From d4e1ffa6adde4402e28c4e9f4270b34d0618a8f7 Mon Sep 17 00:00:00 2001
From: Growl <uwsy1059@qq.com>
Date: Sun, 19 Jul 2026 14:24:24 +0800
Subject: [PATCH] Add CMake option CP2K_ENABLE_NATIVE_OPTIMIZATION

---
 CMakeLists.txt                            |  8 ++++++
 cmake/CompilerConfiguration.cmake         | 32 ++++++++++++++---------
 docs/getting-started/build-from-source.md |  6 ++++-
 3 files changed, 32 insertions(+), 14 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index e5e5b846e5..15eafb38a8 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -112,6 +112,14 @@ set(CMAKE_INSTALL_LIBDIR
 
 # =================================================================================================
 # OPTIONS
+
+# Native CPU optimization
+string(TOUPPER "${CMAKE_BUILD_TYPE}" _CP2K_BUILD_TYPE)
+cmake_dependent_option(
+  CP2K_ENABLE_NATIVE_OPTIMIZATION "Optimize for the build host CPU" ON
+  "NOT _CP2K_BUILD_TYPE STREQUAL GENERIC" OFF)
+unset(_CP2K_BUILD_TYPE)
+
 option(CMAKE_POSITION_INDEPENDENT_CODE "Enable position independent code" ON)
 
 option(CP2K_ENABLE_CONSISTENCY_CHECKS
diff --git a/cmake/CompilerConfiguration.cmake b/cmake/CompilerConfiguration.cmake
index 2d27dcb2a7..fd652a265e 100644
--- a/cmake/CompilerConfiguration.cmake
+++ b/cmake/CompilerConfiguration.cmake
@@ -9,6 +9,8 @@ set(CP2K_C_COMPILER_LIST
     "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC;Clang;AppleClang")
 set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC")
 
+include(CheckCompilerFlag)
+
 if(NOT CMAKE_C_COMPILER_ID IN_LIST CP2K_C_COMPILER_LIST)
   message(
     WARNING
@@ -50,20 +52,24 @@ add_compile_options(
   "$<$<COMPILE_LANG_AND_ID:C,GNU>:-Wno-deprecated-declarations;-Wno-vla-parameter>"
 )
 
-# -- Apple Silicon + GCC: -march=native expands internally to -march=apple-m1
-# (invalid). Use -mcpu=native instead.
-set(_CP2K_GNU_NATIVE_TUNE "-march=native;-mtune=native")
-set(_CP2K_GNU_GENERIC_TUNE "-mtune=generic")
-if(APPLE
-   AND CMAKE_SYSTEM_PROCESSOR STREQUAL "arm64"
-   AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
-        OR CMAKE_C_COMPILER_ID STREQUAL "GNU"
-        OR CMAKE_CXX_COMPILER_ID STREQUAL "GNU"))
-  set(_CP2K_GNU_NATIVE_TUNE "-mcpu=native")
-elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64|ppc64le")
-  set(_CP2K_GNU_NATIVE_TUNE "-mcpu=native")
-  set(_CP2K_GNU_GENERIC_TUNE "")
+# Detect CPU native/generic tunes
+set(_CP2K_GNU_NATIVE_TUNE "")
+set(_CP2K_GNU_GENERIC_TUNE "")
+check_compiler_flag(Fortran "-mtune=generic" CP2K_HAS_MTUNE_GENERIC)
+if(CP2K_HAS_MTUNE_GENERIC)
+  set(_CP2K_GNU_GENERIC_TUNE "-mtune=generic")
 endif()
+if(CP2K_ENABLE_NATIVE_OPTIMIZATION AND NOT CMAKE_CROSSCOMPILING)
+  foreach(_flag IN ITEMS -march=native -mcpu=native)
+    string(MAKE_C_IDENTIFIER "CP2K_HAS_${_flag}" _var)
+    check_compiler_flag(Fortran "${_flag}" ${_var})
+    if(${_var})
+      set(_CP2K_GNU_NATIVE_TUNE "${_flag}")
+      break()
+    endif()
+  endforeach()
+endif()
+
 if(APPLE)
   add_definitions(-D__MACOSX)
 endif()
diff --git a/docs/getting-started/build-from-source.md b/docs/getting-started/build-from-source.md
index cd22c0e327..8d5495164d 100644
--- a/docs/getting-started/build-from-source.md
+++ b/docs/getting-started/build-from-source.md
@@ -216,7 +216,8 @@ Here are some other important general options you may want to know:
   generator, which is also used by `make_cp2k.sh`; in this case, please ensure that Ninja is
   installed on your host system.
 - `-DCMAKE_BUILD_TYPE` Valid vaules are `Release` (default) and `Debug` (enables debug settings and
-  generates `pdbg` or `sdbg` instead of `psmp` or `ssmp`; recommended for development).
+  generates `pdbg` or `sdbg` instead of `psmp` or `ssmp`; recommended for development). CP2K also
+  supports setting `Generic` and `Coverage`.
 - `-DCMAKE_INSTALL_PREFIX` Specifies the installation path of CP2K. Assuming it is set to
   `/path/to/installation`, there will be several subdirectories: `bin` for binaries like
   `cp2k.psmp`, `include` for module files and headers, `lib` or `lib64` for libraries, and `share`
@@ -227,6 +228,9 @@ Here are some other important general options you may want to know:
 
 Along with some options with CP2K:
 
+- `-DCP2K_ENABLE_NATIVE_OPTIMIZATION` Decide if native flag (`-march=native` or `-mcpu-native`) is
+  used to trigger native optimization for the build host CPU. Only available when `CMAKE_BUILD_TYPE`
+  is not `Generic`.
 - `-DCP2K_USE_EVERYTHING` Enables all dependencies or not.
 - `-DCP2K_DATA_DIR` Specifies the location of the data of basis and potentials. Default is
   `/path/to/installation/share/cp2k/data`.