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|
{ lib
, stdenv
, fetchFromGitHub
, libpng
, gzip
, fftw
, blas
, lapack
, cmake
, cudaPackages
, pkg-config
# Available list of packages can be found near here:
#
# - https://github.com/lammps/lammps/blob/develop/cmake/CMakeLists.txt#L222
# - https://docs.lammps.org/Build_extras.html
, packages ? {
ASPHERE = true;
BODY = true;
CLASS2 = true;
COLLOID = true;
COMPRESS = true;
CORESHELL = true;
DIPOLE = true;
GRANULAR = true;
KSPACE = true;
MANYBODY = true;
MC = true;
MISC = true;
MOLECULE = true;
OPT = true;
PERI = true;
QEQ = true;
REPLICA = true;
RIGID = true;
SHOCK = true;
ML-SNAP = true;
SRD = true;
REAXFF = true;
}
# Extra cmakeFlags to add as "-D${attr}=${value}"
, extraCmakeFlags ? {}
# Extra `buildInputs` - meant for packages that require more inputs
, extraBuildInputs ? []
}:
stdenv.mkDerivation (finalAttrs: {
# LAMMPS has weird versioning converted to ISO 8601 format
version = "2Aug2023";
pname = "lammps";
src = fetchFromGitHub {
owner = "lammps";
repo = "lammps";
rev = "stable_${finalAttrs.version}";
hash = "sha256-6T4YAa4iN3pJpODGPW+faR16xxyYYdkHLavtiPUbZ4o=";
};
preConfigure = ''
cd cmake
'';
nativeBuildInputs = [
cmake
pkg-config
# Although not always needed, it is needed if cmakeFlags include
# GPU_API=cuda, and it doesn't users that don't enable the GPU package.
cudaPackages.autoAddOpenGLRunpathHook
];
passthru = {
# Remove these at some point - perhaps after release 23.11. See discussion at:
# https://github.com/NixOS/nixpkgs/pull/238771#discussion_r1235459961
mpi = throw "`lammps-mpi.passthru.mpi` was removed in favor of `extraBuildInputs`";
inherit packages;
inherit extraCmakeFlags;
inherit extraBuildInputs;
};
cmakeFlags = [
]
++ (builtins.map (p: "-DPKG_${p}=ON") (builtins.attrNames (lib.filterAttrs (n: v: v) packages)))
++ (lib.mapAttrsToList (n: v: "-D${n}=${v}") extraCmakeFlags)
;
buildInputs = [
fftw
libpng
blas
lapack
gzip
] ++ extraBuildInputs
;
postInstall = ''
# For backwards compatibility
ln -s $out/bin/lmp $out/bin/lmp_serial
# Install vim and neovim plugin
install -Dm644 ../../tools/vim/lammps.vim $out/share/vim-plugins/lammps/syntax/lammps.vim
install -Dm644 ../../tools/vim/filetype.vim $out/share/vim-plugins/lammps/ftdetect/lammps.vim
mkdir -p $out/share/nvim
ln -s $out/share/vim-plugins/lammps $out/share/nvim/site
'';
meta = with lib; {
description = "Classical Molecular Dynamics simulation code";
longDescription = ''
LAMMPS is a classical molecular dynamics simulation code designed to
run efficiently on parallel computers. It was developed at Sandia
National Laboratories, a US Department of Energy facility, with
funding from the DOE. It is an open-source code, distributed freely
under the terms of the GNU Public License (GPL).
'';
homepage = "https://lammps.sandia.gov";
license = licenses.gpl2Plus;
platforms = platforms.linux;
# compiling lammps with 64 bit support blas and lapack might cause runtime
# segfaults. In anycase both blas and lapack should have the same #bits
# support.
broken = (blas.isILP64 && lapack.isILP64);
maintainers = [ maintainers.costrouc maintainers.doronbehar ];
mainProgram = "lmp";
};
})
|