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flake.lib.buildNixpkgsConfig: enable lsf support for openmpi

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陈浩南
2026-01-03 15:57:18 +08:00
parent 6efc29a7a4
commit ebc05b9911
5 changed files with 75 additions and 40 deletions
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1
packages/default.nix
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@@ -147,6 +147,7 @@ inputs: rec
missgram = inputs.pkgs.callPackage ./missgram { inherit biu sqlgen; stdenv = inputs.pkgs.clang18Stdenv; };
sqlgen = inputs.pkgs.callPackage ./sqlgen.nix { src = inputs.topInputs.sqlgen; inherit reflectcpp; };
reflectcpp = inputs.pkgs.callPackage ./reflectcpp.nix { src = inputs.topInputs.reflectcpp; };
lsf = inputs.pkgs.callPackage ./lsf.nix { src = inputs.topInputs.self.src.lsf; };
fromYaml = content: builtins.fromJSON (builtins.readFile
(inputs.pkgs.runCommand "toJSON" {}

18
packages/lsf.nix Normal file
View File

@@ -0,0 +1,18 @@
{ stdenv, src, autoPatchelfHook, libz }: stdenv.mkDerivation rec
{
name = "lsf";
inherit src;
dontConfigure = true;
dontBuild = true;
buildInputs = [ stdenv.cc.cc libz ];
nativeBuildInputs = [ autoPatchelfHook ];
autoPatchelfIgnoreMissingDeps = [ "libnvidia-ml.so.1" ];
installPhase =
''
runHook preInstall
mkdir -p $out
cp -r * $out
rm $out/lib/{hwloc_nvml,sec_ego_kerberos,sec_ego_gsskrb,sec_ego_pam_default}.so
runHook postInstall
'';
}

82
packages/vasp/intel/default.nix
View File

@@ -1,44 +1,46 @@
{ stdenv, src, writeShellScriptBin, lib, rsync, which, wannier90, hdf5, mpi, mkl }:
let vasp = stdenv.mkDerivation
{
name = "vasp-intel";
src = src.vasp;
patches = [ ../vtst.patch ];
configurePhase =
let
vasp = stdenv.mkDerivation
{
name = "vasp-intel";
src = src.vasp;
patches = [ ../vtst.patch ];
configurePhase =
''
cp ${./makefile.include} makefile.include
chmod +w makefile.include
cp ${../constr_cell_relax.F} src/constr_cell_relax.F
cp -r ${src.vtst.patch}/vtstcode6.4.3/* src
chmod -R +w src
'';
buildInputs = [ hdf5 wannier90 mkl ];
nativeBuildInputs = [ rsync which mpi ];
installPhase =
''
mkdir -p $out/bin
for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
'';
# NIX_DEBUG = "7";
enableParallelBuilding = true;
env = { DEPS = "1"; MKLROOT = mkl; OMPI_F90 = "ifx"; };
};
wrapper = writeShellScriptBin "vasp-intel"
''
cp ${./makefile.include} makefile.include
chmod +w makefile.include
cp ${../constr_cell_relax.F} src/constr_cell_relax.F
cp -r ${src.vtst.patch}/vtstcode6.4.3/* src
chmod -R +w src
'';
buildInputs = [ hdf5 wannier90 mkl ];
nativeBuildInputs = [ rsync which mpi ];
installPhase =
''
mkdir -p $out/bin
for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
'';
# NIX_DEBUG = "7";
enableParallelBuilding = true;
env = { DEPS = "1"; MKLROOT = mkl; OMPI_F90 = "ifx"; };
};
in writeShellScriptBin "vasp-intel"
''
export PATH=${vasp}/bin:${mpi}/bin''${PATH:+:$PATH}
export PATH=${vasp}/bin:${mpi}/bin''${PATH:+:$PATH}
# set OMP_NUM_THREADS if SLURM_CPUS_PER_TASK is set
if [ -z "$OMP_NUM_THREADS" ] && [ -n "$SLURM_CPUS_PER_TASK" ]; then
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
fi
# set OMP_NUM_THREADS to 1 if not set
if [ -z "$OMP_NUM_THREADS" ]; then
export OMP_NUM_THREADS=1
fi
# set OMP_STACKSIZE to 512M if not set
if [ -z "$OMP_STACKSIZE" ]; then
export OMP_STACKSIZE=512m
fi
# set OMP_NUM_THREADS if SLURM_CPUS_PER_TASK is set
if [ -z "$OMP_NUM_THREADS" ] && [ -n "$SLURM_CPUS_PER_TASK" ]; then
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
fi
# set OMP_NUM_THREADS to 1 if not set
if [ -z "$OMP_NUM_THREADS" ]; then
export OMP_NUM_THREADS=1
fi
# set OMP_STACKSIZE to 512M if not set
if [ -z "$OMP_STACKSIZE" ]; then
export OMP_STACKSIZE=512m
fi
exec "$@"
''
exec "$@"
'';
in wrapper // { passthru = wrapper.passthru // { inherit mpi; }; }