2024-02-21 16:14:39 +08:00
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{
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2024-02-24 22:39:48 +08:00
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buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
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2024-02-21 16:14:39 +08:00
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config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px",
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2024-02-24 15:58:48 +08:00
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nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90
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2024-02-21 16:14:39 +08:00
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}:
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2024-02-21 15:27:39 +08:00
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let
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2024-02-27 12:47:15 +08:00
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sources = import ../source.nix { inherit requireFile; };
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2024-02-24 15:43:38 +08:00
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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2024-02-23 18:29:19 +08:00
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targetPkgs = pkgs: with pkgs; [ zlib ];
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2024-02-20 18:22:38 +08:00
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};
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2024-02-21 15:27:39 +08:00
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buildScript = writeScript "build"
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2024-02-20 18:22:38 +08:00
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''
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2024-02-23 18:29:19 +08:00
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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2024-02-20 18:22:38 +08:00
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module load nvhpc
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mkdir -p bin
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2024-02-21 15:27:39 +08:00
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make DEPS=1 -j$NIX_BUILD_CORES
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2024-02-20 18:22:38 +08:00
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'';
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2024-02-24 15:43:38 +08:00
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include = version: substituteAll
|
2024-02-21 16:14:39 +08:00
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{
|
2024-02-24 15:43:38 +08:00
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src = ./makefile.include-${version};
|
2024-02-21 16:14:39 +08:00
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cudaCapabilities = builtins.concatStringsSep "," (builtins.map
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(cap: "cc${builtins.replaceStrings ["."] [""] cap}")
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cudaCapabilities);
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inherit nvhpcArch;
|
2024-03-09 15:12:45 +08:00
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wannier = "${wannier90}/lib/libwannier.a";
|
2024-02-21 16:14:39 +08:00
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};
|
2024-02-24 15:43:38 +08:00
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|
vasp = version: stdenvNoCC.mkDerivation rec
|
2024-02-21 15:27:39 +08:00
|
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|
{
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pname = "vasp";
|
2024-02-24 15:43:38 +08:00
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|
inherit version;
|
2024-02-27 12:47:15 +08:00
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src = sources.${version};
|
2024-02-24 18:57:48 +08:00
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|
configurePhase =
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|
''
|
|
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|
cp ${include version} makefile.include
|
2024-02-25 15:34:35 +08:00
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|
cp ${../constr_cell_relax.F} src/constr_cell_relax.F
|
2024-02-24 18:57:48 +08:00
|
|
|
'';
|
2024-02-21 15:27:39 +08:00
|
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enableParallelBuilding = true;
|
2024-02-24 15:58:48 +08:00
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|
buildInputs = [ mkl hdf5 wannier90 ];
|
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|
nativeBuildInputs = [ gfortran rsync which ];
|
2024-02-23 18:29:19 +08:00
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|
MKLROOT = "${mkl}";
|
2024-02-24 15:58:48 +08:00
|
|
|
HDF5_ROOT = "${hdf5}";
|
2024-02-24 15:43:38 +08:00
|
|
|
buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
|
2024-02-21 15:27:39 +08:00
|
|
|
installPhase =
|
|
|
|
''
|
2024-02-23 18:29:19 +08:00
|
|
|
mkdir -p $out/bin
|
|
|
|
for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
|
2024-02-21 15:27:39 +08:00
|
|
|
'';
|
2024-02-27 12:21:44 +08:00
|
|
|
requiredSystemFeatures = [ "nvhpcarch-${nvhpcArch}" ];
|
2024-02-21 15:27:39 +08:00
|
|
|
};
|
2024-02-25 15:34:35 +08:00
|
|
|
startScript = version: writeScript "vasp-nvidia-${version}"
|
2024-02-21 16:14:39 +08:00
|
|
|
''
|
2024-02-23 18:29:19 +08:00
|
|
|
. ${lmod}/share/lmod/lmod/init/bash
|
|
|
|
module use ${nvhpc}/share/nvhpc/modulefiles
|
2024-02-21 16:14:39 +08:00
|
|
|
module load nvhpc
|
2024-02-26 19:34:40 +08:00
|
|
|
|
|
|
|
# if SLURM_CPUS_PER_TASK and SLURM_THREADS_PER_CPU are set, use them to set OMP_NUM_THREADS
|
|
|
|
if [ -n "''${SLURM_CPUS_PER_TASK-}" ] && [ -n "''${SLURM_THREADS_PER_CPU-}" ]; then
|
|
|
|
export OMP_NUM_THREADS=$(( SLURM_CPUS_PER_TASK * SLURM_THREADS_PER_CPU ))
|
|
|
|
fi
|
|
|
|
exec "$@"
|
2024-02-21 16:14:39 +08:00
|
|
|
'';
|
2024-02-24 15:43:38 +08:00
|
|
|
runEnv = version: buildFHSEnv
|
|
|
|
{
|
2024-02-25 15:34:35 +08:00
|
|
|
name = "vasp-nvidia-${version}";
|
2024-02-24 15:43:38 +08:00
|
|
|
targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
|
|
|
|
runScript = startScript version;
|
|
|
|
};
|
2024-02-27 12:47:15 +08:00
|
|
|
in builtins.mapAttrs (version: _: runEnv version) sources
|