wheel building with scikit build core

.github/workflows/ci.yml

@@ -98,6 +98,7 @@ jobs:
         run: |
           echo "OPENMC_CROSS_SECTIONS=$HOME/nndc_hdf5/cross_sections.xml" >> $GITHUB_ENV
           echo "OPENMC_ENDF_DATA=$HOME/endf-b-vii.1" >> $GITHUB_ENV
+          echo "LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV
 
       - name: Apt dependencies
         shell: bash

.github/workflows/docker-publish-manylinux.yml

@@ -0,0 +1,111 @@
+name: Build & Publish Manylinux Images
+
+on:
+  # allows us to run workflows manually
+  workflow_dispatch:
+  push:
+    paths:
+      - "tools/ci/manylinux.dockerfile"
+      - ".github/workflows/docker-publish-manylinux.yml"
+
+jobs:
+  build-dependency-and-test-img:
+    runs-on: ubuntu-latest
+
+    strategy:
+      fail-fast: false
+      matrix:
+        manylinux_image: [
+            manylinux_2_28_x86_64
+            ]
+        compiler: [
+            gcc,
+            openmpi
+            ]
+
+    name: Installing Dependencies, Building OpenMC and running tests
+    steps:
+      - name: default environment
+        run: |
+          echo "tag-latest-on-default=false" >> "$GITHUB_ENV"
+
+      - name: condition on trigger parameters
+        if: ${{ github.repository_owner == 'openmc-dev' && github.ref == 'refs/heads/develop' }}
+        run: |
+          echo "tag-latest-on-default=true" >> "$GITHUB_ENV"
+
+      - name: Log in to the Container registry
+        uses: docker/login-action@v2
+        with:
+          registry: ghcr.io
+          username: ${{ github.repository_owner }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Checkout repository
+        uses: actions/checkout@v3
+
+      - name: Configure docker image tag
+        run: |
+          image_base_tag=ghcr.io/${{ github.repository_owner }}/
+          image_base_tag+=openmc-${{ matrix.manylinux_image }}
+          image_base_tag+=-${{ matrix.compiler}}
+          echo "image_base_tag=${image_base_tag}" >> "$GITHUB_ENV"
+
+      - name: Installing Dependencies in Docker image
+        uses: firehed/[email protected]
+        with:
+          repository: ${{ env.image_base_tag }}
+          stages: base, dependencies, python-dependencies
+          server-stage: openmc
+          quiet: false
+          parallel: true
+          tag-latest-on-default: ${{ env.tag-latest-on-default }}
+          dockerfile: tools/ci/manylinux.dockerfile
+          build-args: >
+            MANYLINUX_IMAGE=${{ matrix.manylinux_image }},
+            COMPILER=${{ matrix.compiler }}
+  push_stable_ci_img:
+    needs: [build-dependency-and-test-img]
+    runs-on: ubuntu-latest
+
+    strategy:
+      matrix:
+        manylinux_image: [
+            manylinux_2_28_x86_64
+            ]
+        compiler: [
+            gcc,
+            openmpi
+            ]
+
+    name: Pushing final images
+    steps:
+      - name: Log in to the Container registry
+        if: ${{ github.repository_owner == 'openmc-dev' }}
+        uses: docker/login-action@v2
+        with:
+          registry: ghcr.io
+          username: ${{ github.repository_owner }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Configure docker image tag
+        if: ${{ github.repository_owner == 'openmc-dev' }}
+        run: |
+          image_base_tag=ghcr.io/${{ github.repository_owner }}/
+          image_base_tag+=openmc-${{ matrix.manylinux_image }}
+          image_base_tag+=-${{ matrix.compiler}}
+          echo "image_base_tag=${image_base_tag}" >> "$GITHUB_ENV"
+
+      - name: Push Image as latest img
+        if: ${{ github.repository_owner == 'openmc-dev' && github.ref == 'refs/heads/develop' }}
+        uses: akhilerm/[email protected]
+        with:
+          src: ${{ env.image_base_tag }}/openmc:latest
+          dst: ${{ env.image_base_tag }}:latest
+
+      - name: Push Image as latest img
+        if: ${{ github.repository_owner == 'openmc-dev' && github.ref == 'refs/heads/develop' }}
+        uses: akhilerm/[email protected]
+        with:
+          src: ${{ env.image_base_tag }}:latest
+          dst: ${{ env.image_base_tag }}:stable

.github/workflows/pypi.yml

@@ -0,0 +1,57 @@
+name: Publish wheels to PyPI
+
+on:
+  # allows running workflows manually
+  workflow_dispatch:
+
+  release:
+    types: [published]
+
+jobs:
+  main:
+    name: Build wheels on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - os: ubuntu-latest
+            arch: manylinux_x86_64
+          - os: macos-13
+            arch: macosx_x86_64
+          - os: macos-14
+            arch: macosx_arm64
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+        with:
+          submodules: recursive
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          CIBW_BUILD: "cp*-${{ matrix.arch }}"
+          CIBW_ARCHS_LINUX: "x86_64"
+          CIBW_MANYLINUX_X86_64_IMAGE: ghcr.io/${{ github.repository_owner }}/openmc-manylinux_2_28_x86_64-gcc/python-dependencies:latest
+          CIBW_ARCHS_MACOS: "native"
+          CIBW_BEFORE_BUILD_MACOS: |
+            brew install llvm cmake xtensor hdf5 python libomp libpng
+          CIBW_ENVIRONMENT_MACOS: >
+            MACOSX_DEPLOYMENT_TARGET=${{ matrix.os == 'macos-14' && '14.0' || '13.0' }}
+            DYLD_LIBRARY_PATH=/usr/local/opt/gcc/lib/gcc/current/:$DYLD_LIBRARY_PATH
+            CXX=$(brew --prefix llvm)/bin/clang++
+            HDF5_ROOT=$(brew --prefix hdf5)
+          CIBW_BUILD_FRONTEND: "build"
+        with:
+          package-dir: openmc
+          output-dir: wheelhouse
+          config-file: "{package}/pyproject.toml"
+
+      - name: Publish package to PyPI
+        if: success()
+        env:
+          TWINE_USERNAME: __token__
+          TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
+        run: |
+          twine upload wheelhouse/*.whl

.gitignore

@@ -43,9 +43,6 @@ results_test.dat
 # Test
 .pytest_cache/
 
-# HDF5 files
-*.h5
-
 # Build files
 src/CMakeCache.txt
 src/CMakeFiles/

.readthedocs.yaml

@@ -1,9 +1,14 @@
 version: 2
 
 build:
-  os: "ubuntu-20.04"
+  os: "ubuntu-22.04"
   tools:
     python: "3.10"
+  apt_packages:
+    - g++
+    - cmake
+    - libhdf5-dev
+    - libpng-dev
 
 sphinx:
   configuration: docs/source/conf.py

CMakeLists.txt

@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.16 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.18 FATAL_ERROR)
 project(openmc C CXX)
 
 # Set version numbers
@@ -36,6 +36,17 @@ option(OPENMC_USE_MCPL        "Enable MCPL"
 option(OPENMC_USE_NCRYSTAL    "Enable support for NCrystal scattering"               OFF)
 option(OPENMC_USE_UWUW        "Enable UWUW"                                          OFF)
 
+message(STATUS "OPENMC_USE_OPENMP ${OPENMC_USE_OPENMP}")
+message(STATUS "OPENMC_BUILD_TESTS ${OPENMC_BUILD_TESTS}")
+message(STATUS "OPENMC_ENABLE_PROFILE ${OPENMC_ENABLE_PROFILE}")
+message(STATUS "OPENMC_ENABLE_COVERAGE ${OPENMC_ENABLE_COVERAGE}")
+message(STATUS "OPENMC_USE_DAGMC ${OPENMC_USE_DAGMC}")
+message(STATUS "OPENMC_USE_LIBMESH ${OPENMC_USE_LIBMESH}")
+message(STATUS "OPENMC_USE_MPI ${OPENMC_USE_MPI}")
+message(STATUS "OPENMC_USE_MCPL ${OPENMC_USE_MCPL}")
+message(STATUS "OPENMC_USE_NCRYSTAL ${OPENMC_USE_NCRYSTAL}")
+message(STATUS "OPENMC_USE_UWUW ${OPENMC_USE_UWUW}")
+
 # Warnings for deprecated options
 foreach(OLD_OPT IN ITEMS "openmp" "profile" "coverage" "dagmc" "libmesh")
   if(DEFINED ${OLD_OPT})
@@ -67,6 +78,9 @@ foreach(OLD_BLD in ITEMS "debug" "optimize")
   endif()
 endforeach()
 
+# Include the GenerateScript.cmake file
+include(cmake/GenerateScript.cmake)
+
 #===============================================================================
 # Set a default build configuration if not explicitly specified
 #===============================================================================
@@ -310,23 +324,48 @@ include(GNUInstallDirs)
 # installed one in CMAKE_INSTALL_PREFIX. Ref:
 # https://gitlab.kitware.com/cmake/community/wikis/doc/cmake/RPATH-handling
 
-# use, i.e. don't skip the full RPATH for the build tree
-set(CMAKE_SKIP_BUILD_RPATH  FALSE)
 
-# when building, don't use the install RPATH already
-# (but later on when installing)
-set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
+if(SKBUILD)
+  # By default, scikit-build will install everything to ${SKBUILD_PLATLIB_DIR}/openmc
+  # Install include and bin directories to ${SKBUILD_PLATLIB_DIR}/openmc/SKBUILD_SUBDIR
+  set(SKBUILD_SUBDIR core/)
+  set(CMAKE_INSTALL_BINDIR ${SKBUILD_SUBDIR}${CMAKE_INSTALL_BINDIR})
+  set(CMAKE_INSTALL_INCLUDEDIR ${SKBUILD_SUBDIR}${CMAKE_INSTALL_INCLUDEDIR})
+  set(CMAKE_INSTALL_DATADIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_DATADIR})
+  set(CMAKE_INSTALL_DOCDIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_DOCDIR})
+  set(CMAKE_INSTALL_INFODIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_INFODIR})
+  set(CMAKE_INSTALL_MANDIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_MANDIR})
+  set(CMAKE_INSTALL_LOCALEDIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_LOCALEDIR})
+  set(CMAKE_INSTALL_LOCALSTATEDIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_LOCALSTATEDIR})
+  set(CMAKE_INSTALL_RUNSTATEDIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_RUNSTATEDIR})
+
+  # Set RPATH
+  if(APPLE)
+    set(CMAKE_MACOSX_RPATH ON)
+    set(OPENMC_LIBRARY_RPATH "@loader_path")
+    set(OPENMC_BINARY_RPATH "@loader_path/../${CMAKE_INSTALL_LIBDIR}")
+  elseif(UNIX)
+    set(OPENMC_LIBRARY_RPATH "$ORIGIN")
+    set(OPENMC_BINARY_RPATH "$ORIGIN/../${CMAKE_INSTALL_LIBDIR}")
+  endif()
+else()
+  # use, i.e. don't skip the full RPATH for the build tree
+  set(CMAKE_SKIP_BUILD_RPATH  FALSE)
 
-# add the automatically determined parts of the RPATH
-# which point to directories outside the build tree to the install RPATH
-set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
+  # when building, don't use the install RPATH already
+  # (but later on when installing)
+  set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
 
-# the RPATH to be used when installing, but only if it's not a system directory
-list(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES "${CMAKE_INSTALL_FULL_LIBDIR}" isSystemDir)
-if("${isSystemDir}" STREQUAL "-1")
-  set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_FULL_LIBDIR}")
+  # the RPATH to be used when installing, but only if it's not a system directory
+  list(FIND CMAKE_PLATFORM_IMPLICIT_LINK_DIRECTORIES "${CMAKE_INSTALL_FULL_LIBDIR}" isSystemDir)
+  if("${isSystemDir}" STREQUAL "-1")
+    set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_FULL_LIBDIR}")
+  endif()
 endif()
 
+# add the automatically determined parts of the RPATH
+# which point to directories outside the build tree to the install RPATH
+set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
 #===============================================================================
 # libopenmc
 #===============================================================================
@@ -465,14 +504,22 @@ endif()
 
 target_include_directories(libopenmc
   PUBLIC
-    $<INSTALL_INTERFACE:include>
+    $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>
     $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>
     ${HDF5_INCLUDE_DIRS}
 )
 
 # Set compile flags
 target_compile_options(libopenmc PRIVATE ${cxxflags})
 
+if(OPENMC_LIBRARY_RPATH)
+  set_target_properties(
+    libopenmc
+    PROPERTIES
+    INSTALL_RPATH "${OPENMC_LIBRARY_RPATH}"
+    )
+endif()
+
 # Add include directory for configured version file
 target_include_directories(libopenmc
   PUBLIC $<BUILD_INTERFACE:${CMAKE_BINARY_DIR}/include>)
@@ -581,15 +628,16 @@ target_compile_features(openmc PUBLIC cxx_std_17)
 target_compile_features(libopenmc PUBLIC cxx_std_17)
 set_target_properties(openmc libopenmc PROPERTIES CXX_EXTENSIONS OFF)
 
-#===============================================================================
-# Python package
-#===============================================================================
+generate_and_install_python_script(openmc)
 
-add_custom_command(TARGET libopenmc POST_BUILD
-  COMMAND ${CMAKE_COMMAND} -E copy
-  $<TARGET_FILE:libopenmc>
-  ${CMAKE_CURRENT_SOURCE_DIR}/openmc/lib/$<TARGET_FILE_NAME:libopenmc>
-  COMMENT "Copying libopenmc to Python module directory")
+# Set rpath for openmc executable
+if(OPENMC_BINARY_RPATH)
+  set_target_properties(
+    openmc
+    PROPERTIES
+    INSTALL_RPATH "${OPENMC_BINARY_RPATH}"
+    )
+endif()
 
 #===============================================================================
 # Install executable, scripts, manpage, license
@@ -598,17 +646,35 @@ add_custom_command(TARGET libopenmc POST_BUILD
 configure_file(cmake/OpenMCConfig.cmake.in "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake" @ONLY)
 configure_file(cmake/OpenMCConfigVersion.cmake.in "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfigVersion.cmake" @ONLY)
 
-set(INSTALL_CONFIGDIR ${CMAKE_INSTALL_LIBDIR}/cmake/OpenMC)
+if(SKBUILD)
+  set(INSTALL_CONFIGDIR ${SKBUILD_DATA_DIR}/${CMAKE_INSTALL_LIBDIR}/cmake/OpenMC)
+else()
+  set(INSTALL_CONFIGDIR ${CMAKE_INSTALL_LIBDIR}/cmake/OpenMC)
+endif()
+
 install(TARGETS openmc libopenmc
   EXPORT openmc-targets
   RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
-  LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
-  ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+  LIBRARY DESTINATION ${SKBUILD_SUBDIR}${CMAKE_INSTALL_LIBDIR}
+  ARCHIVE DESTINATION ${SKBUILD_SUBDIR}${CMAKE_INSTALL_LIBDIR}
 )
+
+set(INSTALL_TARGETDIR ${SKBUILD_SUBDIR}${CMAKE_INSTALL_LIBDIR}/cmake/OpenMC)
 install(EXPORT openmc-targets
   FILE OpenMCTargets.cmake
   NAMESPACE OpenMC::
-  DESTINATION ${INSTALL_CONFIGDIR})
+  DESTINATION ${INSTALL_TARGETDIR}
+)
+
+# Collect scripts
+file(GLOB SCRIPTS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/*")
+
+# Install scripts to bin directory
+if(SKBUILD)
+  install(PROGRAMS ${SCRIPTS} DESTINATION ${SKBUILD_SCRIPTS_DIR})
+else()
+  install(PROGRAMS ${SCRIPTS} DESTINATION ${CMAKE_INSTALL_BINDIR})
+endif()
 
 install(FILES
   "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake"