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Merged
mohanchen merged 3 commits into from
Jul 26, 2026
Merged

CMake: Refactor feature build requirements into source/CMakeLists.txt #7671

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93aba40
CMake: Refactor feature build requirements into source/CMakeLists.txt
Growl1234 Jul 22, 2026
e026e64
Rename feature compile definitions (suggested by @ZhouXY-PKU)
Growl1234 Jul 24, 2026
2cc5064
Comment out ENABLE_EXX_DEV option
Growl1234 Jul 24, 2026
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101 changes: 4 additions & 97 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -68,11 +68,13 @@ option(ENABLE_CNPY "Enable cnpy usage" 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(ENABLE_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)

# EXX_DEV works with libRI PR#10 which is not merged into main branch; disabling it
# cmake_dependent_option(ENABLE_EXX_DEV "Enable LibRI developing features" OFF "ENABLE_LIBRI" OFF)

# Two-center FFT is only used in LCAO
cmake_dependent_option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method"
ON "ENABLE_LCAO" OFF)
Expand Down Expand Up @@ -136,27 +138,6 @@ if(NOT DEFINED NVHPC_ROOT_DIR AND DEFINED ENV{NVHPC_ROOT})
CACHE PATH "Path to NVIDIA HPC SDK root directory.")
endif()

# Feature definitions are collected while options and dependencies are resolved
# below. They are applied to targets in source/CMakeLists.txt.
set_property(GLOBAL PROPERTY ABACUS_FEATURE_DEFINITIONS "")

function(abacus_normalize_definitions out_var)
set(_defs)
foreach(_def IN LISTS ARGN)
if(_def MATCHES "^-D(.+)")
list(APPEND _defs "${CMAKE_MATCH_1}")
else()
list(APPEND _defs "${_def}")
endif()
endforeach()
set(${out_var} ${_defs} PARENT_SCOPE)
endfunction()

function(abacus_add_feature_definitions)
abacus_normalize_definitions(_defs ${ARGN})
set_property(GLOBAL APPEND PROPERTY ABACUS_FEATURE_DEFINITIONS ${_defs})
endfunction()

# enable json support
if(ENABLE_RAPIDJSON)
find_package(RapidJSON CONFIG REQUIRED)
Expand All @@ -167,7 +148,6 @@ if(ENABLE_RAPIDJSON)
"Check if your RapidJSON installation provides a complete exported CMake configuration."
)
endif()
abacus_add_feature_definitions(__RAPIDJSON)
endif()

# get commit info
Expand All @@ -193,7 +173,6 @@ if(COMMIT_INFO)
WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
RESULT_VARIABLE GIT_COMMIT_DATE_RESULT)
if(GIT_COMMIT_HASH_RESULT EQUAL 0 AND GIT_COMMIT_DATE_RESULT EQUAL 0)
abacus_add_feature_definitions(COMMIT_INFO)
file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/commit.h"
"#define COMMIT \"${GIT_COMMIT_HASH} (${GIT_COMMIT_DATE})\"\n")
set(ABACUS_COMMIT_INFO_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}")
Expand Down Expand Up @@ -272,14 +251,6 @@ if (USE_DSP)
set(ABACUS_BIN_NAME abacus_dsp)
endif()

if (USE_CUDA_ON_DCU)
abacus_add_feature_definitions(__CUDA_ON_DCU)
endif()

if (USE_CUDA_MPI)
abacus_add_feature_definitions(__CUDA_MPI)
endif()

list(APPEND CMAKE_MODULE_PATH
"${CMAKE_CURRENT_SOURCE_DIR}/cmake"
"${PROJECT_SOURCE_DIR}/cmake/modules")
Expand Down Expand Up @@ -359,45 +330,23 @@ if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
)
endif()

if(ENABLE_ABACUS_LIBM)
abacus_add_feature_definitions(__ABACUS_LIBM)
endif()

if(ENABLE_NATIVE_OPTIMIZATION)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -march=native -mtune=native")
endif()

# Windows (native build, e.g. MinGW-w64 or MSVC) portability defines:
# _USE_MATH_DEFINES - expose M_PI and friends from <cmath>
# NOMINMAX - stop <windows.h> defining min()/max() macros
# _CRT_SECURE_NO_WARNINGS - silence CRT "use _s function" deprecations
if(WIN32)
abacus_add_feature_definitions(_USE_MATH_DEFINES NOMINMAX _CRT_SECURE_NO_WARNINGS)
endif()

if(ENABLE_LCAO)
abacus_add_feature_definitions(__LCAO)
if(ENABLE_ELPA)
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")
message(FATAL_ERROR "PEXSI >= 2.0.0 is required")
endif()
abacus_add_feature_definitions(__PEXSI)
set(CMAKE_CXX_STANDARD 14)
endif()
endif()

if(DEBUG_INFO)
abacus_add_feature_definitions(__DEBUG)
endif()

if(ENABLE_MPI)
if(NOT CMAKE_CROSSCOMPILING)
# FindMPI runs a probe executable to determine the MPI library version,
Expand All @@ -406,18 +355,9 @@ if(ENABLE_MPI)
set(MPI_DETERMINE_LIBRARY_VERSION TRUE)
endif()
find_package(MPI COMPONENTS CXX REQUIRED)
abacus_add_feature_definitions(__MPI)
endif()


if (USE_DSP)
abacus_add_feature_definitions(__DSP)
endif()



if (USE_SW)
abacus_add_feature_definitions(__SW)
if(USE_SW)
set(SW ON)
endif()

Expand All @@ -440,10 +380,8 @@ if(USE_KML)
endif()

find_package(KML REQUIRED COMPONENTS ${_kml_components})
abacus_add_feature_definitions(__KML)
elseif(MKLROOT OR MKL_ROOT)
find_package(MKL REQUIRED)
abacus_add_feature_definitions(__MKL)
elseif(NOT USE_SW)
find_package(Lapack REQUIRED)
# ScaLAPACK is a distributed-memory library and is only needed for the
Expand Down Expand Up @@ -538,16 +476,13 @@ if(USE_CUDA)
endif()
enable_language(CUDA)
if(USE_CUDA)
abacus_add_feature_definitions(__CUDA)
abacus_add_feature_definitions(__UT_USE_CUDA)
if (CMAKE_BUILD_TYPE STREQUAL "Debug")
set(CMAKE_CUDA_FLAGS_DEBUG "${CMAKE_CUDA_FLAGS_DEBUG} -g -G" CACHE STRING "CUDA flags for debug build" FORCE)
endif()
if (ENABLE_OPENMP AND OpenMP_CXX_FOUND)
set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -Xcompiler=${OpenMP_CXX_FLAGS}" CACHE STRING "CUDA flags" FORCE)
endif()
if (ENABLE_NCCL_PARALLEL_DEVICE)
abacus_add_feature_definitions(__NCCL_PARALLEL_DEVICE)
include(cmake/modules/SetupNccl.cmake)
abacus_setup_nccl()
endif()
Expand Down Expand Up @@ -616,9 +551,6 @@ if(USE_ROCM)
)
endif()

abacus_add_feature_definitions(__ROCM)
abacus_add_feature_definitions(__UT_USE_ROCM)
abacus_add_feature_definitions(__HIP_PLATFORM_HCC__)
endif()

if(ENABLE_ASAN)
Expand All @@ -632,10 +564,6 @@ if(ENABLE_ASAN)
add_link_options(-fsanitize=address)
endif()

if(ENABLE_FLOAT_FFTW)
abacus_add_feature_definitions(__ENABLE_FLOAT_FFTW)
endif()

if(ENABLE_MLALGO)
find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
if(NOT libnpy_SOURCE_DIR)
Expand All @@ -648,8 +576,6 @@ if(ENABLE_MLALGO)
FetchContent_MakeAvailable(libnpy)
else()
endif()

abacus_add_feature_definitions(__MLALGO)
endif()

# Torch uses outdated components to detect CUDA arch, causing failure on
Expand Down Expand Up @@ -683,7 +609,6 @@ if (ENABLE_CNPY)

# find ZLIB and link
find_package(ZLIB REQUIRED)
abacus_add_feature_definitions(__USECNPY)
endif()

function(git_submodule_update)
Expand Down Expand Up @@ -714,47 +639,29 @@ if(ENABLE_LIBRI)
find_package(LibRI REQUIRED)
find_package(LibComm REQUIRED)
find_package(cereal REQUIRED CONFIG)
abacus_add_feature_definitions(__EXX EXX_DM=3 EXX_H_COMM=2 TEST_EXX_LCAO=0
TEST_EXX_RADIAL=1)
if(ENABLE_EXX_DEV)
abacus_add_feature_definitions(__EXX_DEV)
endif()
endif()

if(ENABLE_LIBXC)
find_package(Libxc CONFIG REQUIRED)
if(Libxc_VERSION VERSION_LESS "5.1.7")
message(FATAL_ERROR "Libxc >= 5.1.7 is required")
endif()
abacus_add_feature_definitions(USE_LIBXC)
endif()

if(DEFINED DeePMD_DIR)
abacus_add_feature_definitions(__DPMD HIGH_PREC)
add_compile_options(-Wl,--no-as-needed)
find_package(DeePMD REQUIRED)
if(DeePMDC_FOUND)
abacus_add_feature_definitions(__DPMDC)
endif()
endif()

if(DEFINED NEP_DIR)
find_package(NEP REQUIRED)

if(NEP_FOUND)
abacus_add_feature_definitions(__NEP)
endif()
endif()

if(DEFINED TensorFlow_DIR)
find_package(TensorFlow REQUIRED)
endif()

abacus_add_feature_definitions(__FFTW3 __SELINV METIS)

if(MATH_INFO)
message(STATUS "Will gather math lib info.")
abacus_add_feature_definitions(GATHER_INFO)
# modifications on blas_connector and lapack_connector
endif()

Expand Down
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