Python wheels

.github/workflows/build-wheels.yml

@@ -0,0 +1,63 @@
+name: Build Wheels
+
+on: [push, workflow_dispatch]
+
+jobs:
+  build_wheels:
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - runs-on: ubuntu-20.04
+            cibw-arch: manylinux_x86_64
+          - runs-on: macos-latest
+            cibw-arch: macosx_x86_64
+          - runs-on: macos-latest
+            cibw-arch: macosx_arm64
+
+    name: Build wheels on ${{ matrix.cibw-arch }}
+    runs-on: ${{ matrix.runs-on }}
+
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+        with:
+          submodules: "recursive"
+
+      - name: Build wheels
+        uses: pypa/[email protected]
+        env:
+          CIBW_BUILD: "cp311-${{ matrix.cibw-arch }}"
+          CIBW_ARCHS_MACOS: x86_64 arm64
+          CIBW_ARCHS_LINUX: x86_64
+          CIBW_MANYLINUX_X86_64_IMAGE: manylinux_2_28
+          CIBW_ENVIRONMENT_LINUX: LD_LIBRARY_PATH="/usr/local/lib64:${LD_LIBRARY_PATH}" PIP_ONLY_BINARY="numpy"
+          CIBW_BEFORE_ALL_LINUX: |
+            set -eu
+            dnf install -y epel-release
+            dnf config-manager --enable epel
+            dnf install -y sudo cmake eigen3-devel gcc gcc-c++ wget hdf5-devel
+            bash build-deps.sh
+            echo "LD_LIBRARY_PATH: ${LD_LIBRARY_PATH}"
+
+          CIBW_ENVIRONMENT_MACOS: MACOS_DEPLOYMENT_TARGET=10.9 CMAKE_OSX_ARCHITECTURES=${{ matrix.cibw-arch == 'macosx_x86_64' && 'x86_64' || matrix.cibw-arch == 'macosx_arm64' && 'arm64' || '' }} PIP_ONLY_BINARY="numpy"
+          CIBW_BEFORE_ALL_MACOS: |
+            set -eu
+            if [ "$CMAKE_OSX_ARCHITECTURES" == "arm64" ]; then
+              # Uninstall libpng so we can get the correct version
+              dependent_packages=$(brew uses --installed libpng)
+              brew uninstall --ignore-dependencies $dependent_packages libpng
+              PACKAGES=(libpng libaec eigen hdf5)
+              for PACKAGE in "${PACKAGES[@]}"
+              do
+                  brew fetch --force --bottle-tag=arm64_big_sur $PACKAGE
+                  brew install $(brew --cache --bottle-tag=arm64_big_sur $PACKAGE)
+              done
+            else
+              brew install eigen hdf5
+            fi
+            bash build-deps.sh
+
+      - uses: actions/upload-artifact@v3
+        with:
+          path: ./wheelhouse/*.whl

CMakeLists.txt

@@ -570,6 +570,12 @@ add_custom_command(TARGET libopenmc POST_BUILD
   ${CMAKE_CURRENT_SOURCE_DIR}/openmc/lib/$<TARGET_FILE_NAME:libopenmc>
   COMMENT "Copying libopenmc to Python module directory")
 
+add_custom_command(TARGET openmc POST_BUILD
+  COMMAND ${CMAKE_COMMAND} -E copy
+  $<TARGET_FILE:openmc>
+  ${CMAKE_CURRENT_SOURCE_DIR}/openmc/lib/$<TARGET_FILE_NAME:openmc>
+  COMMENT "Copying openmc binary to Python module directory")
+
 #===============================================================================
 # Install executable, scripts, manpage, license
 #===============================================================================

build-deps.sh

@@ -0,0 +1,53 @@
+#!/bin/bash
+set -eu
+
+# pip install numpy==1.25.1 cython==0.29.36 # required for MOAB install (silly)
+
+# It's important to use LLVM clang rather than Apple clang
+# CC=/opt/homebrew/Cellar/llvm/16.0.6/bin/clang
+# CXX=/opt/homebrew/Cellar/llvm/16.0.6/bin/clang++
+
+NUM_CORES=2
+
+# 5.5.0 breaks with pyne std::isnan bug
+MOAB_TAG='5.3.0'
+MOAB_REPO='https://bitbucket.org/fathomteam/moab/'
+
+DAGMC_TAG='v3.2.2'
+DAGMC_REPO='https://github.com/svalinn/DAGMC'
+
+# MOAB
+# WARNING: CMake often gets wrong python path. Check logs in case of error.
+git clone  --single-branch -b ${MOAB_TAG} --depth 1 ${MOAB_REPO}
+pushd moab
+cmake -S . -B build \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DENABLE_HDF5=ON \
+    -DENABLE_NETCDF=OFF \
+    -DBUILD_SHARED_LIBS=ON \
+    -DENABLE_FORTRAN=OFF \
+    -DENABLE_BLASLAPACK=OFF \
+    -DENABLE_PYMOAB=OFF
+cmake --build build -j $NUM_CORES
+sudo cmake --build build -t install
+popd
+
+# DAGMC
+git clone --shallow-submodules --recurse-submodules --single-branch -b ${DAGMC_TAG} --depth 1 ${DAGMC_REPO}
+pushd DAGMC
+# MANUAL: Fix isnan problem in pyne.h and pyne.cpp, changing isnan to std::isnan
+cmake -S . -B build \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DBUILD_TALLY=ON \
+    -DMOAB_DIR=/usr/local \
+    -DBUILD_STATIC_LIBS=OFF
+sudo cmake --build build -j $NUM_CORES -t install
+popd
+
+# OpenMC
+# build dir is claimed by bdist_wheel
+cmake -S . -B bld \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_BUILD_TESTS=OFF \
+    -DOPENMC_USE_DAGMC=ON
+cmake --build bld -j 8

scripts/openmc

@@ -0,0 +1,6 @@
+#!/usr/bin/env python3
+import os
+import sysconfig
+import sys
+
+os.execv(sysconfig.get_path("platlib") + "/openmc/lib/openmc", sys.argv)

setup.py

@@ -23,11 +23,11 @@
     'name': 'openmc',
     'version': version,
     'packages': find_packages(exclude=['tests*']),
-    'scripts': glob.glob('scripts/openmc-*'),
+    'scripts': glob.glob('scripts/openmc*'),
 
     # Data files and libraries
     'package_data': {
-        'openmc.lib': ['libopenmc.{}'.format(suffix)],
+        'openmc.lib': ['libopenmc.{}'.format(suffix), 'openmc'],
         'openmc.data': ['mass_1.mas20.txt', 'BREMX.DAT', 'half_life.json', '*.h5'],
         'openmc.data.effective_dose': ['*.txt']
     },