Supply CUDA math libs via CUDAToolkit imported targets

CMakeLists.txt

@@ -56,6 +56,10 @@ if (USE_OMP)
 endif()
 if (USE_ACC)
     find_package(OpenACC REQUIRED)
+    # Provides CUDA::cublas / CUDA::cusolver imported targets (headers + libs),
+    # so the GPU build does not depend on CPATH from the developer's shell
+    # reaching the compiler (see issue #98)
+    find_package(CUDAToolkit REQUIRED)
 endif()
 
 set(CMAKE_CXX_STANDARD 14)

SlaterGPUConfig.cmake.in

@@ -8,10 +8,10 @@ find_dependency(MPI REQUIRED)
 find_dependency(BLAS REQUIRED)
 find_dependency(LAPACK REQUIRED)
 
-# Find CUDA if available
-find_package(CUDA QUIET)
-if(CUDA_FOUND)
-    enable_language(CUDA)
+# The GPU build links CUDA::cublas / CUDA::cusolver, which consumers need
+# to resolve from the exported SlaterGPU target
+if(@USE_ACC@)
+    find_dependency(CUDAToolkit REQUIRED)
 endif()
 
 # Include the targets file

examples/CMakeLists.txt

@@ -12,24 +12,16 @@ set(TEST_COMP_FLAGS ${CMAKE_CXX_FLAGS})
 
 # CUDA/GPU dependencies - only when USE_ACC is enabled
 if(USE_ACC)
-    enable_language(CUDA)
-    find_package(CUDA REQUIRED)
-    find_library(CUDART_LIBRARY cudart ${CMAKE_CUDA_IMPLICIT_LINK_DIRECTORIES})
-
-    target_link_options(sgpu.exe PRIVATE 
+    target_link_options(sgpu.exe PRIVATE
         -acc=gpu
         )
-    set(TEST_COMP_FLAGS ${TEST_COMP_FLAGS} 
+    set(TEST_COMP_FLAGS ${TEST_COMP_FLAGS}
         -DUSE_ACC=1 -acc=gpu
         )
-
-    # GPU-specific link libraries
-    set(GPU_LIBRARIES 
-        "${CUDART_LIBRARY}" 
-        "${CUDA_LIBRARIES}" 
-        "${CUDA_TOOLKIT_ROOT_DIR}/../../math_libs/lib64/libcublas.so" 
-        "${CUDA_TOOLKIT_ROOT_DIR}/../../math_libs/lib64/libcusolver.so"
-        )
+
+    # GPU-specific link libraries; cuBLAS/cuSolver come transitively from
+    # the SlaterGPU target (CUDA::cublas / CUDA::cusolver)
+    set(GPU_LIBRARIES CUDA::cudart)
 else()
     # CPU-only mode
     set(GPU_LIBRARIES "")

pixi.toml

@@ -10,7 +10,7 @@ version = "0.1.14"
 
 [package.build.backend]
 name = "pixi-build-cmake"
-version = ">=0.3.6,<=0.4.2"
+version = ">=0.3.6,<=0.4.5"
 
 [package.build.config]
 compilers = []

src/integrals/CMakeLists.txt

@@ -60,6 +60,9 @@ if(USE_ACC)
     target_compile_options(SlaterGPU PRIVATE
         ${SLATER_COMP_FLAGS} -DUSE_ACC=1 -acc=gpu
         )
+    # PUBLIC: cuda_util.h includes cublas_v2.h/cusolverDn.h when USE_ACC,
+    # so dependents (io, sgpu.exe, consumers) need the headers and libraries too
+    target_link_libraries(SlaterGPU PUBLIC CUDA::cublas CUDA::cusolver)
 else()
     target_compile_options(SlaterGPU PRIVATE
         ${SLATER_COMP_FLAGS} -DUSE_ACC=0