mirror of
https://github.com/NixOS/nixpkgs.git
synced 2026-10-03 21:40:12 +00:00
143 lines
3.4 KiB
Nix
143 lines
3.4 KiB
Nix
{
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lib,
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stdenv,
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fetchFromGitHub,
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# nativeBuildInputs
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pkg-config,
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cmake,
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python3,
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# buildInputs
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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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# 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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PYTHON = 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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extraNativeBuildInputs ? [ ],
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# passthru
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nix-update-script,
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}:
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stdenv.mkDerivation (finalAttrs: {
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version = "22Jul2025_update5";
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pname = "lammps";
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__structuredAttrs = true;
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strictDeps = true;
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src = fetchFromGitHub {
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owner = "lammps";
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repo = "lammps";
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tag = "stable_${finalAttrs.version}";
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hash = "sha256-kI4CubDgXwnDDeXNan88RzG+iGMJMnsqfpfhWtJFhAI=";
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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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]
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++ extraNativeBuildInputs
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++ lib.optionals packages.PYTHON [
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python3
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];
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passthru = {
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inherit packages;
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inherit extraCmakeFlags;
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inherit extraBuildInputs;
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inherit extraNativeBuildInputs;
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updateScript = nix-update-script {
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extraArgs = [
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"--version-regex"
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"stable_(.*)"
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];
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};
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};
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cmakeFlags = [
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(lib.cmakeBool "BUILD_SHARED_LIBS" true)
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]
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++ (lib.mapAttrsToList (n: v: lib.cmakeBool "PKG_${n}" v) packages)
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++ (lib.mapAttrsToList (n: v: "-D${n}=${v}") extraCmakeFlags);
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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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]
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++ lib.optionals packages.PYTHON [ python3 ]
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++ extraBuildInputs;
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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 = {
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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 = lib.licenses.gpl2Only;
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platforms = lib.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 = with lib.maintainers; [
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costrouc
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doronbehar
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];
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mainProgram = "lmp";
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};
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})
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