wheel building with scikit build core

.github/workflows/ci.yml

@@ -145,9 +145,7 @@ jobs:
 
       - name: test
         shell: bash
-        run: |
-          CTEST_OUTPUT_ON_FAILURE=1 make test -C $GITHUB_WORKSPACE/build/
-          $GITHUB_WORKSPACE/tools/ci/gha-script.sh
+        run: $GITHUB_WORKSPACE/tools/ci/gha-script.sh
 
       - name: after_success
         shell: bash

.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
@@ -16,6 +16,11 @@ set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
 # Set module path
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Modules)
 
+# Conditionally find Python if building with scikit-build-core
+if(SKBUILD)
+  find_package(Python COMPONENTS Interpreter Development.Module REQUIRED)
+endif()
+
 # Enable correct usage of CXX_EXTENSIONS
 if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.22)
   cmake_policy(SET CMP0128 NEW)
@@ -36,6 +41,17 @@ 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})
@@ -310,23 +326,58 @@ 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)
+  # Find necessary packages
+  find_package(
+      Python
+      COMPONENTS Interpreter
+      REQUIRED
+  )
+  # Scikit-build installs OpenMC to ${SKBUILD_PLATLIB_DIR}/openmc
+  # So, set bin directory to root environment (install prefix/bin)
+  set(CMAKE_INSTALL_BINDIR ${SKBUILD_SCRIPTS_DIR})
+  # Unfortunately, OpenMC has lib directory in the openmc/lib subdirectory
+  set(CMAKE_INSTALL_LIBDIR lib)
+  set(SKBUILD_LIB_DIR ${CMAKE_INSTALL_LIBDIR}/python${Python_VERSION_MAJOR}.${Python_VERSION_MINOR}/site-packages/openmc/${CMAKE_INSTALL_LIBDIR})
+
+  # Auditwheel and Delocate need this when repairing the wheel
+  # Since OpenMC libs are installed in the openmc/core subdirectory
+  # Auditwheel and Delocate need this to find the OpenMC libs for openmc.data
+  # It's a bit of a hack, but it works
+  set(SKBUILD_REPAIR_WHEEL_PATCH openmc/${CMAKE_INSTALL_LIBDIR})
+  if(APPLE)
+    set(CMAKE_MACOSX_RPATH ON)
+    set(OPENMC_LIBRARY_RPATH "@loader_path")
+    set(OPENMC_PYTHON_MODULE_RPATH "@loader_path/${CMAKE_INSTALL_LIBDIR}")
+    set(OPENMC_BINARY_RPATH "@loader_path/../${SKBUILD_LIB_DIR};@loader_path/../${SKBUILD_REPAIR_WHEEL_PATCH};@loader_path/../../${SKBUILD_REPAIR_WHEEL_PATCH}")
+  elseif(UNIX)
+    set(OPENMC_LIBRARY_RPATH "$ORIGIN")
+    set(OPENMC_PYTHON_MODULE_RPATH "$ORIGIN/${CMAKE_INSTALL_LIBDIR}")
+    set(OPENMC_BINARY_RPATH "$ORIGIN/../${SKBUILD_LIB_DIR};$ORIGIN/../${SKBUILD_REPAIR_WHEEL_PATCH};$ORIGIN/../../${SKBUILD_REPAIR_WHEEL_PATCH}")
+  else()
+    set(OPENMC_LIBRARY_RPATH OFF)
+    set(OPENMC_PYTHON_MODULE_RPATH OFF)
+    set(OPENMC_BINARY_RPATH OFF)
+  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}")
-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)
 
+  # 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()
 #===============================================================================
 # libopenmc
 #===============================================================================
@@ -472,6 +523,14 @@ target_include_directories(libopenmc
 # Set compile flags
 target_compile_options(libopenmc PRIVATE ${cxxflags})
 
+if(SKBUILD)
+  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>)
@@ -577,16 +636,25 @@ 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)
 
+if(SKBUILD)
+  set_target_properties(
+    openmc
+    PROPERTIES
+    INSTALL_RPATH "${OPENMC_BINARY_RPATH}"
+    )
+endif()
+
 #===============================================================================
-# Python package
+# Copy libopenmc to Python module directory for development
 #===============================================================================
-
-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")
-
+if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+  set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
+  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")
+endif()
 #===============================================================================
 # Install executable, scripts, manpage, license
 #===============================================================================
@@ -606,6 +674,12 @@ install(EXPORT openmc-targets
   NAMESPACE OpenMC::
   DESTINATION ${INSTALL_CONFIGDIR})
 
+# Collect scripts
+file(GLOB SCRIPTS "${CMAKE_CURRENT_SOURCE_DIR}/scripts/*")
+
+# Install scripts to bin directory
+install(PROGRAMS ${SCRIPTS} DESTINATION ${CMAKE_INSTALL_BINDIR})
+
 install(FILES
   "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfig.cmake"
   "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/OpenMCConfigVersion.cmake"

Dockerfile

@@ -195,40 +195,21 @@ ENV LIBMESH_INSTALL_DIR=$HOME/LIBMESH
 # clone and install openmc
 RUN mkdir -p ${HOME}/OpenMC && cd ${HOME}/OpenMC \
     && git clone --shallow-submodules --recurse-submodules --single-branch -b ${openmc_branch} --depth=1 ${OPENMC_REPO} \
-    && mkdir build && cd build ; \
-    if [ ${build_dagmc} = "on" ] && [ ${build_libmesh} = "on" ]; then \
-        cmake ../openmc \
-            -DCMAKE_CXX_COMPILER=mpicxx \
-            -DOPENMC_USE_MPI=on \
-            -DHDF5_PREFER_PARALLEL=on \
-            -DOPENMC_USE_DAGMC=on \
-            -DOPENMC_USE_LIBMESH=on \
-            -DCMAKE_PREFIX_PATH="${DAGMC_INSTALL_DIR};${LIBMESH_INSTALL_DIR}" ; \
+    && cd openmc ; \
+    export SKBUILD_CMAKE_ARGS="-DCMAKE_CXX_COMPILER=mpicxx; \
+                                -DOPENMC_USE_MPI=on; \
+                                -DHDF5_PREFER_PARALLEL=on" \
+    if [ ${build_dagmc} = "on" ]; then \
+        SKBUILD_CMAKE_ARGS="${SKBUILD_CMAKE_ARGS}; \
+                            -DOPENMC_USE_DAGMC=on; \
+                            -DCMAKE_PREFIX_PATH=${DAGMC_INSTALL_DIR}" ; \
     fi ; \
-    if [ ${build_dagmc} = "on" ] && [ ${build_libmesh} = "off" ]; then \
-        cmake ../openmc \
-            -DCMAKE_CXX_COMPILER=mpicxx \
-            -DOPENMC_USE_MPI=on \
-            -DHDF5_PREFER_PARALLEL=on \
-            -DOPENMC_USE_DAGMC=ON \
-            -DCMAKE_PREFIX_PATH=${DAGMC_INSTALL_DIR} ; \
+    if [ ${build_libmesh} = "on" ]; then \
+        SKBUILD_CMAKE_ARGS="${SKBUILD_CMAKE_ARGS}; \
+                            -DOPENMC_USE_LIBMESH=on; \
+                            -DCMAKE_PREFIX_PATH=${LIBMESH_INSTALL_DIR}" ; \
     fi ; \
-    if [ ${build_dagmc} = "off" ] && [ ${build_libmesh} = "on" ]; then \
-        cmake ../openmc \
-            -DCMAKE_CXX_COMPILER=mpicxx \
-            -DOPENMC_USE_MPI=on \
-            -DHDF5_PREFER_PARALLEL=on \
-            -DOPENMC_USE_LIBMESH=on \
-            -DCMAKE_PREFIX_PATH=${LIBMESH_INSTALL_DIR} ; \
-    fi ; \
-    if [ ${build_dagmc} = "off" ] && [ ${build_libmesh} = "off" ]; then \
-        cmake ../openmc \
-            -DCMAKE_CXX_COMPILER=mpicxx \
-            -DOPENMC_USE_MPI=on \
-            -DHDF5_PREFER_PARALLEL=on ; \
-    fi ; \
-    make 2>/dev/null -j${compile_cores} install \
-    && cd ../openmc && pip install .[test,depletion-mpi] \
+    pip -v install .[test,depletion-mpi] \
     && python -c "import openmc"
 
 FROM build AS release

docs/source/devguide/workflow.rst

@@ -63,9 +63,9 @@ features and bug fixes. The general steps for contributing are as follows:
 
    .. code-block:: sh
 
-       git clone --recurse-submodules [email protected]:yourusername/openmc.git
-       cd openmc
-       git checkout -b newbranch develop
+      git clone --recurse-submodules [email protected]:yourusername/openmc.git
+      cd openmc
+      git checkout -b newbranch develop
 
 3. Run ``tools/dev/install-commit-hooks.sh`` to install a post-commit hook that
    runs clang-format on C++ files to apply :ref:`automatic code formatting
@@ -116,15 +116,14 @@ pip_. From the root directory of the OpenMC repository, run:
 
 .. code-block:: sh
 
-    python -m pip install -e .[test]
+   python -m pip install --no-build-isolation \
+                        -Ceditable.rebuild=true \
+                        -Ccmake.build-type=Debug \
+                        -Cbuild-dir=build \
+                        -ve ".[test]"
 
-This installs the OpenMC Python package in `"editable" mode
-<https://pip.pypa.io/en/stable/cli/pip_install/#editable-installs>`_ so that 1)
-it can be imported from a Python interpreter and 2) any changes made are
-immediately reflected in the installed version (that is, you don't need to keep
-reinstalling it). While the same effect can be achieved using the
-:envvar:`PYTHONPATH` environment variable, this is generally discouraged as it
-can interfere with virtual environments.
+This feature allows for rebuilding on initial import, providing 
+flexibility for iterative development or testing changes to the codebase.
 
 .. _git: http://git-scm.com/
 .. _GitHub: https://github.com/