63746cac08
This PR refactor CUDA setup hooks, and in particular autoAddOpenGLRunpath and autoAddCudaCompatRunpathHook, that were using a lot of code in common (in fact, I introduced the latter by copy pasting most of the bash script of the former). This is not satisfying for maintenance, as a recent patch showed, because we need to duplicate changes to both hooks. This commit abstract the common part in a single shell script that applies a generic patch action to every elf file in the output. For autoAddOpenGLRunpath the action is just addOpenGLRunpath (now addDriverRunpath), and is few line function for autoAddCudaCompatRunpathHook. Doing so, we also takes the occasion to use the newer addDriverRunpath instead of the previous addOpenGLRunpath, and rename the CUDA hook to reflect that as well. Co-Authored-By: Connor Baker <connor.baker@tweag.io>
122 lines
3.4 KiB
Nix
122 lines
3.4 KiB
Nix
{ lib
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, stdenv
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, fetchFromGitHub
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, libpng
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, gzip
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, fftw
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, blas
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, lapack
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, cmake
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, cudaPackages
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, pkg-config
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# Available list of packages can be found near here:
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#
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# - https://github.com/lammps/lammps/blob/develop/cmake/CMakeLists.txt#L222
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# - https://docs.lammps.org/Build_extras.html
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, packages ? {
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ASPHERE = true;
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BODY = true;
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CLASS2 = true;
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COLLOID = true;
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COMPRESS = true;
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CORESHELL = true;
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DIPOLE = true;
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GRANULAR = true;
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KSPACE = true;
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MANYBODY = true;
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MC = true;
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MISC = true;
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MOLECULE = true;
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OPT = true;
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PERI = true;
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QEQ = true;
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REPLICA = true;
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RIGID = true;
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SHOCK = true;
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ML-SNAP = true;
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SRD = true;
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REAXFF = true;
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}
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# Extra cmakeFlags to add as "-D${attr}=${value}"
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, extraCmakeFlags ? {}
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# Extra `buildInputs` - meant for packages that require more inputs
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, extraBuildInputs ? []
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}:
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stdenv.mkDerivation (finalAttrs: {
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# LAMMPS has weird versioning convention. Updates should go smoothly with:
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# nix-update --commit lammps --version-regex 'stable_(.*)'
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version = "2Aug2023_update3";
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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 = "stable_${finalAttrs.version}";
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hash = "sha256-jx0hkiYxQlnE2sa4WTvluEgphF//sNbK91VGAQJMwjw=";
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};
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preConfigure = ''
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cd cmake
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'';
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nativeBuildInputs = [
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cmake
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pkg-config
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# Although not always needed, it is needed if cmakeFlags include
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# GPU_API=cuda, and it doesn't users that don't enable the GPU package.
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cudaPackages.autoAddDriverRunpath
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];
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passthru = {
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# Remove these at some point - perhaps after release 23.11. See discussion at:
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# https://github.com/NixOS/nixpkgs/pull/238771#discussion_r1235459961
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mpi = throw "`lammps-mpi.passthru.mpi` was removed in favor of `extraBuildInputs`";
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inherit packages;
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inherit extraCmakeFlags;
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inherit extraBuildInputs;
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};
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cmakeFlags = [
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]
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++ (builtins.map (p: "-DPKG_${p}=ON") (builtins.attrNames (lib.filterAttrs (n: v: v) packages)))
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++ (lib.mapAttrsToList (n: v: "-D${n}=${v}") extraCmakeFlags)
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;
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buildInputs = [
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fftw
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libpng
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blas
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lapack
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gzip
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] ++ extraBuildInputs
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;
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postInstall = ''
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# For backwards compatibility
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ln -s $out/bin/lmp $out/bin/lmp_serial
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# Install vim and neovim plugin
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install -Dm644 ../../tools/vim/lammps.vim $out/share/vim-plugins/lammps/syntax/lammps.vim
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install -Dm644 ../../tools/vim/filetype.vim $out/share/vim-plugins/lammps/ftdetect/lammps.vim
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mkdir -p $out/share/nvim
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ln -s $out/share/vim-plugins/lammps $out/share/nvim/site
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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 = "https://www.lammps.org";
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license = licenses.gpl2Only;
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platforms = platforms.linux;
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# compiling lammps with 64 bit support blas and lapack might cause runtime
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# segfaults. In anycase both blas and lapack should have the same #bits
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# support.
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broken = (blas.isILP64 && lapack.isILP64);
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maintainers = [ maintainers.costrouc maintainers.doronbehar ];
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mainProgram = "lmp";
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};
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})
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