Enable binary wheels for all python versions and OS

.github/workflows/cibuildwheel.yml

@@ -0,0 +1,54 @@
+name: cibuildwheel
+
+on: [push, pull_request]
+
+jobs:
+  build_wheels:
+    name: Build wheels on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, windows-latest, macOS-latest] 
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: checkout submodules
+        run: git submodule update --init --recursive
+
+      # Used to host cibuildwheel
+      - uses: actions/setup-python@v4
+
+      - name: Install cibuildwheel and other dependencies
+        run: python -m pip install cibuildwheel==2.17.0 build wheel setuptools
+
+      - name: Build sdist
+        run: pipx run build --sdist --outdir wheelhouse
+        if: runner.os == 'Windows'
+
+      - name: Build wheels
+        run: python -m cibuildwheel --output-dir wheelhouse
+        # to supply options, put them in 'env', like:
+        env:
+          CIBW_ARCHS: auto64
+          CIBW_ARCHS_MACOS: "universal2"
+          # CIBW_BEFORE_BUILD: bash cpp/build.sh
+          CIBW_ENVIRONMENT_MACOS: MACOSX_DEPLOYMENT_TARGET=11.0
+          CIBW_ENVIRONMENT_LINUX: CXXFLAGS='-fconcepts'
+          CIBW_BUILD_VERBOSITY_WINDOWS: 2
+          CIBW_SKIP: "*pypy* *pp* *cp36* *cp37* *musl*"
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: binary-${{ matrix.os }}-${{ matrix.version }}
+          path: |
+            ./wheelhouse/*.whl
+            ./wheelhouse/*.tar.gz
+  merge:
+   runs-on: ubuntu-latest
+   needs: build_wheels
+   steps:
+     - name: Merge Artifacts
+       uses: actions/upload-artifact/merge@v4
+       with:
+         name: artifact
+         pattern: binary-*

CMakeLists.txt

@@ -0,0 +1,35 @@
+cmake_minimum_required(VERSION 3.16)
+cmake_policy(VERSION 3.12)
+project(KineticGas LANGUAGES C CXX)
+
+SET(CMAKE_CXX_STANDARD 17)
+
+if(NOT MSVC)
+  set(CMAKE_CXX_FLAGS "-Wall -Wextra -Wno-unknown-pragmas -Wno-sign-compare -pthread")
+  set(CMAKE_CXX_FLAGS_RELEASE "-O3 -Wno-unused-parameter")
+  set(CMAKE_CXX_FLAGS_DEBUG "-g -O0 -DDEBUG -Wno-unused-parameter -Wno-unused-const-variable")
+endif(NOT MSVC)
+
+set(SOURCES cpp/KineticGas.cpp cpp/KineticGas_mthr.cpp cpp/Spherical.cpp cpp/MieKinGas.cpp
+            cpp/Integration/Integration.cpp cpp/Factorial.cpp cpp/bindings.cpp)
+
+if (CMAKE_BUILD_TYPE MATCHES Release)
+    project(pykingas)
+    set(TARGET pykingas)
+else()
+    project(pykingas_d)
+    set(TARGET pykingas_d)
+endif()
+
+# Find the module development requirements (requires FindPython from 3.17 or
+# scikit-build-core's built-in backport)
+find_package(Python REQUIRED COMPONENTS Interpreter Development.Module)
+find_package(pybind11 CONFIG REQUIRED)
+
+# Add a library using FindPython's tooling (pybind11 also provides a helper like
+# this)
+python_add_library(${TARGET} MODULE ${SOURCES} WITH_SOABI)
+target_link_libraries(${TARGET} PRIVATE pybind11::headers)
+
+# The install directory is the output (wheel) directory
+install(TARGETS ${TARGET} DESTINATION pykingas)

cpp/MieKinGas.h

@@ -95,7 +95,7 @@ class MieKinGas : public Spherical {
     // Contact diameter related methods
     // bmax[i][j] is in units of sigma[i][j]
     // bmax = The maximum value of the impact parameter at which deflection angle (chi) is positive
-    std::vector<std::vector<double>> get_b_max(double T);
+    std::vector<std::vector<double>> get_b_max (double T) override;
     std::vector<std::vector<double>> get_collision_diameters(double rho, double T, const std::vector<double>& x) override;
     virtual std::vector<std::vector<double>> get_BH_diameters(double T);
     std::vector<std::vector<double>> get_vdw_alpha(){return alpha;}

cpp/bindings.cpp

@@ -67,9 +67,9 @@ using vector2d = std::vector<vector1d>;
 
 
 #ifndef DEBUG
-PYBIND11_MODULE(KineticGas_r, handle){
+PYBIND11_MODULE(pykingas, handle){
 #else
-PYBIND11_MODULE(KineticGas_d, handle){
+PYBIND11_MODULE(pykingas_d, handle){
 #endif
     handle.doc() = "Is this documentation? This is documentation.";
     handle.def("ipow", &ipow);

pykingas/__init__.py

@@ -24,9 +24,9 @@ class bcolors: # For fancy (readable) printing during tests
 args = sys.argv
 
 if '-debug' in args or 'debug' in args or '-d' in args:
-    from . import KineticGas_d as __cpp_Module__
+    from . import pykingas_d as __cpp_Module__
 else:
-    from . import KineticGas_r as __cpp_Module__
+    from . import pykingas as __cpp_Module__
 
 # Expose everything in the __cpp_Module__ through the pykingas module
 for _attr in dir(__cpp_Module__):

pyproject.toml

@@ -0,0 +1,40 @@
+[build-system]
+requires = ["scikit-build-core>=0.9.3", "pybind11"]
+build-backend = "scikit_build_core.build"
+
+
+[project]
+name = "pykingas"
+version = "2.0.0"
+description="Revised Enskog theory for Mie fluids, and other spherical potentials. Allows prediction of transport coefficients such as diffusion coefficients, viscosities, thermal diffusion coefficients and thermal conductivities. In dense, multicomponent gas mixtures and supercritical mixtures."
+readme = "README.md"
+authors = [
+  { name = "Vegard Gjeldvik Jervell", email = "vegard.g.j@icloud.com" },
+]
+requires-python = ">=3.7"
+classifiers = [
+  "Development Status :: 4 - Beta",
+  "License :: OSI Approved :: MIT License",
+  "Programming Language :: Python :: 3 :: Only",
+  "Programming Language :: Python :: 3.7",
+  "Programming Language :: Python :: 3.8",
+  "Programming Language :: Python :: 3.9",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+]
+
+[project.optional-dependencies]
+test = ["pytest"]
+
+
+[tool.scikit-build]
+wheel.expand-macos-universal-tags = true
+
+
+[tool.cibuildwheel]
+#test-command = "pytest {project}/tests"
+#test-requires = ["pytest", "numpy~=1.22", "scipy~=1.7", "thermopack~=2.2"]
+#test-extras = ["test"]
+#test-skip = ["*universal2:arm64"]
+build-verbosity = 1