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43 lines
1.1 KiB
Nix
43 lines
1.1 KiB
Nix
{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, nvhpc, lmod }:
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let
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env = buildFHSEnv
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{
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name = "env";
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targetPkgs = pkgs: with pkgs; [ nvhpc gfortran zlib which rsync mkl lmod ];
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};
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buildScript = writeScript "build"
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''
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. /usr/share/lmod/lmod/init/bash
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module use /usr/share/nvhpc/modulefiles
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module load nvhpc
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mkdir -p bin
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export MKLROOT=/usr
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make DEPS=1 -j$NIX_BUILD_CORES
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'';
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vasp = stdenvNoCC.mkDerivation rec
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{
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pname = "vasp";
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version = "6.4.0";
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# nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
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src = requireFile
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{
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name = "${pname}-${version}";
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sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
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hashMode = "recursive";
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message = "Source file not found.";
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};
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configurePhase = "cp ${./makefile.include} makefile.include";
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enableParallelBuilding = true;
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buildPhase = "${env}/bin/env ${buildScript}";
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installPhase =
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''
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mkdir -p $out
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cp -r bin $out
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'';
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};
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in buildFHSEnv
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{
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name = "vasp-gpu";
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targetPkgs = pkgs: with pkgs; [ nvhpc gfortran zlib mkl lmod vasp ];
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}
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