version: "3.14", boost_version: 91 }
 
     steps:
-      - uses: actions/checkout@v7
+      - uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7
       - name: Install dependencies
         run: |
           brew install python@${{ matrix.plat.py_version }} gfortran
@@ -143,7 +154,8 @@ jobs:
                 -DCMAKE_C_COMPILER=${{ matrix.plat.c_compiler }} \
                 -DCMAKE_CXX_COMPILER=${{ matrix.plat.cxx_compiler }} \
                 -DBoost_ROOT_DIR=`pwd`/boost_1_${{ matrix.plat.boost_version }}_0 \
-                -DCMAKE_CXX_FLAGS="${{ matrix.plat.cxx_stdlib }} -std=c++14 -fpermissive -DBOOST_NO_AUTO_PTR -DBOOST_FILESYSTEM_NO_CXX20_ATOMIC_REF -DBOOST_TIMER_ENABLE_DEPRECATED" \
+                -DCMAKE_CXX_STANDARD=17 \
+                -DCMAKE_CXX_FLAGS="${{ 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))));"` \
                 -DCMAKE_Fortran_COMPILER=gfortran
           cmake --build build -j $(sysctl -n hw.ncpu)
@@ -154,7 +166,7 @@ jobs:
 
       - name: Upload test logs on failure
         if: failure()
-        uses: actions/upload-artifact@v7
+        uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7
         with:
           name: test-logs-${{ github.run_id }}
           path: |

.github/workflows/build_wheels.yml

@@ -4,6 +4,9 @@ on:
   push:
     branches:
       - master    # the default branch
+      # Fork-only CI line (drop before upstreaming): the fork's master has
+      # diverged from this branch's base, so pull_request runs cannot fire.
+      - modernization/pyalps-nanobind3-split
     tags:
       - 'v*'    # this triggers the workflow when a tag starting with 'v' is pushed
   pull_request:
@@ -17,52 +20,34 @@ jobs:
     strategy:
       matrix:
         # macos-13 is an intel runner, macos-14 is apple silicon
-        plat: 
-        - { os: ubuntu-latest, target: "", arch: x86_64, homebrew: ''}
-        #- { os: macos-13, target: "13.0" , arch: x86_64, homebrew: '/usr/local'} #DEPRECATED. Too old.
-        - { os: macos-15, target: "15.0" , arch: arm64, homebrew: '/opt/homebrew'}
-        - { os: macos-26, target: "26.0" , arch: arm64, homebrew: '/opt/homebrew'}
+        plat:
+        - { os: ubuntu-latest, target: "", arch: x86_64 }
+        #- { os: macos-13, target: "13.0" , arch: x86_64 } #DEPRECATED. Too old.
+        - { os: macos-15, target: "15.0" , arch: arm64 }
+        - { os: macos-26, target: "26.0" , arch: arm64 }
 
     steps:
-      - uses: actions/checkout@v7
+      - uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7
 
-      # Install Fortran compiler based on OS
-      - name: Install dependencies
-        run: |
-          if [ "${{ matrix.plat.os }}" = "ubuntu-latest" ]; then
-            sudo apt-get update
-            sudo apt-get install -y gfortran
-          else
-            brew update
-            brew install gfortran
-          fi
+      - name: Restore compiler cache
+        uses: actions/cache@55cc8345863c7cc4c66a329aec7e433d2d1c52a9 # v6
+        with:
+          path: _build/ccache
+          key: pyalps-ccache-${{ 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@v2.22.0
+        uses: pypa/cibuildwheel@8d2b08b68458a16aeb24b64e68a09ab1c8e82084 # v3.4.1
+        with:
+          package-dir: bindings/python/pyalps
         env:
-          CIBW_BUILD: cp39-* cp310-* cp311-* cp312-* cp313-*
+          # 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++"
-#          CIBW_ENVIRONMENT: >
-
-        # env:
-        #   CIBW_SOME_OPTION: value
-        #    ...
-        # with:
-        #   package-dir: .
-        #   output-dir: wheelhouse
-        #   config-file: "{package}/pyproject.toml"
-
-      - uses: actions/upload-artifact@v7
+          MACOSX_DEPLOYMENT_TARGET: ${{ matrix.plat.target }}
+
+      - uses: actions/upload-artifact@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7
         with:
           name: cibw-wheels-${{ matrix.plat.os }}-${{ strategy.job-index }}
           path: ./wheelhouse/*.whl
@@ -72,19 +57,99 @@ jobs:
     name: Build source distribution
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v7
+      - uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7
 
       - name: Build sdist
-        run: pipx run build --sdist
+        run: pipx run build --sdist --outdir dist bindings/python/pyalps
 
-      - uses: actions/upload-artifact@v7
+      # 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 _vendor/applications/qmc/dwa \
+                      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@043fb46d1a93c77aae656e7c1c64a875d1fc6a0a # v7
         with:
           name: cibw-sdist
           path: dist/*.tar.gz
 
 
+  # cibuildwheel runs test/pyalps against the cp310 build environment only;
+  # this job is the real abi3 coverage: the repaired, uploaded-and-downloaded
+  # single wheel per platform installed with pip on a clean runner, at EVERY
+  # supported Python version.
+  smoke_test:
+    name: Smoke test wheels on ${{ matrix.os }} / py${{ matrix.python }}
+    needs: [build_wheels]
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-15, macos-26]
+        python: ["3.10", "3.11", "3.12", "3.13", "3.14"]
+    steps:
+      - uses: actions/checkout@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7
+
+      - uses: actions/setup-python@5fda3b95a4ea91299a34e894583c3862153e4b97 # v7
+        with:
+          python-version: ${{ matrix.python }}
+
+      - uses: actions/download-artifact@3e5f45b2cfb9172054b4087a40e8e0b5a5461e7c # v8
+        with:
+          pattern: cibw-wheels-*
+          path: wheelhouse
+          merge-multiple: true
+
+      - name: Install wheel from artifacts
+        run: |
+          pipx run twine check wheelhouse/*.whl
+          python -m pip install numpy scipy pytest "nanobind-backend>=1.0"
+          python -m pip install --no-index --no-deps --find-links wheelhouse pyalps
+
+      - name: Import and run binding surface tests
+        run: |
+          python -c "import pyalps, pyalps.alea, pyalps.hdf5, pyalps.pytools; print(pyalps.__file__)"
+          python -m pytest -q test/pyalps
+
+  # 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@3d3c42e5aac5ba805825da76410c181273ba90b1 # v7
+
+      - uses: actions/setup-python@5fda3b95a4ea91299a34e894583c3862153e4b97 # v7
+        with:
+          python-version: "3.14"
+
+      - uses: actions/download-artifact@3e5f45b2cfb9172054b4087a40e8e0b5a5461e7c # v8
+        with:
+          pattern: cibw-wheels-ubuntu-latest-*
+          path: wheelhouse
+          merge-multiple: true
+
+      - name: Install wheel and MPI runtime
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y libopenmpi-dev openmpi-bin
+          python -m pip install numpy scipy pytest mpi4py "nanobind-backend>=1.0"
+          python -m pip install --no-index --no-deps --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
+
   upload_pypi:
-    needs: [build_wheels, build_sdist]
+    needs: [build_wheels, build_sdist, smoke_test, mpi_smoke]
     runs-on: ubuntu-latest
     environment: pypi
     permissions:
@@ -93,14 +158,14 @@ jobs:
     # or, alternatively, upload to PyPI on every tag starting with 'v' (remove on: release above to use this)
     if: startsWith(github.ref, 'refs/tags/v')  || github.event_name == 'release'
     steps:
-      - uses: actions/download-artifact@v8
+      - uses: actions/download-artifact@3e5f45b2cfb9172054b4087a40e8e0b5a5461e7c # v8
         with:
           # unpacks all CIBW artifacts into dist/
           pattern: cibw-*
           path: dist
           merge-multiple: true
 
-      - uses: pypa/gh-action-pypi-publish@release/v1
+      - uses: pypa/gh-action-pypi-publish@dc37677b2e1c63e2034f94d8a5b11f265b73ba33 # release/v1
         #with:
           # To test: 
           # repository-url: https://test.pypi.org/legacy/

.gitignore

@@ -1,8 +1,21 @@
-# Build directories
-*build*/
-
-# IDE directories
-.idea/*
+# Build and generated directories
+/build/
+/_build/
+CMakeFiles/
+CMakeCache.txt
+cmake_install.cmake
+compile_commands.json
+
+# Editors and operating systems
+.idea/
+.vscode/
+.DS_Store
+
+# Python tooling
+.pytest_cache/
+.ruff_cache/
+__pycache__/
+*.py[cod]
 
 # Prerequisites
 *.d
@@ -36,5 +49,3 @@
 *.exe
 *.out
 *.app
-
-__pycache__

ALPS_VERSION.txt

@@ -0,0 +1 @@
+2.3.4

CITATION.md

@@ -0,0 +1,11 @@
+# Citing ALPS
+
+If ALPS contributes to published research, cite the latest framework paper below and any method-specific paper relevant to the application you used.
+
+## Framework paper
+
+B. Bauer *et al.*, “The ALPS project release 2.0: Open source software for strongly correlated systems,” *Journal of Statistical Mechanics: Theory and Experiment* **2011**, P05001 (2011). [doi:10.1088/1742-5468/2011/05/P05001](https://doi.org/10.1088/1742-5468/2011/05/P05001)
+
+## Method-specific papers
+
+The maintained list of implementation and algorithm papers for individual ALPS applications is available on the [ALPS documentation website](https://alps.comp-phys.org/documentation/pubs/refs/).