110 lines
2.8 KiB
Nix
110 lines
2.8 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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, 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 rec {
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# LAMMPS has weird versioning converted to ISO 8601 format
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version = "23Jun2022_update4";
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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_${version}";
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hash = "sha256-zGztc+iUFNIa0KKtfpAhwitInvMmXeTHp1XsOLibfzM=";
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};
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preConfigure = ''
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cd cmake
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'';
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nativeBuildInputs = [
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cmake
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pkg-config
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];
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passthru = {
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# Remove these at some point - perhaps after release 23.11. See discussion at:
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# https://github.com/NixOS/nixpkgs/pull/238771#discussion_r1235459961
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mpi = throw "`lammps-mpi.passthru.mpi` was removed in favor of `extraBuildInputs`";
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inherit packages;
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inherit extraCmakeFlags;
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inherit extraBuildInputs;
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};
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cmakeFlags = [
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]
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++ (builtins.map (p: "-DPKG_${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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# For backwards compatibility
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postInstall = ''
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ln -s $out/bin/lmp $out/bin/lmp_serial
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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://lammps.sandia.gov";
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license = licenses.gpl2Plus;
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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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};
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}
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