From 2b5b6f6d0b0c8607a6d237f5c462321bb23e8785 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sun, 7 Jul 2024 10:55:19 +0900
Subject: [PATCH] Initial attempt to migrate to nanobind

---
 CMakeLists.txt                                | 564 ++++++++++--------
 cmake-format.py                               |   4 +
 ctest/CMakeLists.txt                          |  48 +-
 ctest/fortran/gridsysf/CMakeLists.txt         |   6 +-
 fortran/CMakeLists.txt                        |  20 +-
 .../scripts}/phono3py-coleigplot              |   0
 {scripts => phono3py/scripts}/phono3py-kaccum |   0
 .../scripts}/phono3py-kdeplot                 |   0
 .../phono3py => phono3py/scripts/phono3py.py  |   6 +-
 .../scripts/phono3py_load.py                  |   6 +-
 pyproject.toml                                |  52 +-
 setup.cfg => setup-legacy.cfg                 |   0
 setup.py => setup-legacy.py                   |   0
 13 files changed, 409 insertions(+), 297 deletions(-)
 create mode 100644 cmake-format.py
 rename {scripts => phono3py/scripts}/phono3py-coleigplot (100%)
 rename {scripts => phono3py/scripts}/phono3py-kaccum (100%)
 rename {scripts => phono3py/scripts}/phono3py-kdeplot (100%)
 rename scripts/phono3py => phono3py/scripts/phono3py.py (97%)
 rename scripts/phono3py-load => phono3py/scripts/phono3py_load.py (97%)
 rename setup.cfg => setup-legacy.cfg (100%)
 rename setup.py => setup-legacy.py (100%)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 23c842eb..fbad8568 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,5 +1,4 @@
-cmake_minimum_required(VERSION 3.15)
-project(phono3py C)
+cmake_minimum_required(VERSION 3.20)
 
 option(PHPHCALC "Option to build phph calculation module" OFF)
 option(PHONONCALC "Option to build phonon calculation module" OFF)
@@ -8,297 +7,364 @@ option(WITH_Fortran "enable fortran interface" OFF)
 option(PHONO3PY_USE_OMP "Option to search OpenMP library" ON)
 option(PHPHCALC_USE_MTBLAS "Use multithread BLAS is it exists" OFF)
 option(WITH_TESTS "build unit tests" OFF)
-option(BUILD_SHARED_LIBRARIES "Option to build shared library" OFF)
+option(BUILD_SHARED_LIBS "Option to build shared library" OFF)
+
 if(WITH_Fortran)
-  enable_language(Fortran)
-  set(GRIDSYS ON)
+    enable_language(Fortran)
+    set(GRIDSYS ON)
 endif()
+
 if(WITH_TESTS)
-  set(BUILD_SHARED_LIBRARIES ON)
-  set(GRIDSYS ON)
+    set(BUILD_SHARED_LIBS ON)
+    set(GRIDSYS ON)
 endif()
 
-set(CMAKE_MACOSX_RPATH 1)
-set(CMAKE_C_FLAGS_RELEASE "-Wall -O2")
-set(CMAKE_C_FLAGS_DEBUG "-g -DLAGWARNING -DTHMWARNING")
+if((NOT PHPHCALC)
+   AND (NOT PHONONCALC)
+   AND (NOT GRIDSYS))
+    set(BUILD_NANOBIND_MODULE ON)
+    message(STATUS "Build nanobind module of ${SKBUILD_PROJECT_NAME}")
+else()
+    set(BUILD_NANOBIND_MODULE OFF)
+endif()
 
-if(NOT CMAKE_BUILD_TYPE)
-  set(CMAKE_BUILD_TYPE Release)
-endif(NOT CMAKE_BUILD_TYPE)
+if(BUILD_NANOBIND_MODULE)
+    project(${SKBUILD_PROJECT_NAME})
+    set(DEV_MODULE Development.Module)
+    find_package(
+        Python 3.8 REQUIRED
+        COMPONENTS Interpreter ${DEV_MODULE}
+        OPTIONAL_COMPONENTS Development.SABIModule)
+else()
+    project(phono3py C)
+    set(CMAKE_MACOSX_RPATH 1)
+    set(CMAKE_C_FLAGS_RELEASE "-Wall -O2")
+    set(CMAKE_C_FLAGS_DEBUG "-g -DLAGWARNING -DTHMWARNING")
+
+    # Version numbers
+    file(READ ${PROJECT_SOURCE_DIR}/phono3py/version.py version_file)
+    string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)"
+                 phono3py_version ${version_file})
+    set(MAJOR_VERSION ${CMAKE_MATCH_1})
+    set(MINOR_VERSION ${CMAKE_MATCH_2})
+    set(MICRO_VERSION ${CMAKE_MATCH_3})
+    set(SERIAL "${MAJOR_VERSION}.${MINOR_VERSION}.${MICRO_VERSION}")
+    set(SOSERIAL "1")
+    include(GNUInstallDirs)
+endif()
+
+if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
+    set(CMAKE_BUILD_TYPE
+        Release
+        CACHE STRING "Choose the type of build." FORCE)
+    set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
+                                                 "MinSizeRel" "RelWithDebInfo")
+endif()
 
 message(STATUS "Build type: ${CMAKE_BUILD_TYPE}")
 message(STATUS "CMAKE_SYSTEM_PREFIX_PATH: ${CMAKE_SYSTEM_PREFIX_PATH}")
 
-include(GNUInstallDirs)
-
-# set(CMAKE_POSITION_INDEPENDENT_CODE ON)
-
-# Version numbers
-file(READ ${PROJECT_SOURCE_DIR}/phono3py/version.py version_file)
-string(REGEX MATCH "__version__.*([0-9]+)[.]([0-9]+)[.]([0-9]+)"
-             phono3py_version ${version_file})
-set(MAJOR_VERSION ${CMAKE_MATCH_1})
-set(MINOR_VERSION ${CMAKE_MATCH_2})
-set(MICRO_VERSION ${CMAKE_MATCH_3})
-set(SERIAL "${MAJOR_VERSION}.${MINOR_VERSION}.${MICRO_VERSION}")
-set(SOSERIAL "1")
-
 if(USE_CONDA_PATH)
-  message(STATUS "$ENV{CONDA_PREFIX}")
-  set(CMAKE_MODULE_PATH $ENV{CONDA_PREFIX})
-  set(MY_INCLUDES $ENV{CONDA_PREFIX}/include ${PROJECT_SOURCE_DIR}/c)
-  link_directories($ENV{CONDA_PREFIX}/lib)
+    message(STATUS "$ENV{CONDA_PREFIX}")
+    set(CMAKE_MODULE_PATH $ENV{CONDA_PREFIX})
+    set(MY_INCLUDES $ENV{CONDA_PREFIX}/include ${PROJECT_SOURCE_DIR}/c)
+    link_directories($ENV{CONDA_PREFIX}/lib)
 else()
-  set(MY_INCLUDES ${PROJECT_SOURCE_DIR}/c)
+    set(MY_INCLUDES ${PROJECT_SOURCE_DIR}/c)
 endif()
 
 if(PHONO3PY_USE_OMP)
-  message(STATUS "Find OpenMP library")
-  find_package(OpenMP)
+    message(STATUS "Find OpenMP library")
+    find_package(OpenMP)
 
-  if(OpenMP_FOUND)
-    message(STATUS "OpenMP libs: ${OpenMP_C_LIBRARIES}")
-    message(STATUS "OpenMP flags: ${OpenMP_C_FLAGS}")
-  endif()
-endif()
-
-if(PHPHCALC OR PHONONCALC)
-  find_package(BLAS REQUIRED) # set BLAS_LIBRARIES
-
-  if(BLAS_FOUND)
-    message(STATUS "BLAS libs: ${BLAS_LIBRARIES}")
-    message(STATUS "BLAS flags: ${BLAS_LINKER_FLAGS}")
-  endif()
-
-  find_package(LAPACK REQUIRED) # set LAPACK_LIBRARIES
-
-  if(LAPACK_FOUND)
-    message(STATUS "LAPACK libs: ${LAPACK_LIBRARIES}")
-    message(STATUS "LAPACK flags: ${LAPACK_LINKER_FLAGS}")
-  endif()
-endif()
-
-if(PHPHCALC OR PHONONCALC)
-  if(BLAS_LIBRARIES MATCHES "libmkl")
-    message(STATUS "MKL detected: Set C-macros MKL_LAPACKE MULTITHREADED_BLAS")
-    message(STATUS "Use multithreaded BLAS for phonon calculation.")
-    if(PHPHCALC_USE_MTBLAS)
-      message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
+    if(OpenMP_FOUND)
+        message(STATUS "OpenMP libs: ${OpenMP_C_LIBRARIES}")
+        message(STATUS "OpenMP flags: ${OpenMP_C_FLAGS}")
     endif()
-  endif()
-
-  if(BLAS_LIBRARIES MATCHES "libopenblas")
-    message(STATUS "OpenBLAS detected: Set C-macro MULTITHREADED_BLAS")
-    message(STATUS "Use multithreaded BLAS for phonon calculation.")
-    if(PHPHCALC_USE_MTBLAS)
-      message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
-    endif()
-  endif()
 endif()
 
-# ##############################################################################
-# phono3py #
-# ##############################################################################
-if(PHPHCALC)
-  # Source code
-  set(SOURCES_PHPHCALC
-      ${PROJECT_SOURCE_DIR}/c/bzgrid.c
-      ${PROJECT_SOURCE_DIR}/c/collision_matrix.c
-      ${PROJECT_SOURCE_DIR}/c/fc3.c
-      ${PROJECT_SOURCE_DIR}/c/grgrid.c
-      ${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
-      ${PROJECT_SOURCE_DIR}/c/interaction.c
-      ${PROJECT_SOURCE_DIR}/c/isotope.c
-      ${PROJECT_SOURCE_DIR}/c/lagrid.c
-      ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
-      ${PROJECT_SOURCE_DIR}/c/phono3py.c
-      ${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
-      ${PROJECT_SOURCE_DIR}/c/pp_collision.c
-      ${PROJECT_SOURCE_DIR}/c/real_self_energy.c
-      ${PROJECT_SOURCE_DIR}/c/real_to_reciprocal.c
-      ${PROJECT_SOURCE_DIR}/c/reciprocal_to_normal.c
-      ${PROJECT_SOURCE_DIR}/c/snf3x3.c
-      ${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
-      ${PROJECT_SOURCE_DIR}/c/triplet.c
-      ${PROJECT_SOURCE_DIR}/c/triplet_grid.c
-      ${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
+if(PHPHCALC
+   OR PHONONCALC
+   OR BUILD_NANOBIND_MODULE)
+    find_package(BLAS REQUIRED) # set BLAS_LIBRARIES
 
-  if(BUILD_SHARED_LIBRARIES)
-    # Shared library
-    add_library(ph3py SHARED ${SOURCES_PHPHCALC})
-    target_link_libraries(ph3py m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
-                          ${OpenMP_C_LIBRARIES})
-    target_include_directories(ph3py PRIVATE ${MY_INCLUDES})
-    target_compile_options(ph3py PRIVATE ${OpenMP_C_FLAGS})
+    if(BLAS_FOUND)
+        message(STATUS "BLAS libs: ${BLAS_LIBRARIES}")
+        message(STATUS "BLAS flags: ${BLAS_LINKER_FLAGS}")
+    endif()
+
+    find_package(LAPACK REQUIRED) # set LAPACK_LIBRARIES
+
+    if(LAPACK_FOUND)
+        message(STATUS "LAPACK libs: ${LAPACK_LIBRARIES}")
+        message(STATUS "LAPACK flags: ${LAPACK_LINKER_FLAGS}")
+    endif()
 
     if(BLAS_LIBRARIES MATCHES "libmkl")
-      if(PHPHCALC_USE_MTBLAS)
-        target_compile_definitions(ph3py PRIVATE MKL_LAPACKE MULTITHREADED_BLAS
-                                                 THM_EPSILON=1e-10)
-      else()
-        target_compile_definitions(ph3py PRIVATE MKL_LAPACKE THM_EPSILON=1e-10)
-      endif()
+        message(STATUS "MKL detected: Set C-macros MKL_LAPACKE MULTITHREADED_BLAS")
+        message(STATUS "Use multithreaded BLAS for phonon calculation.")
+
+        if(PHPHCALC_USE_MTBLAS)
+            message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
+        endif()
     endif()
 
     if(BLAS_LIBRARIES MATCHES "libopenblas")
-      if(PHPHCALC_USE_MTBLAS)
-        target_compile_definitions(ph3py PRIVATE MULTITHREADED_BLAS
-                                                 THM_EPSILON=1e-10)
-      else()
-        target_compile_definitions(ph3py PRIVATE THM_EPSILON=1e-10)
-      endif()
+        message(STATUS "OpenBLAS detected: Set C-macro MULTITHREADED_BLAS")
+        message(STATUS "Use multithreaded BLAS for phonon calculation.")
+
+        if(PHPHCALC_USE_MTBLAS)
+            message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
+        endif()
     endif()
-
-    set_property(TARGET ph3py PROPERTY VERSION ${SERIAL})
-    set_property(TARGET ph3py PROPERTY SOVERSION ${SOSERIAL})
-    install(TARGETS ph3py LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  endif()
-
-  # Static link library
-  add_library(ph3py_static STATIC ${SOURCES_PHPHCALC})
-  target_link_libraries(ph3py_static m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
-                        ${OpenMP_C_LIBRARIES})
-  target_include_directories(ph3py_static PRIVATE ${MY_INCLUDES})
-  target_compile_options(ph3py_static PRIVATE ${OpenMP_C_FLAGS})
-
-  if(BLAS_LIBRARIES MATCHES "libmkl")
-    if(PHPHCALC_USE_MTBLAS)
-      target_compile_definitions(
-        ph3py_static PRIVATE MKL_LAPACKE MULTITHREADED_BLAS THM_EPSILON=1e-10)
-    else()
-      target_compile_definitions(ph3py_static PRIVATE MKL_LAPACKE
-                                                      THM_EPSILON=1e-10)
-    endif()
-  endif()
-
-  if(BLAS_LIBRARIES MATCHES "libopenblas")
-    if(PHPHCALC_USE_MTBLAS)
-      target_compile_definitions(ph3py_static PRIVATE MULTITHREADED_BLAS
-                                                      THM_EPSILON=1e-10)
-    else()
-      target_compile_definitions(ph3py_static PRIVATE THM_EPSILON=1e-10)
-    endif()
-  endif()
-
-  set_property(TARGET ph3py_static PROPERTY VERSION ${SERIAL})
-  set_property(TARGET ph3py_static PROPERTY SOVERSION ${SOSERIAL})
-  set_property(TARGET ph3py_static PROPERTY OUTPUT_NAME ph3py)
-  install(TARGETS ph3py_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-
-  # Header file
-  install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h
-          DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 endif()
 
-# ##############################################################################
+# ###################################################################################
+# Build phphcalc module #
+# ###################################################################################
+if(PHPHCALC OR BUILD_NANOBIND_MODULE)
+    # Source code
+    set(SOURCES_PHPHCALC
+        ${PROJECT_SOURCE_DIR}/c/bzgrid.c
+        ${PROJECT_SOURCE_DIR}/c/collision_matrix.c
+        ${PROJECT_SOURCE_DIR}/c/fc3.c
+        ${PROJECT_SOURCE_DIR}/c/grgrid.c
+        ${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
+        ${PROJECT_SOURCE_DIR}/c/interaction.c
+        ${PROJECT_SOURCE_DIR}/c/isotope.c
+        ${PROJECT_SOURCE_DIR}/c/lagrid.c
+        ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
+        ${PROJECT_SOURCE_DIR}/c/phono3py.c
+        ${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
+        ${PROJECT_SOURCE_DIR}/c/pp_collision.c
+        ${PROJECT_SOURCE_DIR}/c/real_self_energy.c
+        ${PROJECT_SOURCE_DIR}/c/real_to_reciprocal.c
+        ${PROJECT_SOURCE_DIR}/c/reciprocal_to_normal.c
+        ${PROJECT_SOURCE_DIR}/c/snf3x3.c
+        ${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
+        ${PROJECT_SOURCE_DIR}/c/triplet.c
+        ${PROJECT_SOURCE_DIR}/c/triplet_grid.c
+        ${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
+
+    if(BUILD_SHARED_LIBS)
+        # Shared library
+        add_library(phphcalc_lib SHARED ${SOURCES_PHPHCALC})
+        target_link_libraries(phphcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
+                              ${OpenMP_C_LIBRARIES})
+        target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
+        target_compile_options(phphcalc_lib PRIVATE ${OpenMP_C_FLAGS})
+
+        if(BLAS_LIBRARIES MATCHES "libmkl")
+            if(PHPHCALC_USE_MTBLAS)
+                target_compile_definitions(
+                    phphcalc_lib PRIVATE MKL_LAPACKE MULTITHREADED_BLAS
+                                         THM_EPSILON=1e-10)
+            else()
+                target_compile_definitions(phphcalc_lib PRIVATE MKL_LAPACKE
+                                                                THM_EPSILON=1e-10)
+            endif()
+        endif()
+
+        if(BLAS_LIBRARIES MATCHES "libopenblas")
+            if(PHPHCALC_USE_MTBLAS)
+                target_compile_definitions(phphcalc_lib PRIVATE MULTITHREADED_BLAS
+                                                                THM_EPSILON=1e-10)
+            else()
+                target_compile_definitions(phphcalc_lib PRIVATE THM_EPSILON=1e-10)
+            endif()
+        endif()
+
+    else()
+        # Static link library
+        add_library(phphcalc_lib STATIC ${SOURCES_PHPHCALC})
+        target_link_libraries(phphcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
+                              ${OpenMP_C_LIBRARIES})
+        target_include_directories(phphcalc_lib PRIVATE ${MY_INCLUDES})
+        target_compile_options(phphcalc_lib PRIVATE ${OpenMP_C_FLAGS})
+
+        if(BLAS_LIBRARIES MATCHES "libmkl")
+            if(PHPHCALC_USE_MTBLAS)
+                target_compile_definitions(
+                    phphcalc_lib PRIVATE MKL_LAPACKE MULTITHREADED_BLAS
+                                         THM_EPSILON=1e-10)
+            else()
+                target_compile_definitions(phphcalc_lib PRIVATE MKL_LAPACKE
+                                                                THM_EPSILON=1e-10)
+            endif()
+        endif()
+
+        if(BLAS_LIBRARIES MATCHES "libopenblas")
+            if(PHPHCALC_USE_MTBLAS)
+                target_compile_definitions(phphcalc_lib PRIVATE MULTITHREADED_BLAS
+                                                                THM_EPSILON=1e-10)
+            else()
+                target_compile_definitions(phphcalc_lib PRIVATE THM_EPSILON=1e-10)
+            endif()
+        endif()
+    endif()
+
+    if(NOT BUILD_NANOBIND_MODULE)
+        if(BUILD_SHARED_LIBS)
+            set_property(TARGET phphcalc_lib PROPERTY VERSION ${SERIAL})
+            set_property(TARGET phphcalc_lib PROPERTY SOVERSION ${SOSERIAL})
+            install(TARGETS phphcalc_lib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+        else()
+            set_property(TARGET phphcalc_lib PROPERTY VERSION ${SERIAL})
+            set_property(TARGET phphcalc_lib PROPERTY SOVERSION ${SOSERIAL})
+            set_property(TARGET phphcalc_lib PROPERTY OUTPUT_NAME phphcalc_lib)
+            install(TARGETS phphcalc_lib ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+        endif()
+
+        # Header file
+        install(FILES ${PROJECT_SOURCE_DIR}/c/phono3py.h
+                DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+    endif()
+endif()
+
+# ###################################################################################
 # phononcalc #
-# ##############################################################################
-if(PHONONCALC)
-  # Source code
-  set(SOURCES_PHONONCALC
-      ${PROJECT_SOURCE_DIR}/c/dynmat.c ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
-      ${PROJECT_SOURCE_DIR}/c/phonon.c ${PROJECT_SOURCE_DIR}/c/phononcalc.c)
+# ###################################################################################
+if(PHONONCALC OR BUILD_NANOBIND_MODULE)
+    # Source code
+    set(SOURCES_PHONONCALC
+        ${PROJECT_SOURCE_DIR}/c/dynmat.c ${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
+        ${PROJECT_SOURCE_DIR}/c/phonon.c ${PROJECT_SOURCE_DIR}/c/phononcalc.c)
 
-  if(BUILD_SHARED_LIBRARIES)
-    # Shared library
-    add_library(phcalc SHARED ${SOURCES_PHONONCALC})
-    target_link_libraries(phcalc m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
-                          ${OpenMP_C_LIBRARIES})
-    target_include_directories(phcalc PRIVATE ${MY_INCLUDES})
-    target_compile_options(phcalc PRIVATE ${OpenMP_C_FLAGS})
+    if(BUILD_SHARED_LIBS)
+        # Shared library
+        add_library(phononcalc_lib SHARED ${SOURCES_PHONONCALC})
+        target_link_libraries(phononcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
+                              ${OpenMP_C_LIBRARIES})
+        target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
+        target_compile_options(phononcalc_lib PRIVATE ${OpenMP_C_FLAGS})
 
-    if(BLAS_LIBRARIES MATCHES "libmkl")
-      target_compile_definitions(phcalc PRIVATE MKL_LAPACKE MULTITHREADED_BLAS)
+        if(BLAS_LIBRARIES MATCHES "libmkl")
+            target_compile_definitions(phononcalc_lib PRIVATE MKL_LAPACKE
+                                                              MULTITHREADED_BLAS)
+        endif()
+
+        if(BLAS_LIBRARIES MATCHES "libopenblas")
+            target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
+        endif()
+
+    else()
+        # Static link library
+        add_library(phononcalc_lib STATIC ${SOURCES_PHONONCALC})
+        target_link_libraries(phononcalc_lib m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
+                              ${OpenMP_C_LIBRARIES})
+        target_include_directories(phononcalc_lib PRIVATE ${MY_INCLUDES})
+        target_compile_options(phononcalc_lib PRIVATE ${OpenMP_C_FLAGS})
+
+        if(BLAS_LIBRARIES MATCHES "libmkl")
+            target_compile_definitions(phononcalc_lib PRIVATE MKL_LAPACKE
+                                                              MULTITHREADED_BLAS)
+        endif()
+
+        if(BLAS_LIBRARIES MATCHES "libopenblas")
+            target_compile_definitions(phononcalc_lib PRIVATE MULTITHREADED_BLAS)
+        endif()
     endif()
 
-    if(BLAS_LIBRARIES MATCHES "libopenblas")
-      target_compile_definitions(phcalc PRIVATE MULTITHREADED_BLAS)
+    if(NOT BUILD_NANOBIND_MODULE)
+        if(BUILD_SHARED_LIBS)
+            set_property(TARGET phononcalc_lib PROPERTY VERSION ${SERIAL})
+            set_property(TARGET phononcalc_lib PROPERTY SOVERSION ${SOSERIAL})
+            install(TARGETS phononcalc_lib
+                    LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+
+        else()
+            set_property(TARGET phononcalc_lib PROPERTY VERSION ${SERIAL})
+            set_property(TARGET phononcalc_lib PROPERTY SOVERSION ${SOSERIAL})
+            set_property(TARGET phononcalc_lib PROPERTY OUTPUT_NAME phononcalc_lib)
+            install(TARGETS phononcalc_lib
+                    ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+        endif()
+
+        # Header file
+        install(FILES ${PROJECT_SOURCE_DIR}/c/phononcalc.h
+                DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
     endif()
-
-    set_property(TARGET phcalc PROPERTY VERSION ${SERIAL})
-    set_property(TARGET phcalc PROPERTY SOVERSION ${SOSERIAL})
-    install(TARGETS phcalc LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  endif()
-
-  # Static link library
-  add_library(phcalc_static STATIC ${SOURCES_PHONONCALC})
-  target_link_libraries(phcalc_static m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
-                        ${OpenMP_C_LIBRARIES})
-  target_include_directories(phcalc_static PRIVATE ${MY_INCLUDES})
-  target_compile_options(phcalc_static PRIVATE ${OpenMP_C_FLAGS})
-
-  if(BLAS_LIBRARIES MATCHES "libmkl")
-    target_compile_definitions(phcalc_static PRIVATE MKL_LAPACKE
-                                                     MULTITHREADED_BLAS)
-  endif()
-
-  if(BLAS_LIBRARIES MATCHES "libopenblas")
-    target_compile_definitions(phcalc_static PRIVATE MULTITHREADED_BLAS)
-  endif()
-
-  set_property(TARGET phcalc_static PROPERTY VERSION ${SERIAL})
-  set_property(TARGET phcalc_static PROPERTY SOVERSION ${SOSERIAL})
-  set_property(TARGET phcalc_static PROPERTY OUTPUT_NAME phcalc)
-  install(TARGETS phcalc_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-
-  # Header file
-  install(FILES ${PROJECT_SOURCE_DIR}/c/phononcalc.h
-          DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 endif()
 
-# ##############################################################################
+# ###################################################################################
 # grid #
-# ##############################################################################
+# ###################################################################################
 if(GRIDSYS)
-  # Source code
-  set(SOURCES_GRIDSYS
-      ${PROJECT_SOURCE_DIR}/c/bzgrid.c
-      ${PROJECT_SOURCE_DIR}/c/grgrid.c
-      ${PROJECT_SOURCE_DIR}/c/gridsys.c
-      ${PROJECT_SOURCE_DIR}/c/lagrid.c
-      ${PROJECT_SOURCE_DIR}/c/niggli.c
-      ${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
-      ${PROJECT_SOURCE_DIR}/c/snf3x3.c
-      ${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
-      ${PROJECT_SOURCE_DIR}/c/triplet.c
-      ${PROJECT_SOURCE_DIR}/c/triplet_grid.c
-      ${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
+    # Source code
+    set(SOURCES_GRIDSYS
+        ${PROJECT_SOURCE_DIR}/c/bzgrid.c
+        ${PROJECT_SOURCE_DIR}/c/grgrid.c
+        ${PROJECT_SOURCE_DIR}/c/gridsys.c
+        ${PROJECT_SOURCE_DIR}/c/lagrid.c
+        ${PROJECT_SOURCE_DIR}/c/niggli.c
+        ${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
+        ${PROJECT_SOURCE_DIR}/c/snf3x3.c
+        ${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
+        ${PROJECT_SOURCE_DIR}/c/triplet.c
+        ${PROJECT_SOURCE_DIR}/c/triplet_grid.c
+        ${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
 
-  if(BUILD_SHARED_LIBRARIES)
-    # Shared library
-    add_library(gridsys SHARED ${SOURCES_GRIDSYS})
-    target_link_libraries(gridsys m ${OpenMP_C_LIBRARIES})
-    target_include_directories(gridsys PRIVATE ${MY_INCLUDES})
-    target_compile_options(gridsys PRIVATE ${OpenMP_C_FLAGS})
-    target_compile_definitions(gridsys PRIVATE THM_EPSILON=1e-10)
-    set_property(TARGET gridsys PROPERTY VERSION ${SERIAL})
-    set_property(TARGET gridsys PROPERTY SOVERSION ${SOSERIAL})
-    install(TARGETS gridsys LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
-  endif()
+    if(BUILD_SHARED_LIBS)
+        # Shared library
+        add_library(gridsys SHARED ${SOURCES_GRIDSYS})
+        target_link_libraries(gridsys m ${OpenMP_C_LIBRARIES})
+        target_include_directories(gridsys PRIVATE ${MY_INCLUDES})
+        target_compile_options(gridsys PRIVATE ${OpenMP_C_FLAGS})
+        target_compile_definitions(gridsys PRIVATE THM_EPSILON=1e-10)
+        set_property(TARGET gridsys PROPERTY VERSION ${SERIAL})
+        set_property(TARGET gridsys PROPERTY SOVERSION ${SOSERIAL})
+        install(TARGETS gridsys LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    else()
+        # Static link library
+        add_library(gridsys_static STATIC ${SOURCES_GRIDSYS})
+        target_link_libraries(gridsys_static m ${OpenMP_C_LIBRARIES})
+        target_include_directories(gridsys_static PRIVATE ${MY_INCLUDES})
+        target_compile_options(gridsys_static PRIVATE ${OpenMP_C_FLAGS})
+        target_compile_definitions(gridsys_static PRIVATE THM_EPSILON=1e-10)
+        set_property(TARGET gridsys_static PROPERTY VERSION ${SERIAL})
+        set_property(TARGET gridsys_static PROPERTY SOVERSION ${SOSERIAL})
+        set_property(TARGET gridsys_static PROPERTY OUTPUT_NAME gridsys)
+        install(TARGETS gridsys_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    endif()
 
-  # Static link library
-  add_library(gridsys_static STATIC ${SOURCES_GRIDSYS})
-  target_link_libraries(gridsys_static m ${OpenMP_C_LIBRARIES})
-  target_include_directories(gridsys_static PRIVATE ${MY_INCLUDES})
-  target_compile_options(gridsys_static PRIVATE ${OpenMP_C_FLAGS})
-  target_compile_definitions(gridsys_static PRIVATE THM_EPSILON=1e-10)
-  set_property(TARGET gridsys_static PROPERTY VERSION ${SERIAL})
-  set_property(TARGET gridsys_static PROPERTY SOVERSION ${SOSERIAL})
-  set_property(TARGET gridsys_static PROPERTY OUTPUT_NAME gridsys)
-  install(TARGETS gridsys_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
-
-  # Header file
-  install(FILES ${PROJECT_SOURCE_DIR}/c/gridsys.h
-          DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+    # Header file
+    install(FILES ${PROJECT_SOURCE_DIR}/c/gridsys.h
+            DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 endif()
 
 if(WITH_Fortran)
-  add_subdirectory(fortran)
+    add_subdirectory(fortran)
 endif()
 
 if(WITH_TESTS)
-  if(WITH_Fortran)
-    set(LIB_MOD_DIR ${CMAKE_CURRENT_BINARY_DIR}/fortran)
-  endif()
-  add_subdirectory(ctest)
+    if(WITH_Fortran)
+        set(LIB_MOD_DIR ${CMAKE_CURRENT_BINARY_DIR}/fortran)
+    endif()
+
+    add_subdirectory(ctest)
+endif()
+
+if(BUILD_NANOBIND_MODULE)
+    set_target_properties(phphcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
+    set_target_properties(phononcalc_lib PROPERTIES POSITION_INDEPENDENT_CODE ON)
+
+    execute_process(
+        COMMAND "${Python_EXECUTABLE}" -m nanobind --cmake_dir
+        OUTPUT_STRIP_TRAILING_WHITESPACE
+        OUTPUT_VARIABLE NB_DIR)
+    list(APPEND CMAKE_PREFIX_PATH "${NB_DIR}")
+    find_package(nanobind CONFIG REQUIRED)
+    nanobind_add_module(
+        _phono3py STABLE_ABI ${PROJECT_SOURCE_DIR}/c/phono3py.h
+        ${PROJECT_SOURCE_DIR}/c/phononcalc.h ${PROJECT_SOURCE_DIR}/c/_phono3py.cpp)
+
+    if(OpenMP_FOUND)
+        target_link_libraries(_phono3py PRIVATE phphcalc_lib phononcalc_lib
+                                                OpenMP::OpenMP_C)
+    else()
+        target_link_libraries(_phono3py PRIVATE phphcalc_lib phononcalc_lib)
+    endif()
+
+    target_compile_definitions(_phono3py PRIVATE THM_EPSILON=1e-10)
+    install(TARGETS _phono3py LIBRARY DESTINATION ${SKBUILD_PROJECT_NAME})
 endif()
diff --git a/cmake-format.py b/cmake-format.py
new file mode 100644
index 00000000..4d509443
--- /dev/null
+++ b/cmake-format.py
@@ -0,0 +1,4 @@
+with section("format"):
+    disable = False
+    line_width = 85
+    tab_size = 4
diff --git a/ctest/CMakeLists.txt b/ctest/CMakeLists.txt
index a3658f4b..fec75cea 100644
--- a/ctest/CMakeLists.txt
+++ b/ctest/CMakeLists.txt
@@ -6,37 +6,37 @@ set(CMAKE_CXX_STANDARD_REQUIRED True)
 
 find_package(GTest)
 if(NOT GTest_FOUND)
-  # pthread (required for GoogleTest)
-  # https://stackoverflow.com/questions/1620918/cmake-and-libpthread
-  set(THREADS_PREFER_PTHREAD_FLAG ON)
-  find_package(Threads REQUIRED)
+    # pthread (required for GoogleTest)
+    # https://stackoverflow.com/questions/1620918/cmake-and-libpthread
+    set(THREADS_PREFER_PTHREAD_FLAG ON)
+    find_package(Threads REQUIRED)
 
-  # Fetch GoogleTest
-  include(FetchContent)
+    # Fetch GoogleTest
+    include(FetchContent)
 
-  # cmake-lint inline directives must be specified at body scope. See
-  # https://cmake-format.readthedocs.io/en/latest/lint-inline.html
+    # cmake-lint inline directives must be specified at body scope. See
+    # https://cmake-format.readthedocs.io/en/latest/lint-inline.html
 
-  # cmake-lint: disable=C0301
-  FetchContent_Declare(
-    googletest
-    GIT_REPOSITORY https://github.com/google/googletest.git
-    GIT_TAG 4fb7039fda3f6588c7ca9664176f8c9e0a023b4a)
-  FetchContent_MakeAvailable(googletest)
+    # cmake-lint: disable=C0301
+    FetchContent_Declare(
+        googletest
+        GIT_REPOSITORY https://github.com/google/googletest.git
+        GIT_TAG 4fb7039fda3f6588c7ca9664176f8c9e0a023b4a)
+    FetchContent_MakeAvailable(googletest)
 endif()
 
 foreach(testcase IN ITEMS test_gridsys test_niggli)
-  add_executable(${testcase} ${CMAKE_CURRENT_SOURCE_DIR}/${testcase}.cpp
-                             ${CMAKE_CURRENT_SOURCE_DIR}/utils.c)
-  target_link_libraries(
-    ${testcase}
-    PUBLIC gridsys
-    PRIVATE GTest::gtest GTest::gtest_main)
-  target_include_directories(${testcase} PUBLIC ${PROJECT_SOURCE_DIR}/c
-                                                ${CMAKE_CURRENT_SOURCE_DIR})
-  gtest_discover_tests(${testcase})
+    add_executable(${testcase} ${CMAKE_CURRENT_SOURCE_DIR}/${testcase}.cpp
+                               ${CMAKE_CURRENT_SOURCE_DIR}/utils.c)
+    target_link_libraries(
+        ${testcase}
+        PUBLIC gridsys
+        PRIVATE GTest::gtest GTest::gtest_main)
+    target_include_directories(${testcase} PUBLIC ${PROJECT_SOURCE_DIR}/c
+                                                  ${CMAKE_CURRENT_SOURCE_DIR})
+    gtest_discover_tests(${testcase})
 endforeach()
 
 if(WITH_Fortran)
-  add_subdirectory(fortran)
+    add_subdirectory(fortran)
 endif()
diff --git a/ctest/fortran/gridsysf/CMakeLists.txt b/ctest/fortran/gridsysf/CMakeLists.txt
index 996f45b3..db66c4b3 100644
--- a/ctest/fortran/gridsysf/CMakeLists.txt
+++ b/ctest/fortran/gridsysf/CMakeLists.txt
@@ -7,6 +7,6 @@ set_target_properties(test_${NAME} PROPERTIES Fortran_MODULE_DIRECTORY
                                               ${LIB_MOD_DIR})
 
 add_test(
-  NAME ${NAME}
-  COMMAND $<TARGET_FILE:test_${NAME}> ${CMAKE_CURRENT_BINARY_DIR}
-  WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+    NAME ${NAME}
+    COMMAND $<TARGET_FILE:test_${NAME}> ${CMAKE_CURRENT_BINARY_DIR}
+    WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
diff --git a/fortran/CMakeLists.txt b/fortran/CMakeLists.txt
index cb8b6cf5..a02f1317 100644
--- a/fortran/CMakeLists.txt
+++ b/fortran/CMakeLists.txt
@@ -1,9 +1,9 @@
 if(USE_OpenMP)
-  find_package(
-    OpenMP
-    COMPONENTS Fortran
-    REQUIRED)
-  set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${OpenMP_Fortran_FLAGS}")
+    find_package(
+        OpenMP
+        COMPONENTS Fortran
+        REQUIRED)
+    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${OpenMP_Fortran_FLAGS}")
 endif()
 
 add_library(gridsysf_static STATIC gridsysf.f90)
@@ -13,11 +13,11 @@ target_link_libraries(gridsysf_static PRIVATE gridsys_static)
 install(TARGETS gridsysf_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
 
 if(BUILD_SHARED_LIBRARIES)
-  add_library(gridsysf SHARED gridsysf.f90)
-  set_property(TARGET gridsysf PROPERTY VERSION ${PROJECT_VERSION})
-  set_property(TARGET gridsysf PROPERTY SOVERSION ${soserial})
-  target_link_libraries(gridsysf PUBLIC gridsys)
-  install(TARGETS gridsysf LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+    add_library(gridsysf SHARED gridsysf.f90)
+    set_property(TARGET gridsysf PROPERTY VERSION ${PROJECT_VERSION})
+    set_property(TARGET gridsysf PROPERTY SOVERSION ${soserial})
+    target_link_libraries(gridsysf PUBLIC gridsys)
+    install(TARGETS gridsysf LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
 endif()
 
 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/gridsysf.mod
diff --git a/scripts/phono3py-coleigplot b/phono3py/scripts/phono3py-coleigplot
similarity index 100%
rename from scripts/phono3py-coleigplot
rename to phono3py/scripts/phono3py-coleigplot
diff --git a/scripts/phono3py-kaccum b/phono3py/scripts/phono3py-kaccum
similarity index 100%
rename from scripts/phono3py-kaccum
rename to phono3py/scripts/phono3py-kaccum
diff --git a/scripts/phono3py-kdeplot b/phono3py/scripts/phono3py-kdeplot
similarity index 100%
rename from scripts/phono3py-kdeplot
rename to phono3py/scripts/phono3py-kdeplot
diff --git a/scripts/phono3py b/phono3py/scripts/phono3py.py
similarity index 97%
rename from scripts/phono3py
rename to phono3py/scripts/phono3py.py
index dda1d230..194d611f 100755
--- a/scripts/phono3py
+++ b/phono3py/scripts/phono3py.py
@@ -1,5 +1,3 @@
-#!/usr/bin/env python
-
 # Copyright (C) 2011 Atsushi Togo
 # All rights reserved.
 #
@@ -36,7 +34,9 @@
 
 from phono3py.cui.phono3py_script import main
 
-if __name__ == "__main__":
+
+def run():
+    """Run phono3py script."""
     argparse_control = {
         "fc_symmetry": False,
         "is_nac": False,
diff --git a/scripts/phono3py-load b/phono3py/scripts/phono3py_load.py
similarity index 97%
rename from scripts/phono3py-load
rename to phono3py/scripts/phono3py_load.py
index 9dc5a633..140295dc 100755
--- a/scripts/phono3py-load
+++ b/phono3py/scripts/phono3py_load.py
@@ -1,5 +1,3 @@
-#!/usr/bin/env python
-
 # Copyright (C) 2020 Atsushi Togo
 # All rights reserved.
 #
@@ -36,6 +34,8 @@
 
 from phono3py.cui.phono3py_script import main
 
-if __name__ == "__main__":
+
+def run():
+    """Run phono3py-load script."""
     argparse_control = {"fc_symmetry": True, "is_nac": True, "load_phono3py_yaml": True}
     main(**argparse_control)
diff --git a/pyproject.toml b/pyproject.toml
index 52340c86..a699aec8 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,5 +1,49 @@
 [build-system]
-requires = ["setuptools", "wheel", "numpy"]
+requires = ["scikit-build-core", "nanobind", "numpy"]
+build-backend = "scikit_build_core.build"
+
+[project]
+name = "phono3py"
+dynamic = ["version"]
+readme = { file = "README.md", content-type = "text/markdown" }
+description = "This is the phono3py module."
+authors = [{ name = "Atsushi Togo", email = "atztogo@gmail.com" }]
+requires-python = ">=3.8"
+dependencies = [
+    "numpy>=1.17.0",
+    "scipy",
+    "PyYAML>=5.3",
+    "matplotlib>=2.2.2",
+    "h5py>=3.0",
+    "spglib>=2.3",
+    "phonopy>=2.25,<2.26",
+]
+license = { file = "LICENSE" }
+
+[project.urls]
+Homepage = "https://phonopy.github.io/phono3py/"
+Repository = "https://github.com/phonopy/phono3py"
+
+[project.scripts]
+phono3py = "phono3py.scripts.phono3py:run"
+phono3py-load = "phonopy.scripts.phono3py_load:run"
+
+[tool.scikit-build]
+metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
+sdist.exclude = ["*"]
+sdist.include = [
+    "test",
+    "LICENSE",
+    "c",
+    "example",
+    "phono3py",
+    "pyproject.toml",
+    "CMakeLists.txt",
+    "README.md",
+]
+
+[tool.setuptools_scm]
+write_to = "phono3py/_version.py"
 
 [tool.ruff]
 line-length = 88
@@ -10,10 +54,8 @@ lint.select = [
     "E", # pycodestyle-errors
     "D", # pydocstyle
 ]
-lint.extend-ignore = [
-    "D417",
-    "D100",
-]
+lint.extend-ignore = ["D417", "D100"]
+exclude = ["cmake-format.py"]
 
 [tool.ruff.lint.pydocstyle]
 convention = "numpy"
diff --git a/setup.cfg b/setup-legacy.cfg
similarity index 100%
rename from setup.cfg
rename to setup-legacy.cfg
diff --git a/setup.py b/setup-legacy.py
similarity index 100%
rename from setup.py
rename to setup-legacy.py