122 lines
3.4 KiB
Nix
122 lines
3.4 KiB
Nix
{ lib
|
|
, stdenv
|
|
, fetchFromGitHub
|
|
, libpng
|
|
, gzip
|
|
, fftw
|
|
, blas
|
|
, lapack
|
|
, cmake
|
|
, autoAddDriverRunpath
|
|
, 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 convention. Updates should go smoothly with:
|
|
# nix-update --commit lammps --version-regex 'stable_(.*)'
|
|
version = "2Aug2023_update3";
|
|
pname = "lammps";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "lammps";
|
|
repo = "lammps";
|
|
rev = "stable_${finalAttrs.version}";
|
|
hash = "sha256-jx0hkiYxQlnE2sa4WTvluEgphF//sNbK91VGAQJMwjw=";
|
|
};
|
|
preConfigure = ''
|
|
cd cmake
|
|
'';
|
|
nativeBuildInputs = [
|
|
cmake
|
|
pkg-config
|
|
# Although not always needed, it is needed if cmakeFlags include
|
|
# GPU_API=cuda, and it doesn't users that don't enable the GPU package.
|
|
autoAddDriverRunpath
|
|
];
|
|
|
|
passthru = {
|
|
# Remove these at some point - perhaps after release 23.11. See discussion at:
|
|
# https://github.com/NixOS/nixpkgs/pull/238771#discussion_r1235459961
|
|
mpi = throw "`lammps-mpi.passthru.mpi` was removed in favor of `extraBuildInputs`";
|
|
inherit packages;
|
|
inherit extraCmakeFlags;
|
|
inherit extraBuildInputs;
|
|
};
|
|
cmakeFlags = [
|
|
]
|
|
++ (builtins.map (p: "-DPKG_${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://www.lammps.org";
|
|
license = licenses.gpl2Only;
|
|
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";
|
|
};
|
|
})
|