mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-23 18:08:45 +08:00
72 lines
2.2 KiB
Nix
72 lines
2.2 KiB
Nix
{
|
|
buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
|
|
config, oneapiArch ? config.oneapiArch or "SSE3",
|
|
oneapi, gfortran, gcc, glibc, lmod, rsync, which, hdf5, wannier90
|
|
}:
|
|
let
|
|
versions = import ../source.nix;
|
|
buildEnv = buildFHSEnv
|
|
{
|
|
name = "buildEnv";
|
|
# make "module load mpi" success
|
|
targetPkgs = pkgs: with pkgs; [ zlib (writeTextDir "etc/release" "") ];
|
|
};
|
|
buildScript = writeScript "build"
|
|
''
|
|
. ${lmod}/share/lmod/lmod/init/bash
|
|
module use ${oneapi}/share/intel/modulefiles
|
|
module load tbb compiler-rt oclfpga # dependencies
|
|
module load mpi mkl compiler
|
|
mkdir -p bin
|
|
make DEPS=1 -j$NIX_BUILD_CORES std
|
|
'';
|
|
include = version: substituteAll
|
|
{
|
|
src = ./makefile.include-${version};
|
|
inherit oneapiArch;
|
|
gcc = symlinkJoin { name = "gcc"; paths = [ gfortran gfortran.cc gcc ]; };
|
|
};
|
|
vasp = version: stdenvNoCC.mkDerivation rec
|
|
{
|
|
pname = "vasp";
|
|
inherit version;
|
|
src = requireFile
|
|
{
|
|
name = "${pname}-${version}";
|
|
sha256 = versions.${version};
|
|
hashMode = "recursive";
|
|
message = "Source file not found.";
|
|
};
|
|
configurePhase =
|
|
''
|
|
cp ${include version} makefile.include
|
|
cp ${../constr_cell_relax.F} src/constr_cell_relax.F
|
|
'';
|
|
enableParallelBuilding = false;
|
|
buildInputs = [ hdf5 hdf5.dev wannier90 glibc glibc.dev ];
|
|
nativeBuildInputs = [ gfortran gfortran.cc gcc rsync which ];
|
|
HDF5_ROOT = hdf5.dev;
|
|
WANNIER90_ROOT = wannier90;
|
|
buildPhase = "${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
|
|
'';
|
|
};
|
|
startScript = version: writeScript "vasp-intel-${version}"
|
|
''
|
|
. ${lmod}/share/lmod/lmod/init/bash
|
|
module use ${oneapi}/share/intel/modulefiles
|
|
module load tbb compiler-rt oclfpga # dependencies
|
|
module load mpi mkl compiler
|
|
exec "$@"
|
|
'';
|
|
runEnv = version: buildFHSEnv
|
|
{
|
|
name = "vasp-intel-${version}";
|
|
targetPkgs = pkgs: with pkgs; [ zlib (vasp version) (writeTextDir "etc/release" "") ];
|
|
runScript = startScript version;
|
|
};
|
|
in builtins.mapAttrs (version: _: runEnv version) versions
|