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

@@ -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)
@@ -327,6 +332,11 @@ if("${isSystemDir}" STREQUAL "-1")
   set(CMAKE_INSTALL_RPATH "${CMAKE_INSTALL_FULL_LIBDIR}")
 endif()
 
+if(SKBUILD)
+  set(CMAKE_INSTALL_RPATH "$ORIGIN")
+  set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
+endif()
+
 #===============================================================================
 # libopenmc
 #===============================================================================
@@ -614,3 +624,8 @@ install(FILES man/man1/openmc.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1)
 install(FILES LICENSE DESTINATION "${CMAKE_INSTALL_DOCDIR}" RENAME copyright)
 install(DIRECTORY include/ DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 install(FILES "${CMAKE_BINARY_DIR}/include/openmc/version.h" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/openmc)
+
+if(SKBUILD)
+  install(TARGETS openmc RUNTIME DESTINATION openmc/bin)
+  install(TARGETS libopenmc LIBRARY DESTINATION openmc/bin)
+endif()

docs/source/quickinstall.rst

@@ -160,28 +160,19 @@ download and install OpenMC by entering the following commands in a terminal:
 
     git clone --recurse-submodules https://github.com/openmc-dev/openmc.git
     cd openmc
-    mkdir build && cd build
-    cmake ..
-    make
-    sudo make install
+    python -m pip install .
 
-This will build an executable named ``openmc`` and install it (by default in
-/usr/local/bin). If you do not have administrator privileges, the cmake command
-should specify an installation directory where you have write access, e.g.
+The easiest way to install it is using `pip <https://pip.pypa.io/en/stable/>`_.
+This `pip` command will install the `openmc` Python package and compile an executable named ``openmc``
+and install it (by default in the bin folder of the Python package directory).
 
 .. code-block:: sh
 
-    cmake -DCMAKE_INSTALL_PREFIX=$HOME/.local ..
-
-The :mod:`openmc` Python package must be installed separately. The easiest way
-to install it is using `pip <https://pip.pypa.io/en/stable/>`_.
-From the root directory of the OpenMC repository, run:
+    python -m pip install . --global-option="build_ext" --global-option="--" --global-option="-DOPENMC_USE_MPI=ON"
 
-.. code-block:: sh
-
-    python -m pip install .
 
+The compilion of the ``openmc`` can be customised by specifying CMake arguments.
 By default, OpenMC will be built with multithreading support. To build
-distributed-memory parallel versions of OpenMC using MPI or to configure other
-options, directions can be found in the :ref:`detailed installation instructions
+distributed-memory parallel versions of OpenMC using MPI the above command can be run.
+There are other options that can be set, more details can be found in the :ref:`detailed installation instructions
 <usersguide_build>`.

docs/source/usersguide/install.rst

@@ -175,9 +175,9 @@ feature can be used to access the installed packages.
 
 .. _install_source:
 
-----------------------
-Installing from Source
-----------------------
+--------------------------------
+Compiling from Source with CMake
+--------------------------------
 
 .. _prerequisites:
 
@@ -367,6 +367,8 @@ Note that first a build directory is created as a subdirectory of the source
 directory. The Makefile in the top-level directory will automatically perform an
 out-of-source build with default options.
 
+.. _cmake_arguemnts:
+
 CMakeLists.txt Options
 ++++++++++++++++++++++
 
@@ -505,15 +507,15 @@ To run the test suite, you will first need to download a pre-generated cross
 section library along with windowed multipole data. Please refer to our
 :ref:`devguide_tests` documentation for further details.
 
----------------------
-Installing Python API
----------------------
+-----------------------------------------------
+Installing Python API and compiling from source
+-----------------------------------------------
 
 If you installed OpenMC using :ref:`Conda <install_conda>`, no further steps are
 necessary in order to use OpenMC's :ref:`Python API <pythonapi>`. However, if
-you are :ref:`installing from source <install_source>`, the Python API is not
-installed by default when ``make install`` is run because in many situations it
-doesn't make sense to install a Python package in the same location as the
+you are :ref:`Compiling from Source with CMake <install_source>`, the Python API
+is not installed by default when ``make install`` is run because in many situations
+it doesn't make sense to install a Python package in the same location as the
 ``openmc`` executable (for example, if you are installing the package into a
 `virtual environment <https://docs.python.org/3/tutorial/venv.html>`_). The
 easiest way to install the :mod:`openmc` Python package is to use pip_, which is
@@ -527,7 +529,27 @@ distribution/repository, run:
 pip will first check that all :ref:`required third-party packages
 <usersguide_python_prereqs>` have been installed, and if they are not present,
 they will be installed by downloading the appropriate packages from the Python
-Package Index (`PyPI <https://pypi.org/>`_).
+Package Index (`PyPI <https://pypi.org/>`_). The pip command will also compile
+an executable named ``openmc`` and install it (by default in the bin folder of
+the Python package directory).
+
+Passing CMake Options to via pip
+--------------------------------
+
+If you need to pass CMake options to the build process, you can do so by
+running pip install with some additional options. All the CMake arguments
+covered in the :ref:`CMakeLists.txt Options<cmake_arguemnts>` are supported.
+For example, to build OpenMC with MPI support, you can run:
+
+.. code-block:: sh
+
+    python -m pip install . --global-option="build_ext" --global-option="--" --global-option="-DOPENMC_USE_MPI=ON"
+
+To build OpenMC with DAGMC support two CMake arguments are needed, you can run:
+
+.. code-block:: sh
+
+    python -m pip install . --global-option="build_ext" --global-option="--" --global-option="-DOPENMC_USE_DAGMC=ON" --global-option="-DDAGMC_ROOT=/path/to/dagmc/installation"
 
 Installing in "Development" Mode
 --------------------------------

openmc/__init__.py

@@ -34,6 +34,7 @@
 from openmc.polynomial import *
 from openmc.tracks import *
 from .config import *
+from .openmc_exec import main
 
 # Import a few names from the model module
 from openmc.model import Model

openmc/openmc_exec.py

@@ -0,0 +1,18 @@
+#!/usr/bin/env python3
+
+# helper script that launches the openmc binary
+
+import os
+import sys
+import sysconfig
+from pathlib import Path
+
+
+def main():
+    os.execv(
+        Path(sysconfig.get_path("platlib")) / "openmc" / "bin" / "openmc", sys.argv
+    )
+
+
+if __name__ == "__main__":
+    main()

pyproject.toml

@@ -1,5 +1,6 @@
 [build-system]
-requires = ["setuptools", "wheel", "numpy", "cython"]
+requires = ["setuptools", "wheel", "numpy", "cython", "scikit-build-core"]
+build-backend = "scikit_build_core.build"
 
 [project]
 name = "openmc"
@@ -73,3 +74,9 @@ openmc-track-to-vtk = "scripts.openmc_track_to_vtk:main"
 openmc-update-inputs = "scripts.openmc_update_inputs:main"
 openmc-update-mgxs = "scripts.openmc_update_mgxs:main"
 openmc-voxel-to-vtk = "scripts.openmc_voxel_to_vtk:main"
+openmc = "openmc.openmc_exec:main"
+
+[tool.scikit-build]
+cmake.verbose = true
+# cmake args can be passed in here or in the command line via exports or inline with the pip install
+cmake.args = ["-DCMAKE_BUILD_TYPE=RELEASE"]

setup.py

@@ -1,13 +1,20 @@
 #!/usr/bin/env python
 
+import os
 import numpy as np
-from setuptools import setup
+from setuptools import setup, Extension
 from Cython.Build import cythonize
 
 
+class OpenMCExtension(Extension):
+    def __init__(self, name, cmake_lists_dir=".", sources=[], **kwa):
+        Extension.__init__(self, name, sources=sources, **kwa)
+        self.cmake_lists_dir = os.path.abspath(cmake_lists_dir)
+
+
 kwargs = {
     # Cython is used to add resonance reconstruction and fast float_endf
-    'ext_modules': cythonize('openmc/data/*.pyx'),
+    'ext_modules': cythonize('openmc/data/*.pyx') + [OpenMCExtension('libopenmc')],
     'include_dirs': [np.get_include()]
 }
 

tools/ci/gha-install.py

@@ -1,57 +1,51 @@
 import os
-import shutil
 import subprocess
 
 
 def install(omp=False, mpi=False, phdf5=False, dagmc=False, libmesh=False, ncrystal=False):
-    # Create build directory and change to it
-    shutil.rmtree('build', ignore_errors=True)
-    os.mkdir('build')
-    os.chdir('build')
 
     # Build in debug mode by default with support for MCPL
-    cmake_cmd = ['cmake', '-DCMAKE_BUILD_TYPE=Debug', '-DOPENMC_USE_MCPL=on']
+    pip_command = ['pip', 'install', '.[test,vtk]']
+    pip_suffix = ['--config-settings=cmake.args=-DCMAKE_BUILD_TYPE=ON;-DOPENMC_USE_MCPL=ON']
 
     # Turn off OpenMP if specified
     if not omp:
-        cmake_cmd.append('-DOPENMC_USE_OPENMP=off')
+        pip_suffix.append('-DOPENMC_USE_OPENMP=off')
 
     # Use MPI wrappers when building in parallel
     if mpi:
-        cmake_cmd.append('-DOPENMC_USE_MPI=on')
+        pip_suffix.append('-DOPENMC_USE_MPI=on')
 
     # Tell CMake to prefer parallel HDF5 if specified
     if phdf5:
         if not mpi:
             raise ValueError('Parallel HDF5 must be used in '
                              'conjunction with MPI.')
-        cmake_cmd.append('-DHDF5_PREFER_PARALLEL=ON')
+        pip_suffix.append('-DHDF5_PREFER_PARALLEL=ON')
     else:
-        cmake_cmd.append('-DHDF5_PREFER_PARALLEL=OFF')
+        pip_suffix.append('-DHDF5_PREFER_PARALLEL=OFF')
 
     if dagmc:
-        cmake_cmd.append('-DOPENMC_USE_DAGMC=ON')
-        cmake_cmd.append('-DCMAKE_PREFIX_PATH=~/DAGMC')
+        pip_suffix.append('-DOPENMC_USE_DAGMC=ON')
+        pip_suffix.append('-DCMAKE_PREFIX_PATH=~/DAGMC')
 
     if libmesh:
-        cmake_cmd.append('-DOPENMC_USE_LIBMESH=ON')
+        pip_suffix.append('-DOPENMC_USE_LIBMESH=ON')
         libmesh_path = os.environ.get('HOME') + '/LIBMESH'
-        cmake_cmd.append('-DCMAKE_PREFIX_PATH=' + libmesh_path)
+        pip_suffix.append('-DCMAKE_PREFIX_PATH=' + libmesh_path)
 
     if ncrystal:
-        cmake_cmd.append('-DOPENMC_USE_NCRYSTAL=ON')
+        pip_suffix.append('-DOPENMC_USE_NCRYSTAL=ON')
         ncrystal_cmake_path = os.environ.get('HOME') + '/ncrystal_inst/lib/cmake'
-        cmake_cmd.append(f'-DCMAKE_PREFIX_PATH={ncrystal_cmake_path}')
+        pip_suffix.append(f'-DCMAKE_PREFIX_PATH={ncrystal_cmake_path}')
 
     # Build in coverage mode for coverage testing
-    cmake_cmd.append('-DOPENMC_ENABLE_COVERAGE=on')
+    pip_suffix.append('-DOPENMC_ENABLE_COVERAGE=on')
 
+    pip_command.append(';'.join(pip_suffix))
     # Build and install
-    cmake_cmd.append('..')
-    print(' '.join(cmake_cmd))
-    subprocess.check_call(cmake_cmd)
-    subprocess.check_call(['make', '-j4'])
-    subprocess.check_call(['sudo', 'make', 'install'])
+    print(' '.join(pip_command))
+    subprocess.check_call(pip_command)
 
 def main():
     # Convert Travis matrix environment variables into arguments for install()