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