diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/cp2k/default.nix')
| -rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 16 |
1 files changed, 9 insertions, 7 deletions
diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index 052d791c0bb..bb306fa322f 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -37,11 +37,7 @@ # and for Nvidia see https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2i-cuda-optional-improved-performance-on-gpu-systems , gpuVersion ? "Mi100" , gpuArch ? "gfx908" -, rocm-core -, hip -, hipblas -, hipfft -, rocblas +, rocmPackages }: assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ]; @@ -86,7 +82,13 @@ stdenv.mkDerivation rec { ] ++ lib.optional enableElpa elpa ++ lib.optional (gpuBackend == "cuda") cudaPackages.cudatoolkit - ++ lib.optional (gpuBackend == "rocm") [hip rocm-core hipblas hipfft rocblas] + ++ lib.optional (gpuBackend == "rocm") [ + rocmPackages.clr + rocmPackages.rocm-core + rocmPackages.hipblas + rocmPackages.hipfft + rocmPackages.rocblas + ] ; propagatedBuildInputs = [ mpi ]; @@ -126,7 +128,7 @@ stdenv.mkDerivation rec { ${lib.strings.optionalString (gpuBackend == "rocm") '' GPUVER = ${gpuVersion} OFFLOAD_CC = hipcc - OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocm-core} + OFFLOAD_FLAGS = -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=${gpuArch} --rocm-path=${rocmPackages.rocm-core} OFFLOAD_TARGET = hip CXX = mpicxx CXXFLAGS = -std=c++11 -fopenmp -D__HIP_PLATFORM_AMD__ |