Merge branch 'develop' into v2-2026-07-24

Author: mohanchen

.github/workflows/cuda.yml

@@ -74,3 +74,15 @@ jobs:
         run: |
           cd tests/16_SDFT_GPU
           bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 01_PW on GPU
+        run: |
+          cd tests/01_PW
+          find . -name INPUT | while read f; do
+              if grep -q "^device" "$f"; then
+                  sed -i 's/^device.*/device    gpu/' "$f"
+              else
+                  echo "device    gpu" >> "$f"
+              fi
+          done
+          bash ../integrate/Autotest.sh -n 1 -a abacus -f CASES_GPU.txt

.github/workflows/interface.yml

@@ -37,7 +37,7 @@ jobs:
         uses: actions/checkout@v7
 
       - name: Set up Python 3.10
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
           python-version: "3.10"
 

.github/workflows/pytest.yml

@@ -17,7 +17,7 @@ jobs:
       - name: Checkout
         uses: actions/checkout@v7
       - name: Set up Python
-        uses: actions/setup-python@v6
+        uses: actions/setup-python@v7
         with:
             python-version: 3.8
       - name: Build Pyabacus

CMakeLists.txt

@@ -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)
@@ -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)
@@ -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
@@ -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}")
@@ -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")
@@ -346,58 +317,25 @@ if(ENABLE_ASAN)
   set(CMAKE_BUILD_TYPE "RelWithDebInfo")
 endif()
 
-if(NOT CMAKE_BUILD_TYPE AND NOT MSVC)
-  add_compile_options(-O3 -g)
-endif()
-
 if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
-  # stick to strict floating point model on Intel Compiler
-  add_compile_options(-fp-model=strict)
-  set(ENABLE_ABACUS_LIBM OFF) # Force turn off ENABLE_ABACUS_LIBM on Intel Compiler
-  set(CMAKE_CXX_FLAGS
-      "${CMAKE_CXX_FLAGS} -Wno-write-strings "
-  )
-endif()
-
-if(ENABLE_ABACUS_LIBM)
-  abacus_add_feature_definitions(__ABACUS_LIBM)
-endif()
-
-if(ENABLE_NATIVE_OPTIMIZATION)
-  set(CMAKE_CXX_FLAGS "${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)
+  # Force turn off ENABLE_ABACUS_LIBM on Intel Compiler
+  message(WARNING "ENABLE_ABACUS_LIBM is not available with Intel compilers; switching it off")
+  set(ENABLE_ABACUS_LIBM OFF)
 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,
@@ -406,18 +344,9 @@ 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()
 
@@ -440,10 +369,8 @@ if(USE_KML)
   endif()
 
   find_package(KML REQUIRED COMPONENTS ${_kml_components})
-  abacus_add_feature_definitions(__KML)
 elseif(MKLROOT OR MKL_ROOT)
   find_package(MKL REQUIRED)
-  abacus_add_feature_definitions(__MKL)
 elseif(NOT USE_SW)
   find_package(Lapack REQUIRED)
   # ScaLAPACK is a distributed-memory library and is only needed for the
@@ -538,16 +465,7 @@ if(USE_CUDA)
   endif()
   enable_language(CUDA)
   if(USE_CUDA)
-    abacus_add_feature_definitions(__CUDA)
-    abacus_add_feature_definitions(__UT_USE_CUDA)
-    if (CMAKE_BUILD_TYPE STREQUAL "Debug")
-      set(CMAKE_CUDA_FLAGS_DEBUG "${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()
@@ -616,9 +534,6 @@ 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)
@@ -632,10 +547,6 @@ 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)
@@ -648,8 +559,6 @@ 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
@@ -683,7 +592,6 @@ if (ENABLE_CNPY)
 
   # find ZLIB and link
   find_package(ZLIB REQUIRED)
-  abacus_add_feature_definitions(__USECNPY)
 endif()
 
 function(git_submodule_update)
@@ -714,47 +622,29 @@ 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()
 

cmake/CompilerConfiguration.cmake

@@ -0,0 +1,47 @@
+include(CheckCXXCompilerFlag)
+
+# Match the existing fallback when no build type is specified, but keep the
+# options scoped to ABACUS targets.
+if(NOT CMAKE_BUILD_TYPE AND NOT MSVC)
+  target_compile_options(abacus_compile_requirements INTERFACE -O3 -g)
+endif()
+
+target_compile_options(abacus_compile_requirements INTERFACE
+  "$<$<COMPILE_LANG_AND_ID:CXX,Intel,IntelLLVM>:-fp-model=strict;-Wno-write-strings>")
+
+if(ENABLE_NATIVE_OPTIMIZATION AND NOT CMAKE_CROSSCOMPILING)
+  set(_abacus_native_candidates)
+  if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU"
+     OR CMAKE_CXX_COMPILER_ID MATCHES "Clang")
+    set(_abacus_native_candidates -march=native -mcpu=native)
+  elseif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
+    set(_abacus_native_candidates -xHOST)
+  endif()
+  foreach(_flag IN LISTS _abacus_native_candidates)
+    string(MAKE_C_IDENTIFIER "ABACUS_HAS_${_flag}" _var)
+    check_cxx_compiler_flag("${_flag}" ${_var})
+    if(${_var})
+      target_compile_options(abacus_compile_requirements INTERFACE
+        "$<$<COMPILE_LANGUAGE:CXX>:${_flag}>")
+      break()
+    endif()
+  endforeach()
+endif()
+
+if(USE_CUDA)
+  target_compile_options(abacus_compile_requirements INTERFACE
+    "$<$<AND:$<CONFIG:Debug>,$<COMPILE_LANG_AND_ID:CUDA,NVIDIA>>:-g;-G>")
+  if(ENABLE_OPENMP AND OpenMP_CXX_FOUND)
+    separate_arguments(_abacus_openmp_cxx_flags NATIVE_COMMAND
+                       "${OpenMP_CXX_FLAGS}")
+    foreach(_flag IN LISTS _abacus_openmp_cxx_flags)
+      target_compile_options(abacus_compile_requirements INTERFACE
+        "$<$<COMPILE_LANG_AND_ID:CUDA,NVIDIA>:-Xcompiler=${_flag}>")
+    endforeach()
+  endif()
+endif()
+
+unset(_abacus_native_candidates)
+unset(_abacus_openmp_cxx_flags)
+unset(_flag)
+unset(_var)

cmake/modules/SetupCuBlasMp.cmake

@@ -5,8 +5,6 @@
 include_guard(GLOBAL)
 
 function(abacus_setup_cublasmp)
-  abacus_add_feature_definitions(__CUBLASMP)
-
   # 1. Search for cuBLASMp library and header files
   # libcublasmp.so
   find_library(CUBLASMP_LIBRARY NAMES cublasmp

cmake/modules/SetupCuSolverMp.cmake

@@ -5,8 +5,6 @@
 include_guard(GLOBAL)
 
 function(abacus_setup_cusolvermp)
-  abacus_add_feature_definitions(__CUSOLVERMP)
-
   # Find cuSOLVERMp first, then decide communicator backend.
   find_library(CUSOLVERMP_LIBRARY NAMES cusolverMp
       HINTS ${CAL_CUSOLVERMP_PATH} ${NVHPC_ROOT_DIR}
@@ -82,8 +80,6 @@ function(abacus_setup_cusolvermp)
   # - _use_cal=ON  -> cal communicator backend
   # - _use_cal=OFF -> NCCL communicator backend
   if(_use_cal)
-    abacus_add_feature_definitions(__USE_CAL)
-
     find_library(CAL_LIBRARY NAMES cal
         HINTS ${CAL_CUSOLVERMP_PATH} ${NVHPC_ROOT_DIR}
         PATH_SUFFIXES lib lib64 math_libs/lib64)