moving champ build process to a separate CMakeLists.txt file

Author: ye11owSub

CMakeLists.txt

@@ -4,6 +4,8 @@ project(${TARGET_NAME})
 
 set(CMAKE_VERBOSE_MAKEFILE on)
 
+find_package(Python REQUIRED COMPONENTS Interpreter Development)
+
 add_library(${TARGET_NAME} SHARED ${ALL_SRC})
 
 target_compile_options(${TARGET_NAME} PRIVATE ${ALL_COMP_ARGS})
@@ -26,6 +28,7 @@ endif()
 target_link_libraries(${TARGET_NAME}
     ${ALL_LIB}
     ${ALL_EXT_LINK}
+    ${Python_LIBRARIES}
 )
 
 target_compile_definitions(${TARGET_NAME} PUBLIC ${ALL_DEF})

contrib/champ/CMakeLists.txt

@@ -0,0 +1,28 @@
+cmake_minimum_required(VERSION 3.15)
+
+set(CHEMPY_PROJECT_NAME _champ)
+set(CMAKE_VERBOSE_MAKEFILE on)
+
+project(${CHEMPY_PROJECT_NAME} LANGUAGES C)
+
+file(GLOB_RECURSE SOURCES "${CMAKE_CURRENT_SOURCE_DIR}/*.c")
+add_library(${CHEMPY_PROJECT_NAME} MODULE ${SOURCES})
+
+target_include_directories(${CHEMPY_PROJECT_NAME} PUBLIC
+    ${Python_INCLUDE_DIRS}
+    ${CMAKE_CURRENT_SOURCE_DIR}
+)
+target_link_directories(${TARGET_NAME} PUBLIC
+    ${ALL_LIB_DIR}
+    ${Python_LIBRARY_DIRS}
+)
+target_link_libraries(${CHEMPY_PROJECT_NAME} PUBLIC
+    ${Python_LIBRARIES}
+)
+set_target_properties(${CHEMPY_PROJECT_NAME} PROPERTIES
+    PREFIX ""
+    SUFFIX "${PYTHON_MODULE_EXT}"
+    OUTPUT_NAME "${CHEMPY_PROJECT_NAME}"
+    LIBRARY_OUTPUT_DIRECTORY "${CMAKE_SOURCE_DIR}/modules/chempy/champ"
+)
+target_compile_features(${CHEMPY_PROJECT_NAME} PRIVATE cxx_std_17)

setup.py

@@ -129,6 +129,7 @@ def create_buildinfo(output_dir_path: str, pymoldir: str = "."):
     """
     )
 
+
 # handle extra arguments
 def str2bool(v: str) -> bool:
     if v.lower() in ("true", "yes"):
@@ -166,7 +167,7 @@ class options:
     "--jobs",
     "-j",
     type=int,
-    help="for parallel builds " "(defaults to number of processors)",
+    help="for parallel builds (defaults to number of processors)",
 )
 parser.add_argument(
     "--libxml",
@@ -430,9 +431,7 @@ def install_pymol_path(self, base_path):
             self.copy(name, os.path.join(base_path, name))
 
         if options.openvr:
-            self.copy(
-                "contrib/vr/README.md", os.path.join(base_path, "README-VR.txt")
-            )
+            self.copy("contrib/vr/README.md", os.path.join(base_path, "README-VR.txt"))
 
     def make_launch_script(self):
         if sys.platform.startswith("win"):
@@ -674,7 +673,7 @@ def make_launch_script(self):
             break
     else:
         raise LookupError(
-            "VTK-m headers not found." f' PREFIX_PATH={":".join(prefix_path)}'
+            f"VTK-m headers not found. PREFIX_PATH={':'.join(prefix_path)}"
         )
     def_macros += [
         ("_PYMOL_VTKM", None),
@@ -737,19 +736,13 @@ def get_sources(subdirs, suffixes=(".c", ".cpp")):
         [f for d in subdirs for s in suffixes for f in glob.glob(d + "/*" + s)]
     )
 
-# Python includes
 inc_dirs.append(sysconfig.get_paths()["include"])
 inc_dirs.append(sysconfig.get_paths()["platinclude"])
 
 champ_inc_dirs = ["contrib/champ"]
 champ_inc_dirs.append(sysconfig.get_paths()["include"])
 champ_inc_dirs.append(sysconfig.get_paths()["platinclude"])
 
-if WIN:
-    # pyconfig.py forces linking against pythonXY.lib on MSVC
-    py_lib = Path(sysconfig.get_paths()["stdlib"]).parent / "libs"
-    lib_dirs.append(str(py_lib))
-
 ext_modules += [
     CMakeExtension(
         name="pymol._cmd",
@@ -761,7 +754,7 @@ def get_sources(subdirs, suffixes=(".c", ".cpp")):
         extra_link_args=ext_link_args,
         extra_compile_args=ext_comp_args,
     ),
-    CMakeExtension(
+        CMakeExtension(
         name="chempy.champ._champ",
         sources=get_sources(["contrib/champ"]),
         include_dirs=champ_inc_dirs,