dev/nixpkgs
1
0
Fork 0
Code Issues Pull Requests Actions 2 Packages Projects Releases Wiki Activity

gromacs: bool switches for MPI and CUDA

Browse Source
This commit is contained in:
Phillip Seeber 2021-10-28 14:52:30 +02:00
parent 19e71dfa87
commit e4d824f4e3
2 changed files with 13 additions and 19 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
pkgs/applications/science/molecular-dynamics/gromacs/default.nix
View File

@ -1,7 +1,7 @@
{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack,
{ lib, stdenv, fetchurl, cmake, hwloc, fftw, perl, blas, lapack, mpi, cudatoolkit,
singlePrec ? true,
mpi ? null,
cudatoolkit ? null,
enableMpi ? false,
enableCuda ? false,
cpuAcceleration ? null
}:
@ -34,12 +34,12 @@ in stdenv.mkDerivation rec {
hwloc
blas
lapack
] ++ lib.lists.optional (mpi != null) mpi
++ lib.lists.optional (cudatoolkit != null) cudatoolkit
] ++ lib.lists.optional enableMpi mpi
++ lib.lists.optional enableCuda cudatoolkit
;
propagatedBuildInputs = lib.lists.optional (mpi != null) mpi;
propagatedUserEnvPkgs = lib.lists.optional (mpi != null) mpi;
propagatedBuildInputs = lib.lists.optional enableMpi mpi;
propagatedUserEnvPkgs = lib.lists.optional enableMpi mpi;
cmakeFlags = [
"-DGMX_SIMD:STRING=${SIMD cpuAcceleration}"
@ -53,7 +53,7 @@ in stdenv.mkDerivation rec {
"-DGMX_DEFAULT_SUFFIX=OFF"
]
) ++ (
if (mpi != null)
if enableMpi
then [
"-DGMX_MPI:BOOL=TRUE"
"-DGMX_THREAD_MPI:BOOL=FALSE"
@ -61,7 +61,7 @@ in stdenv.mkDerivation rec {
else [
"-DGMX_MPI:BOOL=FALSE"
]
) ++ lib.lists.optional (cudatoolkit != null) "-DGMX_GPU=CUDA";
) ++ lib.lists.optional enableCuda "-DGMX_GPU=CUDA";
meta = with lib; {
homepage = "http://www.gromacs.org";

14
pkgs/top-level/all-packages.nix
View File

@ -31197,37 +31197,31 @@ with pkgs;
gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {
singlePrec = true;
mpi = null;
fftw = fftwSinglePrec;
cudatoolkit = null;
};
gromacsMpi = lowPrio (gromacs.override {
singlePrec = true;
mpi = mpi;
enableMpi = true;
fftw = fftwSinglePrec;
cudatoolkit = null;
});
gromacsDouble = lowPrio (gromacs.override {
singlePrec = false;
mpi = null;
fftw = fftw;
cudatoolkit = null;
});
gromacsDoubleMpi = lowPrio (gromacs.override {
singlePrec = false;
mpi = mpi;
enableMpi = true;
fftw = fftw;
cudatoolkit = null;
});
gromacsCudaMpi = lowPrio (gromacs.override {
singlePrec = true;
mpi = mpi;
enableMpi = true;
enableCuda = true;
fftw = fftwSinglePrec;
cudatoolkit = cudatoolkit;
});
zegrapher = libsForQt5.callPackage ../applications/science/math/zegrapher { };