fix torch build on cuda-12 (#3203)

CMakeLists.txt

@@ -239,6 +239,9 @@ if(USE_CUDA OR USE_CUSOLVER_LCAO)
     set(CMAKE_CUDA_ARCHITECTURES
       60 # P100
       70 # V100
+      # Add your CUDA arch here
+      # Check the Compute Capability version of your GPU at:
+      # https://en.wikipedia.org/wiki/CUDA#GPUs_supported
     )
     if (CUDAToolkit_VERSION VERSION_GREATER_EQUAL 10.0)
       list(APPEND CMAKE_CUDA_ARCHITECTURES 75) # T4
@@ -250,7 +253,7 @@ if(USE_CUDA OR USE_CUSOLVER_LCAO)
       list(APPEND CMAKE_CUDA_ARCHITECTURES 86)
     endif()
     if (CUDAToolkit_VERSION VERSION_GREATER_EQUAL 11.8)
-      list(APPEND CMAKE_CUDA_ARCHITECTURES 89)
+      list(APPEND CMAKE_CUDA_ARCHITECTURES 89 90)
     endif()
   endif()
   enable_language(CUDA)
@@ -387,6 +390,9 @@ endif()
 
 if(ENABLE_DEEPKS)
   set(CMAKE_CXX_STANDARD 14)
+  # Torch uses outdated components to detech CUDA arch, causing failure on latest CUDA kits.
+  # See above for setting CMAKE_CUDA_ARCHITECTURES
+  set(TORCH_CUDA_ARCH_LIST CMAKE_CUDA_ARCHITECTURES)
   find_package(Torch REQUIRED)
   include_directories(${TORCH_INCLUDE_DIRS})
   target_link_libraries(${ABACUS_BIN_NAME} deepks)