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gromacs: fixes

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Aleix Boné 2025-10-07 14:21:29 +02:00
parent 81c4a9f9b7
commit 47c3cef2af
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pkgs/gromacs/default.nix
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@ -94,6 +94,8 @@ stdenv'.mkDerivation rec {
++ lib.optional enablePlumed plumed ++ lib.optional enablePlumed plumed
++ lib.optionals enableCuda [ cudaPackages.cuda_nvcc ]; ++ lib.optionals enableCuda [ cudaPackages.cuda_nvcc ];
env.MKLROOT = intelPackages.mkl;
buildInputs = [ buildInputs = [
fftw fftw
perl perl
@ -143,6 +145,7 @@ stdenv'.mkDerivation rec {
) )
++ (lib.optionals enableSYCL [ ++ (lib.optionals enableSYCL [
"-DGMX_GPU=SYCL" "-DGMX_GPU=SYCL"
"-DGMX_OPENMP=OFF" # TODO: enable OpenMP with SYCL?
]) ])
++ lib.optionals enableCuda [ ++ lib.optionals enableCuda [
"-DGMX_GPU=CUDA" "-DGMX_GPU=CUDA"