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CMake: Revise ABACUS executable naming logic #7792

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04235ac
CMake: Revise ABACUS executable naming logic
Growl1234 Aug 6, 2026
e981511
Refactor device selection logic and deprecate USE_ROCM
ZhouXY-PKU Aug 13, 2026
5b45933
Update CMakeLists.txt
ZhouXY-PKU Aug 13, 2026
abd9f0a
Drop duplication
Growl1234 Aug 13, 2026
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102 changes: 43 additions & 59 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -184,71 +184,52 @@ if(COMMIT_INFO)
endif()
endif()

# Different exe files of ABACUS
unset(ABACUS_BIN_NAME CACHE)
# Determine the ABACUS executable name.
if(NOT ENABLE_LCAO)
set(_abacus_bin_level "pw")
# TODO: Not well-defined now.
elseif(ENABLE_LIBRI AND ENABLE_MLALGO)
set(_abacus_bin_level "max")
elseif(ENABLE_LIBRI)
set(_abacus_bin_level "std")
# TODO: Not well-defined now.
elseif(ENABLE_MLALGO)
set(_abacus_bin_level "ml")
else()
set(_abacus_bin_level "basic")
endif()

# Case : LCAO or PW
if(ENABLE_LCAO)
# Case: CUDA is enabled (suffix with 'g' for GPU)
if(USE_CUDA)
if(ENABLE_MPI)
if(NOT ENABLE_LIBRI AND NOT ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_basic_gpu)
elseif(ENABLE_LIBRI AND NOT ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_std_gpu)
elseif(NOT ENABLE_LIBRI AND ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_ml_gpu)
elseif(ENABLE_LIBRI AND ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_max_gpu)
endif()
endif()
# Case: CPU is enabled (suffix with 'p' for parallel)
else()
if(ENABLE_MPI)
if(NOT ENABLE_LIBRI AND NOT ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_basic_para)
elseif(ENABLE_LIBRI AND NOT ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_std_para)
elseif(NOT ENABLE_LIBRI AND ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_ml_para)
elseif(ENABLE_LIBRI AND ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_max_para)
endif()
else()
if(NOT ENABLE_LIBRI AND NOT ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_basic_ser)
elseif(ENABLE_LIBRI AND NOT ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_std_ser)
elseif(NOT ENABLE_LIBRI AND ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_ml_ser)
elseif(ENABLE_LIBRI AND ENABLE_MLALGO)
set(ABACUS_BIN_NAME abacus_max_ser)
endif()
endif()
endif()
# Case : PW only
if(ENABLE_MPI)
set(_abacus_bin_para "para")
elseif(ENABLE_OPENMP)
set(_abacus_bin_para "omp")
else()
if(USE_CUDA)
if(ENABLE_MPI)
set(ABACUS_BIN_NAME abacus_pw_gpu)
endif()
else()
if(ENABLE_MPI)
set(ABACUS_BIN_NAME abacus_pw_para)
else()
set(ABACUS_BIN_NAME abacus_pw_ser)
endif()
endif()
set(_abacus_bin_para "ser")
endif()

if(USE_CUDA OR USE_ROCM)
set(_abacus_bin_device "gpu")
elseif(USE_CUDA_ON_DCU)
set(_abacus_bin_device "dcu")
elseif(USE_DSP)
set(_abacus_bin_device "dsp")
elseif(USE_SW)
set(_abacus_bin_device "sw")
endif()

# if(USE_KML)
# set(_abacus_bin_device "kp")
# endif()

if(_abacus_bin_device)
set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_device}")
else()
set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_para}")
endif()

# Use DSP hardware
if (USE_DSP)
if(ENABLE_ELPA)
message(WARNING USE_DSP is incompatible with ELPA; switching off ENABLE_ELPA)
set(ENABLE_ELPA OFF)
endif()
set(ABACUS_BIN_NAME abacus_dsp)
if(USE_DSP AND ENABLE_ELPA)
message(FATAL_ERROR "USE_DSP is incompatible with ELPA.")
endif()

list(APPEND CMAKE_MODULE_PATH
Expand Down Expand Up @@ -499,6 +480,9 @@ endif()
# version. Use cmake with AMD-ROCm:
# https://rocmdocs.amd.com/en/latest/Installation_Guide/Using-CMake-with-AMD-ROCm.html
if(USE_ROCM)
message(
DEPRECATION
"Option USE_ROCM is deprecated and will be ignored in a future release. ")
cmake_minimum_required(VERSION 3.18)
if(NOT DEFINED ROCM_PATH)
set(ROCM_PATH
Expand Down
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