forked from mirrors/nixpkgs
9745611ed6
Major changes and update to lammps build - using fetchFromGitHub to get source instead of lammps mirror - configurable lammps packages included and includes for compilation - cleaner build script - preserving the executable, shared library names, and include headers
75 lines
2.3 KiB
Nix
75 lines
2.3 KiB
Nix
{ lib
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, bash
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, stdenv
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, writeText
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, fetchFromGitHub
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, libpng
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, gzip
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, fftw
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, openblas
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, mpiSupport ? false, mpi ? null
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}:
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assert mpiSupport -> mpi != null;
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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 = "patch_2Aug2018";
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name = "lammps-${version}";
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lammps_packages = "asphere body class2 colloid compress coreshell dipole granular kspace manybody mc misc molecule opt peri qeq replica rigid shock snap srd user-reaxc";
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lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64";
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src = fetchFromGitHub {
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owner = "lammps";
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repo = "lammps";
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rev = "${version}";
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sha256 = "1ph9pr7s11wgmspmnhxa55bh1pq2cyl8iimfi62lbpbpl9pr1ilc";
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};
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passthru = {
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inherit mpi;
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};
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buildInputs = [ fftw libpng openblas gzip bash ]
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++ (stdenv.lib.optionals mpiSupport [ mpi ]);
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# Must do manual build due to LAMMPS requiring a seperate build for
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# the libraries and executable
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builder = writeText "builder.sh" ''
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source $stdenv/setup
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mkdir lammps
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cp -r $src/lib $src/src lammps
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chmod -R 755 lammps/src/
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cd lammps/src
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for pack in ${lammps_packages}; do make "yes-$pack" SHELL=$SHELL; done
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make mode=exe ${if mpiSupport then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
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make mode=shlib ${if mpiSupport then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
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mkdir -p $out/bin
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cp -v lmp_* $out/bin/
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mkdir -p $out/include
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cp -v *.h $out/include/
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mkdir -p $out/lib
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cp -v liblammps* $out/lib/
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'';
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meta = {
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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 = stdenv.lib.licenses.gpl2;
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platforms = stdenv.lib.platforms.linux;
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maintainers = with lib.maintainers; [ costrouc ];
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};
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}
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