{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, aocc, rsync, which, hdf5, wannier90, aocl, openmpi }: let sources = import ../source.nix { inherit requireFile; }; buildEnv = buildFHSEnv { name = "buildEnv"; targetPkgs = pkgs: with pkgs; [ zlib aocc aocl openmpi gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; }; buildScript = writeScript "build" '' mkdir -p bin make DEPS=1 -j$NIX_BUILD_CORES std ''; include = version: substituteAll { src = ./makefile.include-${version}; gccArch = stdenvNoCC.hostPlatform.gcc.arch; }; vasp = version: stdenvNoCC.mkDerivation rec { pname = "vasp-amd"; inherit version; src = sources.${version}; configurePhase = '' cp ${include version} makefile.include cp ${../constr_cell_relax.F} src/constr_cell_relax.F ''; enableParallelBuilding = false; buildInputs = [ hdf5 wannier90 ]; nativeBuildInputs = [ rsync which ]; AMDBLIS_ROOT = aocl; AMDLIBFLAME_ROOT = aocl; AMDSCALAPACK_ROOT = aocl; AMDFFTW_ROOT = aocl; HDF5_ROOT = hdf5; WANNIER90_ROOT = wannier90; OMPI_CC = "clang"; OMPI_CXX = "clang++"; OMPI_FC = "flang"; buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}"; installPhase = '' mkdir -p $out/bin for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done ''; dontFixup = true; requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ]; }; startScript = version: writeScript "vasp-nvidia-${version}" '' # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK fi exec "$@" ''; runEnv = version: buildFHSEnv { name = "vasp-amd-${version}"; targetPkgs = pkgs: with pkgs; [ zlib (vasp version) aocc aocl ]; runScript = startScript version; }; in builtins.mapAttrs (version: _: runEnv version) sources