mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-23 22:28:55 +08:00
72 lines
2.2 KiB
Nix
72 lines
2.2 KiB
Nix
{
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buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
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config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px",
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nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90
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}:
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let
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sources = import ../source.nix { inherit requireFile; };
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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targetPkgs = pkgs: with pkgs; [ zlib ];
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};
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buildScript = writeScript "build"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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module load nvhpc
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mkdir -p bin
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make DEPS=1 -j$NIX_BUILD_CORES
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'';
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include = version: substituteAll
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{
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src = ./makefile.include-${version};
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cudaCapabilities = builtins.concatStringsSep "," (builtins.map
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(cap: "cc${builtins.replaceStrings ["."] [""] cap}")
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cudaCapabilities);
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inherit nvhpcArch;
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};
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vasp = version: stdenvNoCC.mkDerivation rec
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{
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pname = "vasp";
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inherit version;
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src = sources.${version};
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configurePhase =
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''
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cp ${include version} makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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'';
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enableParallelBuilding = true;
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buildInputs = [ mkl hdf5 wannier90 ];
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nativeBuildInputs = [ gfortran rsync which ];
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MKLROOT = "${mkl}";
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HDF5_ROOT = "${hdf5}";
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WANNIER90_ROOT = "${wannier90}";
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buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
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installPhase =
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''
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mkdir -p $out/bin
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for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
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'';
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requiredSystemFeatures = [ "nvhpcarch-${nvhpcArch}" ];
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};
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startScript = version: writeScript "vasp-nvidia-${version}"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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module load nvhpc
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# if SLURM_CPUS_PER_TASK and SLURM_THREADS_PER_CPU are set, use them to set OMP_NUM_THREADS
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if [ -n "''${SLURM_CPUS_PER_TASK-}" ] && [ -n "''${SLURM_THREADS_PER_CPU-}" ]; then
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export OMP_NUM_THREADS=$(( SLURM_CPUS_PER_TASK * SLURM_THREADS_PER_CPU ))
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fi
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exec "$@"
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'';
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runEnv = version: buildFHSEnv
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{
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name = "vasp-nvidia-${version}";
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targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
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runScript = startScript version;
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};
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in builtins.mapAttrs (version: _: runEnv version) sources
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