From 04235ac3033d276ac735ac8fd2382e9eee8224c4 Mon Sep 17 00:00:00 2001
From: Growl <uwsy1059@qq.com>
Date: Thu, 6 Aug 2026 10:18:32 +0800
Subject: [PATCH 1/4] CMake: Revise ABACUS executable naming logic

---
 CMakeLists.txt | 93 ++++++++++++++++++--------------------------------
 1 file changed, 34 insertions(+), 59 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5556be319e9..cbd4fb08753 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -184,71 +184,46 @@ 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")
+elseif(ENABLE_LIBRI AND ENABLE_MLALGO)
+  set(_abacus_bin_level "max")
+elseif(ENABLE_LIBRI)
+  set(_abacus_bin_level "std")
+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()
+
+set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_para}")
+
+if(_abacus_bin_device)
+  string(APPEND ABACUS_BIN_NAME "_${_abacus_bin_device}")
+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

From e98151101b9c28e6e66ba4ef956960790743ec00 Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Thu, 13 Aug 2026 21:12:08 +0800
Subject: [PATCH 2/4] Refactor device selection logic and deprecate USE_ROCM

Updated CMakeLists.txt to clarify device selection and mark USE_ROCM as deprecated.
---
 CMakeLists.txt | 13 ++++++++++++-
 1 file changed, 12 insertions(+), 1 deletion(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index cbd4fb08753..cb77a44f4f1 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -187,10 +187,12 @@ endif()
 # 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()
@@ -205,7 +207,9 @@ else()
   set(_abacus_bin_para "ser")
 endif()
 
-if(USE_CUDA OR USE_ROCM)
+if(USE_CUDA)
+  set(_abacus_bin_device "gpu")
+elseif(USE_ROCM)
   set(_abacus_bin_device "gpu")
 elseif(USE_CUDA_ON_DCU)
   set(_abacus_bin_device "dcu")
@@ -215,6 +219,10 @@ elseif(USE_SW)
   set(_abacus_bin_device "sw")
 endif()
 
+# if(USE_KML)
+#  set(_abacus_bin_device "kp")
+# endif()
+
 set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_para}")
 
 if(_abacus_bin_device)
@@ -474,6 +482,9 @@ 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

From 5b45933d6e88dc4f7de3c0f18a263d2274084fdb Mon Sep 17 00:00:00 2001
From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com>
Date: Thu, 13 Aug 2026 22:08:33 +0800
Subject: [PATCH 3/4] Update CMakeLists.txt

---
 CMakeLists.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index cb77a44f4f1..296dbefdcaf 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -223,10 +223,10 @@ endif()
 #  set(_abacus_bin_device "kp")
 # endif()
 
-set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_para}")
-
 if(_abacus_bin_device)
-  string(APPEND ABACUS_BIN_NAME "_${_abacus_bin_device}")
+  set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_device}")
+else()
+  set(ABACUS_BIN_NAME "abacus_${_abacus_bin_level}_${_abacus_bin_para}")
 endif()
 
 # Use DSP hardware

From abd9f0a67999949a64580fa797fbc21a3d55cac8 Mon Sep 17 00:00:00 2001
From: SY Wang <uwsy1059@qq.com>
Date: Thu, 13 Aug 2026 22:32:04 +0800
Subject: [PATCH 4/4] Drop duplication

---
 CMakeLists.txt | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 296dbefdcaf..05af8265e9d 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -207,9 +207,7 @@ else()
   set(_abacus_bin_para "ser")
 endif()
 
-if(USE_CUDA)
-  set(_abacus_bin_device "gpu")
-elseif(USE_ROCM)
+if(USE_CUDA OR USE_ROCM)
   set(_abacus_bin_device "gpu")
 elseif(USE_CUDA_ON_DCU)
   set(_abacus_bin_device "dcu")