build: migrate to scikit-build-core (#202)

.pre-commit-config.yaml

@@ -38,3 +38,8 @@ repos:
     hooks:
     -   id: cython-lint
     -   id: double-quote-cython-strings
+# CMake
+-   repo: https://github.com/cheshirekow/cmake-format-precommit
+    rev: v0.6.13
+    hooks:
+      - id: cmake-format

CMakeLists.txt

@@ -0,0 +1,34 @@
+cmake_minimum_required(VERSION 3.26...3.28)
+project(${SKBUILD_PROJECT_NAME} LANGUAGES CXX)
+
+find_package(
+  Python
+  COMPONENTS Interpreter Development.SABIModule
+  REQUIRED)
+
+add_custom_command(
+  OUTPUT dps.cpp
+  COMMENT
+    "Making ${CMAKE_CURRENT_BINARY_DIR}/dps.cpp from ${CMAKE_CURRENT_SOURCE_DIR}/mddatasetbuilder/dps.pyx"
+  COMMAND
+    Python::Interpreter -m cython
+    "${CMAKE_CURRENT_SOURCE_DIR}/mddatasetbuilder/dps.pyx" --output-file dps.cpp
+  DEPENDS mddatasetbuilder/dps.pyx
+  VERBATIM)
+
+python_add_library(
+  dps
+  MODULE
+  USE_SABI
+  3.7
+  ${CMAKE_CURRENT_BINARY_DIR}/dps.cpp
+  ${CMAKE_CURRENT_SOURCE_DIR}/mddatasetbuilder/c_stack.cpp
+  WITH_SOABI)
+target_include_directories(dps
+                           PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/mddatasetbuilder)
+target_compile_definitions(dps PRIVATE CYTHON_LIMITED_API=1)
+if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+  target_compile_definitions(dps PRIVATE CYTHON_TRACE=1 CYTHON_TRACE_NOGIL=1)
+endif()
+
+install(TARGETS dps DESTINATION mddatasetbuilder/)

mddatasetbuilder/c_stack.cpp

@@ -1,6 +1,4 @@
-extern "C" {
 #include "c_stack.h"
-}
 
 C_Stack::C_Stack() {
   tail = new Node;

mddatasetbuilder/c_stack.h

@@ -1,6 +1,5 @@
 #include <Python.h>
 
-extern "C" {
 class C_Stack {
 private:
   struct Node {
@@ -18,4 +17,3 @@ class C_Stack {
 
   int pop();
 };
-}

pyproject.toml

@@ -1,6 +1,9 @@
 [build-system]
-requires = ["setuptools>=61", "setuptools_scm[toml]>=7", "cython>=3.0.1", "wheel"]
-build-backend = "setuptools.build_meta"
+requires = [
+  "scikit-build-core>=0.9.0",
+  "cython>=3.0.1",
+]
+build-backend = "scikit_build_core.build"
 
 [project]
 name = "mddatasetbuilder"
@@ -43,7 +46,7 @@ homepage = "https://github.com/tongzhugroup/mddatasetbuilder"
 documentation = "https://mddatasetbuilder.njzjz.win/"
 repository = "https://github.com/tongzhugroup/mddatasetbuilder"
 
-[project.entry-points.console_scripts]
+[project.scripts]
 datasetbuilder = "mddatasetbuilder.datasetbuilder:_commandline"
 qmcalc = "mddatasetbuilder.qmcalc:_commandline"
 preparedeepmd = "mddatasetbuilder.deepmd:_commandline"
@@ -57,8 +60,12 @@ test = [
     'fakegaussian>=0.0.3',
 ]
 
-[tool.setuptools.packages.find]
-include = ["mddatasetbuilder*"]
+[tool.scikit-build]
+minimum-version = "0.9"
+wheel.py-api = "cp37"
+metadata.version.provider = "scikit_build_core.metadata.setuptools_scm"
+sdist.include = ["mddatasetbuilder/_version.py"]
+cmake.version = ">=3.26"
 
 [tool.setuptools_scm]
 write_to = "mddatasetbuilder/_version.py"

tox.ini

@@ -9,7 +9,7 @@ passenv =
     TOXENV
     GITHUB_*
 setenv =
-    DEBUG = 1
+    SKBUILD_CMAKE_BUILD_TYPE = Debug
 usedevelop = true
 commands =
     pytest tests --cov --cov-report term --cov-report xml --cov-config={toxinidir}/tox.ini