6dba41fbcb
Use the attribute mpi to provide a system wide default MPI
implementation. The default is openmpi (as before).
This now allows for overriding the MPI implentation by using
the overlay mechanism. Build all packages with mpich instead
of the default openmpi can now be achived like this:
self: super:
{
mpi = super.mpich;
}
All derivations that have been using "mpi ? null" to provide optional
building with MPI have been change in the following way to allow for
optional builds with MPI:
{ ...
, mpi
, useMpi ? false
}
68 lines
2.2 KiB
Nix
68 lines
2.2 KiB
Nix
{ lib, stdenv, fetchFromGitHub
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, libpng, gzip, fftw, blas, lapack
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, withMPI ? false
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, mpi
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}:
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let packages = [
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"asphere" "body" "class2" "colloid" "compress" "coreshell"
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"dipole" "granular" "kspace" "manybody" "mc" "misc" "molecule"
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"opt" "peri" "qeq" "replica" "rigid" "shock" "snap" "srd" "user-reaxc"
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];
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lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64";
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in
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stdenv.mkDerivation rec {
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# LAMMPS has weird versioning converted to ISO 8601 format
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version = "stable_22Aug2018";
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pname = "lammps";
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src = fetchFromGitHub {
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owner = "lammps";
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repo = "lammps";
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rev = version;
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sha256 = "1dlifm9wm1jcw2zwal3fnzzl41ng08c7v48w6hx2mz84zljg1nsj";
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};
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passthru = {
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inherit mpi;
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inherit packages;
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};
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buildInputs = [ fftw libpng blas lapack gzip ]
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++ (lib.optionals withMPI [ mpi ]);
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configurePhase = ''
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cd src
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for pack in ${lib.concatStringsSep " " packages}; do make "yes-$pack" SHELL=$SHELL; done
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'';
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# Must do manual build due to LAMMPS requiring a seperate build for
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# the libraries and executable. Also non-typical make script
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buildPhase = ''
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make mode=exe ${if withMPI then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
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make mode=shlib ${if withMPI then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
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'';
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installPhase = ''
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mkdir -p $out/bin $out/include $out/lib
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cp -v lmp_* $out/bin/
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cp -v *.h $out/include/
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cp -v liblammps* $out/lib/
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'';
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meta = with lib; {
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description = "Classical Molecular Dynamics simulation code";
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longDescription = ''
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LAMMPS is a classical molecular dynamics simulation code designed to
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run efficiently on parallel computers. It was developed at Sandia
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National Laboratories, a US Department of Energy facility, with
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funding from the DOE. It is an open-source code, distributed freely
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under the terms of the GNU Public License (GPL).
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'';
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homepage = "http://lammps.sandia.gov";
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license = licenses.gpl2;
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platforms = platforms.linux;
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maintainers = [ maintainers.costrouc ];
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};
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}
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