Initial attempt to migrate to nanobind

Author: atztogo

CMakeLists.txt

@@ -0,0 +1,4 @@
+with section("format"):
+    disable = False
+    line_width = 85
+    tab_size = 4

cmake-format.py

@@ -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()

ctest/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})

ctest/fortran/gridsysf/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

fortran/CMakeLists.txt

@@ -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,

scripts/phono3py-coleigplot phono3py/scripts/phono3py-coleigplot

@@ -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)

scripts/phono3py-kaccum phono3py/scripts/phono3py-kaccum

@@ -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 = "[email protected]" }]
+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"