Refactoring pycompadre with nanobind

.github/workflows/pycompadre_sdist.yml

@@ -27,7 +27,7 @@ jobs:
     - name: Setup python
       uses: actions/setup-python@v2
       with:
-        python-version: '3.9'
+        python-version: '3.10'
         architecture: x64
 
     - name: Install Python dependencies
@@ -36,17 +36,10 @@ jobs:
         pip install numpy build
 
     - name: Generate Python package (parallel)
-      if: ${{ matrix.pycompadre-type == 'pycompadre' }}
       run: |
           cd ${{github.workspace}}/pycompadre
           echo "./install.sh -p"
           ./install.sh -p
-    - name: Generate Python package (serial)
-      if: ${{ matrix.pycompadre-type == 'pycompadre-serial' }}
-      run: |
-          cd ${{github.workspace}}/pycompadre
-          echo "./install.sh -p -s"
-          ./install.sh -p -s
 
     - uses: actions/upload-artifact@v4
       with:

CMakeLists.txt

@@ -103,15 +103,17 @@ else() # Raw CMake Project
   bob_option(Compadre_USE_MPI "Use MPI (not needed for Compadre toolkit)" OFF)
   set(PYTHON_LIBRARY_PREFIX "..") # relative to examples folder
   bob_input(PYTHON_EXECUTABLE "" PATH "Python executable location")
-  IF(NOT(PYTHON_EXECUTABLE))
-    MESSAGE(STATUS "Python executable location PYTHON_EXECUTABLE not given. Search made using 'which python'")
-    EXECUTE_PROCESS(
-      COMMAND which "python"
-      OUTPUT_VARIABLE PYTHON_EXECUTABLE
-      OUTPUT_STRIP_TRAILING_WHITESPACE )
-  ENDIF()
-  MESSAGE(STATUS "PYTHON_EXECUTABLE: ${PYTHON_EXECUTABLE}")
   if (Compadre_USE_PYTHON)
+    IF(PYTHON_EXECUTABLE)
+      set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}")
+    ENDIF()
+    find_package(Python REQUIRED COMPONENTS Interpreter Development)
+    if (${Python_VERSION} VERSION_LESS "3.10")
+        MESSAGE(FATAL_ERROR "
+        Compadre_USE_PYTHON:BOOL=ON but Python version <3.10 is not supported.
+        ")
+    endif()
+    MESSAGE(STATUS "Python_EXECUTABLE: ${Python_EXECUTABLE}")
     # change RPATH for a flat directory structure
     # when installing pycompadre as Python package
     if (PYTHON_CALLING_BUILD)
@@ -516,25 +518,15 @@ else() # Raw CMake Project
   endif()
 
   if(Compadre_USE_PYTHON)
-    set(CMAKE_POLICY_DEFAULT_CMP0127 OLD)
-    if (CMAKE_CXX_COMPILER_ID STREQUAL "XL")
-        MESSAGE(FATAL_ERROR "
-        IBM XL compiler not supported for pybind11.
-        Set Compadre_USE_PYTHON:BOOL=OFF or switch compilers.
-        ")
-    endif()
-    if (PYTHON_CALLING_BUILD)
-        find_package(pybind11 REQUIRED)
-    else()
-        add_subdirectory(pycompadre/pybind11)
-    endif()
-    if (${PYTHON_VERSION} VERSION_LESS "3.10")
-        MESSAGE(FATAL_ERROR "
-        Compadre_USE_PYTHON:BOOL=ON but Python version <3.10 is not supported.
-        ")
-    endif()
-    pybind11_add_module(_pycompadre pycompadre/pycompadre.cpp)
-    target_link_libraries(_pycompadre PUBLIC compadre)
+    execute_process(
+        COMMAND "${Python_EXECUTABLE}" -m nanobind --cmake_dir
+        OUTPUT_STRIP_TRAILING_WHITESPACE
+        OUTPUT_VARIABLE nanobind_DIR
+    )
+    find_package(nanobind CONFIG REQUIRED)
+    nanobind_add_module(_pycompadre NB_DOMAIN "pycompadre_domain" pycompadre/pycompadre.cpp)
+    target_link_libraries(_pycompadre PRIVATE compadre)
+
     if (PYTHON_CALLING_BUILD)
       configure_file("${CMAKE_CURRENT_SOURCE_DIR}/pycompadre/__init__.py" "${CMAKE_CURRENT_BINARY_DIR}/__init__.py" COPYONLY)
     else()

cmake/Compadre_Version.txt

@@ -1 +1 @@
-1.6.7
+1.7.0

examples/CMakeLists.txt

@@ -129,18 +129,18 @@ if (Compadre_EXAMPLES)
       # Multisite manifold test for GMLS
       #ADD_TEST(NAME GMLS_Manifold_MultiSite COMMAND ${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold_MultiSite_Test "3" "4" "${KOKKOS_THREADS_ARG}=2")
       #SET_TESTS_PROPERTIES(GMLS_Manifold_MultiSite PROPERTIES LABELS "IntegrationTest;integration;kokkos;multi;manifold" TIMEOUT 10)
-      if (PYTHON_EXECUTABLE)
+      if (Python_EXECUTABLE)
         # Python driven test of a C++ executable (Python changes command line arguments given to executable)
         CONFIGURE_FILE("${CMAKE_CURRENT_SOURCE_DIR}/GMLS_Manifold_Multiple_Evaluation_Sites.py.in" "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold_Multiple_Evaluation_Sites.py" @ONLY)
-        ADD_TEST(NAME GMLS_Manifold_MultiSite_Refinement_Study COMMAND ${PYTHON_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold_Multiple_Evaluation_Sites.py" "--porder=3" "--grids=3")
+        ADD_TEST(NAME GMLS_Manifold_MultiSite_Refinement_Study COMMAND ${Python_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold_Multiple_Evaluation_Sites.py" "--porder=3" "--grids=3")
         SET_TESTS_PROPERTIES(GMLS_Manifold_MultiSite_Refinement_Study
           PROPERTIES
             LABELS "ConvergenceTest;convergence;manifold" 
             TIMEOUT 60
             REQUIRED_FILES
               $<TARGET_FILE:GMLS_Manifold_MultiSite_Test>
         )
-      endif() # PYTHON_EXECUTABLE
+      endif() # Python_EXECUTABLE
 
       # Divergence-free basis test for GMLS on non-manifold
       ADD_TEST(NAME GMLS_DivergenceFree_Dim3_P3_QR COMMAND ${CMAKE_CURRENT_BINARY_DIR}/GMLS_Divergence_Test "--p" "3" "--nt" "200" "--d" "3" "${KOKKOS_THREADS_ARG}=2")
@@ -158,10 +158,10 @@ if (Compadre_EXAMPLES)
     #    ADD_TEST(NAME GMLS_Manifold_Dim3 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold_Test "4" "200" "3" "1" "0" "0" "${KOKKOS_THREADS_ARG}=2")
     #    SET_TESTS_PROPERTIES(GMLS_Manifold_Dim3 PROPERTIES LABELS "IntegrationTest;integration;kokkos" TIMEOUT 10)
 
-    if (PYTHON_EXECUTABLE)
+    if (Python_EXECUTABLE)
       # Python driven test of a C++ executable (Python changes command line arguments given to executable) - calling QR solver
       CONFIGURE_FILE("${CMAKE_CURRENT_SOURCE_DIR}/GMLS_Manifold.py.in" "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold.py" @ONLY)
-      ADD_TEST(NAME GMLS_Manifold_Refinement_Study_QR COMMAND ${PYTHON_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold.py" "--porder=3" "--grids=4" "--solver-type=QR")
+      ADD_TEST(NAME GMLS_Manifold_Refinement_Study_QR COMMAND ${Python_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold.py" "--porder=3" "--grids=4" "--solver-type=QR")
       SET_TESTS_PROPERTIES(GMLS_Manifold_Refinement_Study_QR
           PROPERTIES
             LABELS "ConvergenceTest;convergence;manifold" 
@@ -171,7 +171,7 @@ if (Compadre_EXAMPLES)
       )
 
       # Python driven test of a C++ executable (Python changes command line arguments given to executable) - calling LU solver
-      ADD_TEST(NAME GMLS_Manifold_Refinement_Study_LU COMMAND ${PYTHON_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold.py" "--porder=3" "--grids=4" "--solver-type=LU")
+      ADD_TEST(NAME GMLS_Manifold_Refinement_Study_LU COMMAND ${Python_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Manifold.py" "--porder=3" "--grids=4" "--solver-type=LU")
       SET_TESTS_PROPERTIES(GMLS_Manifold_Refinement_Study_LU
           PROPERTIES
             LABELS "ConvergenceTest;convergence;manifold" 
@@ -182,15 +182,15 @@ if (Compadre_EXAMPLES)
 
       # Python driven test of a C++ executable (Python changes command line arguments given to executable)
       CONFIGURE_FILE("${CMAKE_CURRENT_SOURCE_DIR}/GMLS_Staggered_Manifold.py.in" "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Staggered_Manifold.py" @ONLY)
-      ADD_TEST(NAME GMLS_Staggered_Manifold_Refinement_Study COMMAND ${PYTHON_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Staggered_Manifold.py" "--porder=3" "--grids=4")
+      ADD_TEST(NAME GMLS_Staggered_Manifold_Refinement_Study COMMAND ${Python_EXECUTABLE} "${CMAKE_CURRENT_BINARY_DIR}/GMLS_Staggered_Manifold.py" "--porder=3" "--grids=4")
       SET_TESTS_PROPERTIES(GMLS_Staggered_Manifold_Refinement_Study
         PROPERTIES
           LABELS "ConvergenceTest;convergence;manifold;staggered" 
           TIMEOUT 20
           REQUIRED_FILES
             $<TARGET_FILE:GMLS_Staggered_Manifold_Test>
       )
-    endif() # PYTHON_EXECUTABLE
+    endif() # Python_EXECUTABLE
 
     # Utility test - Filter By ID
     ADD_TEST(NAME Test_Utilities COMMAND ${CMAKE_CURRENT_BINARY_DIR}/TestUtility "200" "${KOKKOS_THREADS_ARG}=2")
@@ -229,21 +229,21 @@ if (Compadre_EXAMPLES)
     #SET_TESTS_PROPERTIES(NeighborKNNSearch3DTest_3 PROPERTIES LABELS "kdtree;nanoflann;" TIMEOUT 5)
 
     # WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH} )
-    if (Compadre_USE_PYTHON AND PYTHON_EXECUTABLE)
+    if (Compadre_USE_PYTHON AND Python_EXECUTABLE)
       FILE(COPY "${CMAKE_CURRENT_SOURCE_DIR}/../pycompadre/examples/test_pycompadre.py" DESTINATION "${CMAKE_CURRENT_BINARY_DIR}/../pycompadre/examples")
       FILE(COPY "${CMAKE_CURRENT_SOURCE_DIR}/../pycompadre/examples/test_pycompadre_manifold.py" DESTINATION "${CMAKE_CURRENT_BINARY_DIR}/../pycompadre/examples")
       FILE(COPY "${CMAKE_CURRENT_SOURCE_DIR}/../pycompadre/examples/test_tangent_planes_manifold.py" DESTINATION "${CMAKE_CURRENT_BINARY_DIR}/../pycompadre/examples")
       FILE(COPY "${CMAKE_CURRENT_SOURCE_DIR}/../pycompadre/examples/kokkos_test_case.py" DESTINATION "${CMAKE_CURRENT_BINARY_DIR}/../pycompadre/examples")
       CONFIGURE_FILE("${CMAKE_CURRENT_SOURCE_DIR}/Python_3D_Convergence.py.in" "${CMAKE_CURRENT_BINARY_DIR}/Python_3D_Convergence.py" @ONLY)
-      ADD_TEST(NAME GMLS_Python_Convergence_Test_3d_Point_Reconstruction COMMAND "${PYTHON_EXECUTABLE}" "${CMAKE_CURRENT_BINARY_DIR}/Python_3D_Convergence.py" "${KOKKOS_THREADS_ARG}=4")
+      ADD_TEST(NAME GMLS_Python_Convergence_Test_3d_Point_Reconstruction COMMAND "${Python_EXECUTABLE}" "${CMAKE_CURRENT_BINARY_DIR}/Python_3D_Convergence.py" "${KOKKOS_THREADS_ARG}=4")
       SET_TESTS_PROPERTIES(GMLS_Python_Convergence_Test_3d_Point_Reconstruction PROPERTIES LABELS "IntegrationTest;integration;python;kokkos" TIMEOUT 10)
 
       if (Compadre_USE_MATLAB)
         ADD_TEST(NAME GMLS_Matlab_Python_Interface_1d_Point_Reconstruction COMMAND "matlab" "-nodisplay" "-nojvm" "-nosplash" "-nodesktop" "-r \"try, run('${SWIG_PREFIX}/Matlab_1D_Using_Python_Interface.m'), catch, exit(1), end, exit(0);\"")
         SET_TESTS_PROPERTIES(GMLS_Matlab_Python_Interface_1d_Point_Reconstruction PROPERTIES LABELS "IntegrationTest;integration;python;kokkos;matlab" TIMEOUT 10)
       endif()
 
-      ADD_TEST(NAME PyCOMPADRE_Tests COMMAND "${PYTHON_EXECUTABLE}" "-m" "unittest" "discover" "-s" "${PYTHON_LIBRARY_PREFIX}/pycompadre/examples")
+      ADD_TEST(NAME PyCOMPADRE_Tests COMMAND "${Python_EXECUTABLE}" "-m" "unittest" "discover" "-s" "${PYTHON_LIBRARY_PREFIX}/pycompadre/examples")
       SET_TESTS_PROPERTIES(PyCOMPADRE_Tests PROPERTIES ENVIRONMENT PYTHONPATH=${PYTHON_LIBRARY_PREFIX})
       SET_TESTS_PROPERTIES(PyCOMPADRE_Tests PROPERTIES LABELS "pycompadre" TIMEOUT 30)