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localPackages.vasp: fix

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陈浩南 2024-03-23 21:29:58 +08:00
parent 234f9116f5
commit 2331cdc8d3
2 changed files with 51 additions and 57 deletions
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56
local/pkgs/vasp/intel/default.nix
View File

@ -1,7 +1,7 @@
{
buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, writeTextDir,
config, oneapiArch ? config.oneapiArch or "SSE3", additionalCommands ? "",
oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, coreutils, slurm, zlib
oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, slurm, zlib
}:
let
sources = import ../source.nix { inherit requireFile; };
@ -48,7 +48,7 @@ let
dontFixup = true;
requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
};
startScript = version: writeScript "vasp-intel-${version}"
startScript = { version, variant }: writeScript "vasp-intel-${version}"
''
. ${lmod}/share/lmod/lmod/init/bash
module use ${oneapi}/share/intel/modulefiles
@ -65,8 +65,8 @@ let
fi
export OMP_NUM_THREADS
# if I_MPI_PIN_PROCESSOR_LIST is not set and SLURM_JOB_ID is not set, set it to allcores
if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ] && [ -z "''${SLURM_JOB_ID-}" ]; then
# if I_MPI_PIN_PROCESSOR_LIST is not set, set it to allcores
if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ]; then
I_MPI_PIN_PROCESSOR_LIST=allcores
fi
export I_MPI_PIN_PROCESSOR_LIST
@ -84,33 +84,29 @@ let
${additionalCommands}
# guess command we want to run
variant=$(${coreutils}/bin/basename $0 | ${coreutils}/bin/cut -d- -f4)
if [ -z "$variant" ]; then
variant=std
fi
if [ "$variant" = "env" ]; then
exec "$@"
else if [ -n "''${SLURM_JOB_ID-}" ]; then
# srun should be in PATH
exec srun --mpi=pmi2 ${vasp version}/bin/vasp-$variant
else
exec mpirun -n 1 ${vasp version}/bin/vasp-$variant
fi
exec "$@"
${
if variant == "env" then ''exec "$@"''
else
''
if [ -n "''${SLURM_JOB_ID-}" ]; then
# srun should be in PATH
exec srun --mpi=pmi2 ${vasp version}/bin/vasp-${variant}
else
exec mpirun -n 1 ${vasp version}/bin/vasp-${variant}
fi
''
}
'';
runEnv = version: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
runEnv = { version, variant }: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
{
name = "vasp-intel-${shortVersion}";
name = "vasp-intel-${shortVersion}${if variant == "" then "" else "-${variant}"}";
targetPkgs = _: [ zlib (vasp version) (writeTextDir "etc/release" "") gccFull ];
runScript = startScript version;
extraInstallCommands =
''
pushd $out/bin
for i in std gam ncl env; do ln -s vasp-intel-${shortVersion} vasp-intel-${shortVersion}-$i; done
popd
'';
runScript = startScript { inherit version; variant = if variant == "" then "std" else variant; };
};
in builtins.mapAttrs (version: _: runEnv version) sources
in builtins.mapAttrs
(version: _: symlinkJoin
{
name = "vasp-intel-${version}";
paths = builtins.map (variant: runEnv { inherit version variant; }) [ "" "env" "std" "gam" "ncl" ];
})
sources

52
local/pkgs/vasp/nvidia/default.nix
View File

@ -1,7 +1,7 @@
{
buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px", additionalCommands ? "",
nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, coreutils, zlib
nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90, zlib
}:
let
sources = import ../source.nix { inherit requireFile; };
@ -51,7 +51,7 @@ let
dontFixup = true;
requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
};
startScript = version: writeScript "vasp-nvidia-${version}"
startScript = { version, variant }: writeScript "vasp-nvidia-${version}"
''
. ${lmod}/share/lmod/lmod/init/bash
module use ${nvhpc}/share/nvhpc/modulefiles
@ -69,31 +69,29 @@ let
${additionalCommands}
variant=$(${coreutils}/bin/basename $0 | ${coreutils}/bin/cut -d- -f4)
if [ -z "$variant" ]; then
variant=std
fi
if [ "$variant" = "env" ]; then
exec "$@"
else if [ -n "''${SLURM_JOB_ID-}" ]; then
# srun should be in PATH
exec mpirun ${vasp version}/bin/vasp-$variant
else
exec mpirun -np 1 ${vasp version}/bin/vasp-$variant
fi
exec "$@"
${
if variant == "env" then ''exec "$@"''
else
''
if [ -n "''${SLURM_JOB_ID-}" ]; then
# srun should be in PATH
exec mpirun ${vasp version}/bin/vasp-${variant}
else
exec mpirun -np 1 ${vasp version}/bin/vasp-${variant}
fi
''
}
'';
runEnv = version: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
runEnv = { version, variant }: let shortVersion = builtins.replaceStrings ["."] [""] version; in buildFHSEnv
{
name = "vasp-nvidia-${shortVersion}";
name = "vasp-nvidia-${shortVersion}${if variant == "" then "" else "-${variant}"}";
targetPkgs = _: [ zlib (vasp version) ];
runScript = startScript version;
extraInstallCommands =
''
pushd $out/bin
for i in std gam ncl env; do ln -s vasp-intel-${shortVersion} vasp-intel-${shortVersion}-$i; done
popd
'';
runScript = startScript { inherit version; variant = if variant == "" then "std" else variant; };
};
in builtins.mapAttrs (version: _: runEnv version) sources
in builtins.mapAttrs
(version: _: symlinkJoin
{
name = "vasp-nvidia-${version}";
paths = builtins.map (variant: runEnv { inherit version variant; }) [ "" "env" "std" "gam" "ncl" ];
})
sources