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CMake: Introduce CMake dependent options and print build summary #7626

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75d2623
CMake: Introduce CMake dependent options
Growl1234 Jul 13, 2026
3475102
Revise cmake/CollectBuildInfoVars.cmake
Growl1234 Jul 13, 2026
84dfef7
Disallow in-source build (build-root is directory with top-level CMak…
Growl1234 Jul 13, 2026
a1fe462
Output build summary with pure message (without STATUS)
Growl1234 Jul 13, 2026
b2be2ef
CuBLASMp requires cuSolverMp
Growl1234 Jul 14, 2026
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51 changes: 26 additions & 25 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,15 @@
cmake_minimum_required(VERSION 3.16)

# Require out-of-source builds
file(TO_CMAKE_PATH "${CMAKE_BINARY_DIR}/CMakeLists.txt" LOC_PATH)
if(EXISTS "${LOC_PATH}")
message(
FATAL_ERROR
"You cannot build in a source directory (or any directory with a CMakeLists.txt file). "
"Please make a build subdirectory.")
endif()

include(CMakeDependentOption)
if(POLICY CMP0135) # https://cmake.org/cmake/help/git-stage/policy/CMP0135.html
cmake_policy(SET CMP0135 NEW)
# Otherwise this policy generates a warning on CMake 3.24
Expand All @@ -16,8 +27,6 @@ project(
option(ENABLE_MPI "Enable MPI" ON)
option(ENABLE_OPENMP "Enable OpenMP" ON)
option(USE_CUDA "Enable CUDA" OFF)
option(USE_CUDA_MPI "Enable CUDA-aware MPI" OFF)
option(USE_CUDA_ON_DCU "Enable CUDA on DCU" OFF)
option(USE_ROCM "Enable ROCm" OFF)
option(USE_DSP "Enable DSP" OFF)
option(USE_KML "Enable Kunpeng Math Library" OFF)
Expand All @@ -27,13 +36,7 @@ option(ENABLE_ABACUS_LIBM "Build libmath from source to speed up" OFF)
option(ENABLE_LIBXC "Enable using the LibXC package" OFF)
option(ENABLE_FLOAT_FFTW "Enable using single-precision FFTW library." OFF)

option(ENABLE_MLALGO "Enable the machine learning algorithms" OFF)

option(ENABLE_LCAO "Enable LCAO algorithm" ON)
option(ENABLE_ELPA "Enable ELPA for LCAO" ON)
option(ENABLE_LIBRI "Enable LibRI for hybrid functional" OFF)
option(EXX_DEV "Enable LibRI developing features" OFF)
option(ENABLE_PEXSI "Enable PEXSI for LCAO" OFF)
option(ENABLE_DFTD4 "Enable DFT-D4 dispersion correction" OFF)

option(BUILD_TESTING "Build unittests" OFF)
Expand All @@ -52,8 +55,21 @@ option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method" ON)
option(ENABLE_GOOGLEBENCH "Enable GOOGLE-benchmark usage" OFF)
option(ENABLE_RAPIDJSON "Enable rapid-json usage" OFF)
option(ENABLE_CNPY "Enable cnpy usage" OFF)
option(ENABLE_CUSOLVERMP "Enable cusolvermp" OFF)
option(ENABLE_NCCL_PARALLEL_DEVICE "Enable NCCL-backed collectives in parallel_device" OFF)

cmake_dependent_option(ENABLE_ELPA "Enable ELPA for LCAO" ON "ENABLE_LCAO;ENABLE_MPI" OFF)
cmake_dependent_option(ENABLE_LIBRI "Enable LibRI for hybrid functional" OFF "ENABLE_LCAO;ENABLE_MPI" OFF)
cmake_dependent_option(EXX_DEV "Enable LibRI developing features" OFF "ENABLE_LIBRI" OFF)
cmake_dependent_option(ENABLE_PEXSI "Enable PEXSI for LCAO" OFF "ENABLE_LCAO;ENABLE_MPI" OFF)
cmake_dependent_option(ENABLE_MLALGO "Enable the machine learning algorithms"
OFF "ENABLE_LCAO;ENABLE_MPI" OFF)

cmake_dependent_option(USE_CUDA_MPI "Enable CUDA-aware MPI" OFF "USE_CUDA" OFF)
cmake_dependent_option(USE_CUDA_ON_DCU "Enable CUDA on DCU" OFF "USE_CUDA" OFF)
cmake_dependent_option(ENABLE_CUSOLVERMP "Enable cusolvermp" OFF "USE_CUDA" OFF)
cmake_dependent_option(ENABLE_CUBLASMP "Enable cublasmp" OFF "ENABLE_CUSOLVERMP" OFF)
cmake_dependent_option(ENABLE_NCCL_PARALLEL_DEVICE
"Enable NCCL-backed collectives in parallel_device"
OFF "USE_CUDA;ENABLE_MPI" OFF)

# ==============================================================================
# Deprecated options (TODO: Remove this section in the future release)
Expand Down Expand Up @@ -170,12 +186,6 @@ You can install Git first and reinstall abacus.")
endif()
endif()

# Serial version of ABACUS will not use ELPA
if(NOT ENABLE_MPI)
set(ENABLE_ELPA OFF)
set(ENABLE_MLALGO OFF)
endif()

# Different exe files of ABACUS
unset(ABACUS_BIN_NAME CACHE)

Expand Down Expand Up @@ -349,11 +359,9 @@ if(ENABLE_LCAO)
find_package(ELPA REQUIRED)
abacus_add_feature_definitions(__ELPA)
endif()

if(ENABLE_FFT_TWO_CENTER)
abacus_add_feature_definitions(USE_NEW_TWO_CENTER)
endif()

if(ENABLE_PEXSI)
find_package(PEXSI REQUIRED CONFIG)
if(PEXSI_VERSION VERSION_LESS "2.0.0")
Expand All @@ -362,9 +370,6 @@ if(ENABLE_LCAO)
abacus_add_feature_definitions(__PEXSI)
set(CMAKE_CXX_STANDARD 14)
endif()
else()
set(ENABLE_MLALGO OFF)
set(ENABLE_LIBRI OFF)
endif()

if(DEBUG_INFO)
Expand Down Expand Up @@ -520,10 +525,6 @@ if(USE_CUDA)
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -Xcompiler=${OpenMP_CXX_FLAGS}" CACHE STRING "CUDA flags" FORCE)
endif()
if (ENABLE_NCCL_PARALLEL_DEVICE)
if (NOT ENABLE_MPI)
message(FATAL_ERROR
"ENABLE_NCCL_PARALLEL_DEVICE requires ENABLE_MPI=ON.")
endif()
abacus_add_feature_definitions(__NCCL_PARALLEL_DEVICE)
include(cmake/modules/SetupNccl.cmake)
abacus_setup_nccl()
Expand Down
78 changes: 38 additions & 40 deletions cmake/CollectBuildInfoVars.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -66,52 +66,16 @@ set(ABACUS_MPI_IMPLEMENTATION "no")
set(ABACUS_MPI_VERSION "no")
set(ABACUS_CUDA_AWARE_MPI "no")
if(ENABLE_MPI)
execute_process(COMMAND ${MPI_CXX_COMPILER} --version OUTPUT_VARIABLE MPI_VERSION_OUTPUT OUTPUT_STRIP_TRAILING_WHITESPACE ERROR_QUIET)
if(MPI_VERSION_OUTPUT MATCHES "Intel")
if("${MPI_CXX_LIBRARY_VERSION_STRING}" MATCHES "Intel")
set(ABACUS_MPI_IMPLEMENTATION "Intel MPI")
string(REGEX MATCH "Intel\\(R\\) oneAPI DPC\\+\\+/C\\+\\+ Compiler ([0-9]+\\.[0-9]+\\.[0-9]+)" _ "${MPI_VERSION_OUTPUT}")
if(CMAKE_MATCH_1)
set(MPI_DETECTED_VERSION "${CMAKE_MATCH_1}")
else()
string(REGEX MATCH "icpc \\(ICC\\) ([0-9]+\\.[0-9]+\\.[0-9]+)" _ "${MPI_VERSION_OUTPUT}")
if(CMAKE_MATCH_1)
set(MPI_DETECTED_VERSION "${CMAKE_MATCH_1}")
endif()
endif()
elseif(MPI_VERSION_OUTPUT MATCHES "Open MPI")
elseif("${MPI_CXX_LIBRARY_VERSION_STRING}" MATCHES "Open MPI")
set(ABACUS_MPI_IMPLEMENTATION "OpenMPI")
elseif(MPI_VERSION_OUTPUT MATCHES "MPICH")
elseif("${MPI_CXX_LIBRARY_VERSION_STRING}" MATCHES "MPICH")
set(ABACUS_MPI_IMPLEMENTATION "MPICH")
else()
set(ABACUS_MPI_IMPLEMENTATION "Unknown")
endif()
# Fallback: try mpirun/mpiexec
if(NOT MPI_DETECTED_VERSION)
find_program(MPIRUN_EXECUTABLE mpirun)
if(MPIRUN_EXECUTABLE)
execute_process(COMMAND ${MPIRUN_EXECUTABLE} --version OUTPUT_VARIABLE MPIRUN_VERSION_OUTPUT OUTPUT_STRIP_TRAILING_WHITESPACE ERROR_QUIET)
if(MPIRUN_VERSION_OUTPUT MATCHES "Open MPI")
set(ABACUS_MPI_IMPLEMENTATION "OpenMPI")
string(REGEX MATCH "Open MPI ([0-9]+\\.[0-9]+\\.[0-9]+)" _ "${MPIRUN_VERSION_OUTPUT}")
if(CMAKE_MATCH_1)
set(MPI_DETECTED_VERSION "${CMAKE_MATCH_1}")
endif()
elseif(MPIRUN_VERSION_OUTPUT MATCHES "MPICH")
set(ABACUS_MPI_IMPLEMENTATION "MPICH")
string(REGEX MATCH "MPICH Version: ([0-9]+\\.[0-9]+\\.[0-9]+)" _ "${MPIRUN_VERSION_OUTPUT}")
if(CMAKE_MATCH_1)
set(MPI_DETECTED_VERSION "${CMAKE_MATCH_1}")
endif()
endif()
endif()
endif()
if(MPI_DETECTED_VERSION)
set(ABACUS_MPI_VERSION "yes (v${MPI_DETECTED_VERSION})")
elseif(MPI_VERSION)
set(ABACUS_MPI_VERSION "yes (v${MPI_VERSION})")
else()
set(ABACUS_MPI_VERSION "yes (version unknown)")
endif()
set(ABACUS_MPI_VERSION "(MPI standard: ${MPI_CXX_VERSION})")
if(USE_CUDA)
# OpenMPI hint
find_program(OMPI_INFO_EXECUTABLE ompi_info)
Expand Down Expand Up @@ -144,6 +108,12 @@ else()
set(ABACUS_OPENMP_VERSION "no")
endif()

if(ENABLE_LCAO)
set(ABACUS_LCAO_ENABLED "True")
else()
set(ABACUS_LCAO_ENABLED "False")
endif()

# Core Math Libraries
if(ENABLE_LCAO AND ENABLE_ELPA)
set(ABACUS_ELPA_VERSION "yes (version unknown)")
Expand Down Expand Up @@ -410,3 +380,31 @@ list(APPEND CMAKE_FIND_PACKAGES_LIST " LibRI Found=${LIBRI_FOUND}")
foreach(package_line ${CMAKE_FIND_PACKAGES_LIST})
set(ABACUS_CMAKE_FIND_PACKAGES "${ABACUS_CMAKE_FIND_PACKAGES}${package_line}")
endforeach()

# ==============================================================================
# Print Build Summary
# ==============================================================================
message(" ===================================================================")
message(" ABACUS Build Summary ")
message(" ===================================================================")
message(" Build Type : ${ABACUS_BUILD_TYPE}")
message(" Platform : ${ABACUS_PLATFORM_NAME}")
message(" Compiler : ${ABACUS_CXX_COMPILER_ID} ${ABACUS_CXX_COMPILER_VERSION}")
message(" -------------------------------------------------------------------")
message(" MPI Support : ${ABACUS_MPI_IMPLEMENTATION} ${ABACUS_MPI_VERSION}")
message(" CUDA-Aware MPI : ${ABACUS_CUDA_AWARE_MPI}")
message(" OpenMP Support : ${ABACUS_OPENMP_VERSION}")
message(" -------------------------------------------------------------------")
message(" LCAO Enabled : ${ABACUS_LCAO_ENABLED}")
message(" -------------------------------------------------------------------")
message(" Math Libraries : MKL = ${ABACUS_MKL_SUPPORT}")
message(" FFTW = ${ABACUS_FFTW_VERSION}")
message(" ELPA = ${ABACUS_ELPA_VERSION}")
message(" Accelerators : CUDA = ${ABACUS_CUDA_VERSION}")
message(" ROCm = ${ABACUS_ROCM_VERSION}")
message(" Machine Learning : Torch = ${ABACUS_LIBTORCH_VERSION}")
message(" DeePMD = ${ABACUS_DEEPMD_VERSION}")
message(" NEP = ${ABACUS_NEP_VERSION}")
message(" Features : Libxc = ${ABACUS_LIBXC_VERSION}")
message(" LibRI = ${ABACUS_LIBRI_VERSION}")
message(" ===================================================================")
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