{ stdenvNoCC, requireFile, nvhpc, rsync, mkl, lmod, bash, which, glibc_multi }: stdenvNoCC.mkDerivation rec { pname = "vasp"; version = "6.4.0"; # nix-store --query --hash $(nix store add-path ./vasp-6.4.0) src = requireFile { name = "${pname}-${version}"; sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f"; hashMode = "recursive"; message = "Source file not found."; }; makeFlags = "DEPS=1"; enableParallelBuilding = true; buildInputs = [ nvhpc mkl glibc_multi ]; nativeBuildInputs = [ rsync bash which ]; MKLROOT = mkl; configurePhase = '' cp ${./makefile.include} makefile.include . ${lmod}/lmod/lmod/init/bash module use ${nvhpc}/share/nvhpc/modulefiles module load nvhpc # chmod +w makefile.include # echo "CPP_OPTIONS += -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj" >> makefile.include # echo "OBJECTS_LIB += getshmem.o" >> makefile.include mkdir -p bin ''; installPhase = '' mkdir -p $out cp -r bin $out ''; }