deepmodeling · Growl1234 · Jul 3, 2026 · Jul 3, 2026 · Jul 3, 2026 · Jul 3, 2026
diff --git a/CMakeLists.txt b/CMakeLists.txt
diff --git a/cmake/BuildInfo.cmake b/cmake/BuildInfo.cmake
@@ -7,7 +7,7 @@
 function(setup_build_info)
     message(STATUS "Setting up build information...")
 
-    include(cmake/CollectBuildInfoVars.cmake)
+    include(${PROJECT_SOURCE_DIR}/cmake/CollectBuildInfoVars.cmake)
 
 set(BUILD_INFO_TEMPLATE "${CMAKE_SOURCE_DIR}/source/source_io/build_info.h.in")
 set(BUILD_INFO_OUTPUT   "${CMAKE_BINARY_DIR}/source/source_io/build_info.h")

diff --git a/cmake/Testing.cmake b/cmake/Testing.cmake
@@ -1,5 +1,5 @@
 # =============================================================================
-# Setup Testing Environment (GTest, CTest, AddTest function)
+# Setup unit-test dependencies and the AddTest helper
 # ==============================================================================
 
 # include_guard(GLOBAL)
@@ -12,8 +12,9 @@ macro(set_if_higher VARIABLE VALUE)
 endmacro()
 
 # Add performance test in abacus
-if(ENABLE_GOOGLEBENCH)
-  set(BUILD_TESTING ON)
+# Benchmarks are test targets; do not make them implicitly enable the full
+# unit-test tree for ordinary builds.
+if(BUILD_TESTING AND ENABLE_GOOGLEBENCH)
   find_package(benchmark HINTS ${BENCHMARK_DIR})
   if(NOT ${benchmark_FOUND})
     set(BENCHMARK_USE_BUNDLED_GTEST OFF)
@@ -38,17 +39,19 @@ endif()
       add_coverage(${UT_TARGET})
     endif()
 
-    # dependencies & link library
-    target_link_libraries(${UT_TARGET} PRIVATE ${UT_LIBS} Threads::Threads
-                          GTest::gtest_main GTest::gmock_main)
-    if(ENABLE_GOOGLEBENCH)
+    # Dependencies & link library
+    # Share the numerical/MPI/OpenMP runtime closure but not
+    # the optional feature closure of the final binary
+    target_link_libraries(${UT_TARGET} PRIVATE
+      ${UT_LIBS}
+      GTest::gtest_main
+      GTest::gmock_main
+      abacus::linalg_libs)
+    if(BUILD_TESTING AND ENABLE_GOOGLEBENCH)
       target_link_libraries(
         ${UT_TARGET} PRIVATE benchmark::benchmark)
     endif()
 
-    if(USE_OPENMP)
-      target_link_libraries(${UT_TARGET} PRIVATE OpenMP::OpenMP_CXX)
-    endif()
 
     # Link to build info if needed
     if("${UT_SOURCES}" MATCHES "parse_args.cpp")
@@ -64,8 +67,6 @@ endif()
 
 if(BUILD_TESTING)
   set_if_higher(CMAKE_CXX_STANDARD 14) # Required in orbital
-  include(CTest)
-  enable_testing()
   find_package(GTest HINTS /usr/local/lib/ ${GTEST_DIR})
   if(NOT ${GTest_FOUND})
     include(FetchContent)
@@ -77,7 +78,6 @@ if(BUILD_TESTING)
       GIT_PROGRESS TRUE)
     FetchContent_MakeAvailable(googletest)
   endif()
-  # TODO: Try the GoogleTest module.
-  # https://cmake.org/cmake/help/latest/module/GoogleTest.html
-  add_subdirectory(tests) # Contains integration tests
+  # Integration tests are registered from source/CMakeLists.txt after the
+  # final executable has been created.
 endif()
diff --git a/cmake/FindBlas.cmake → cmake/modules/FindBlas.cmake b/cmake/FindBlas.cmake → cmake/modules/FindBlas.cmake
diff --git a/cmake/FindDeePMD.cmake → cmake/modules/FindDeePMD.cmake b/cmake/FindDeePMD.cmake → cmake/modules/FindDeePMD.cmake
diff --git a/cmake/FindELPA.cmake → cmake/modules/FindELPA.cmake b/cmake/FindELPA.cmake → cmake/modules/FindELPA.cmake
diff --git a/cmake/FindFFTW3.cmake → cmake/modules/FindFFTW3.cmake b/cmake/FindFFTW3.cmake → cmake/modules/FindFFTW3.cmake
diff --git a/cmake/FindKML.cmake → cmake/modules/FindKML.cmake b/cmake/FindKML.cmake → cmake/modules/FindKML.cmake
diff --git a/cmake/FindLapack.cmake → cmake/modules/FindLapack.cmake b/cmake/FindLapack.cmake → cmake/modules/FindLapack.cmake
diff --git a/cmake/FindLibComm.cmake → cmake/modules/FindLibComm.cmake b/cmake/FindLibComm.cmake → cmake/modules/FindLibComm.cmake
diff --git a/cmake/FindLibRI.cmake → cmake/modules/FindLibRI.cmake b/cmake/FindLibRI.cmake → cmake/modules/FindLibRI.cmake
diff --git a/cmake/FindMKL.cmake → cmake/modules/FindMKL.cmake b/cmake/FindMKL.cmake → cmake/modules/FindMKL.cmake
diff --git a/cmake/FindNEP.cmake → cmake/modules/FindNEP.cmake b/cmake/FindNEP.cmake → cmake/modules/FindNEP.cmake
diff --git a/cmake/FindPEXSI.cmake → cmake/modules/FindPEXSI.cmake b/cmake/FindPEXSI.cmake → cmake/modules/FindPEXSI.cmake
diff --git a/cmake/FindScaLAPACK.cmake → cmake/modules/FindScaLAPACK.cmake b/cmake/FindScaLAPACK.cmake → cmake/modules/FindScaLAPACK.cmake
diff --git a/cmake/FindTensorFlow.cmake → cmake/modules/FindTensorFlow.cmake b/cmake/FindTensorFlow.cmake → cmake/modules/FindTensorFlow.cmake
diff --git a/cmake/SetupCuBlasMp.cmake → cmake/modules/SetupCuBlasMp.cmake b/cmake/SetupCuBlasMp.cmake → cmake/modules/SetupCuBlasMp.cmake
@@ -4,7 +4,7 @@
 
 include_guard(GLOBAL)
 
-function(abacus_setup_cublasmp target_name)
+function(abacus_setup_cublasmp)
   abacus_add_feature_definitions(__CUBLASMP)
 
   # 1. Search for cuBLASMp library and header files
@@ -72,7 +72,4 @@ function(abacus_setup_cublasmp target_name)
         INTERFACE_INCLUDE_DIRECTORIES "${CUBLASMP_INCLUDE_DIR}")
   endif()
 
-  # 5. Propagate library usage requirements to all ABACUS targets.
-  target_link_libraries(abacus_external_deps INTERFACE cublasMp::cublasMp)
-
 endfunction()
diff --git a/cmake/SetupCuSolverMp.cmake → cmake/modules/SetupCuSolverMp.cmake b/cmake/SetupCuSolverMp.cmake → cmake/modules/SetupCuSolverMp.cmake
@@ -4,7 +4,7 @@
 
 include_guard(GLOBAL)
 
-function(abacus_setup_cusolvermp target_name)
+function(abacus_setup_cusolvermp)
   abacus_add_feature_definitions(__CUSOLVERMP)
 
   # Find cuSOLVERMp first, then decide communicator backend.
@@ -126,10 +126,4 @@ function(abacus_setup_cusolvermp target_name)
         INTERFACE_INCLUDE_DIRECTORIES "${CUSOLVERMP_INCLUDE_DIR}")
   endif()
 
-  # === Link libraries and propagate include directories ===
-  if(_use_cal)
-    target_link_libraries(abacus_external_deps INTERFACE CAL::CAL cusolverMp::cusolverMp)
-  else()
-    target_link_libraries(abacus_external_deps INTERFACE NCCL::NCCL cusolverMp::cusolverMp)
-  endif()
 endfunction()
diff --git a/cmake/SetupNccl.cmake → cmake/modules/SetupNccl.cmake b/cmake/SetupNccl.cmake → cmake/modules/SetupNccl.cmake
@@ -2,7 +2,7 @@ include_guard(GLOBAL)
 
 include(CheckIncludeFileCXX)
 
-function(abacus_setup_nccl target_name)
+function(abacus_setup_nccl)
   find_library(NCCL_LIBRARY NAMES nccl
       HINTS ${NCCL_PATH} ${NVHPC_ROOT_DIR}
       PATH_SUFFIXES lib lib64 comm_libs/nccl/lib)
@@ -39,5 +39,4 @@ function(abacus_setup_nccl target_name)
     endif()
   endif()
 
-  target_link_libraries(abacus_external_deps INTERFACE NCCL::NCCL)
 endfunction()
diff --git a/python/pyabacus/CMakeLists.txt b/python/pyabacus/CMakeLists.txt
@@ -17,7 +17,9 @@ set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao")
 set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
 set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi")
 set(ENABLE_LCAO ON)
-list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")
+list(APPEND CMAKE_MODULE_PATH
+     "${PROJECT_SOURCE_DIR}/../../cmake"
+     "${PROJECT_SOURCE_DIR}/../../cmake/modules")
 
 # add math_libs
 if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)

diff --git a/python/pyabacus/CONTRIBUTING.md b/python/pyabacus/CONTRIBUTING.md
@@ -77,7 +77,9 @@ set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao")
 set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
 set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi")
 set(ENABLE_LCAO ON)
-list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")
+list(APPEND CMAKE_MODULE_PATH
+     "${PROJECT_SOURCE_DIR}/../../cmake"
+     "${PROJECT_SOURCE_DIR}/../../cmake/modules")
 ```
 - This section sets various source paths and configuration options. It defines the paths to different modules and appends the custom CMake module path.