diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/cp2k/default.nix')
| -rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 11 |
1 files changed, 9 insertions, 2 deletions
diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index 5bc0dddd79b..16eabbcbcaa 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -28,8 +28,16 @@ , spfft , enableElpa ? false , elpa -, gpuBackend ? "none" , cudaPackages +, rocmPackages +, config +, gpuBackend ? ( + if config.cudaSupport + then "cuda" + else if config.rocmSupport + then "rocm" + else "none" +) # gpuVersion needs to be set for both CUDA as well as ROCM hardware. # gpuArch is only required for the ROCM stack. # Change to a value suitable for your target GPU. @@ -37,7 +45,6 @@ # 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" -, rocmPackages }: assert builtins.elem gpuBackend [ "none" "cuda" "rocm" ]; |