Unverified Commit 4fb57d33 authored by Doron Behar's avatar Doron Behar Committed by GitHub
Browse files

Merge pull request #335598 from doronbehar/pkg/lammps 

python31{2,1}Packages.lammps: init at 2Aug2023_update3
parents 7c125753 c5bc9942

pkgs/applications/science/molecular-dynamics/lammps/default.nix

+9 −5
Original line number Diff line number Diff line
@@ -75,8 +75,9 @@ stdenv.mkDerivation (finalAttrs: { 
    inherit extraBuildInputs;

  };

  cmakeFlags = [

    (lib.cmakeBool "BUILD_SHARED_LIBS" true)

  ]

  ++ (builtins.map (p: "-DPKG_${p}=ON") (builtins.attrNames (lib.filterAttrs (n: v: v) packages)))

  ++ (lib.mapAttrsToList (n: v: lib.cmakeBool "PKG_${n}" v) packages)

  ++ (lib.mapAttrsToList (n: v: "-D${n}=${v}") extraCmakeFlags)

  ;
@@ -99,7 +100,7 @@ stdenv.mkDerivation (finalAttrs: { 
    ln -s $out/share/vim-plugins/lammps $out/share/nvim/site

  '';



  meta = with lib; {

  meta = {

    description = "Classical Molecular Dynamics simulation code";

    longDescription = ''

      LAMMPS is a classical molecular dynamics simulation code designed to
@@ -109,13 +110,16 @@ stdenv.mkDerivation (finalAttrs: { 
      under the terms of the GNU Public License (GPL).

      '';

    homepage = "https://www.lammps.org";

    license = licenses.gpl2Only;

    platforms = platforms.linux;

    license = lib.licenses.gpl2Only;

    platforms = lib.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 ];

    maintainers = with lib.maintainers; [

      costrouc

      doronbehar

    ];

    mainProgram = "lmp";

  };

})

pkgs/development/python-modules/lammps/default.nix

0 → 100644
+46 −0
Original line number Diff line number Diff line 
{

  lib,

  lammps,

  stdenv,

  buildPythonPackage,

}:



let

  LAMMPS_SHARED_LIB = "${lib.getLib lammps}/lib/liblammps${stdenv.hostPlatform.extensions.library}";

in

buildPythonPackage {

  inherit (lammps) pname version src;



  env = {

    inherit LAMMPS_SHARED_LIB;

  };

  preConfigure = ''

    cd python

    # Upstream assumes that the shared library is located in the same directory

    # as the core.py file. We want to separate the shared library (built by

    # cmake) and the Python library, so we perform this substitution:

    substituteInPlace lammps/core.py \

      --replace-fail \

        "from inspect import getsourcefile" \

        "getsourcefile = lambda f: \"${LAMMPS_SHARED_LIB}\""

  '';



  pythonImportsCheck = [

    "lammps"

    "lammps.pylammps"

  ];



  # We could potentially run other examples, but some of them are so old that

  # they don't run with nowadays' LAMMPS. This one is simple enough and recent

  # enough and it works.

  checkPhase = ''

    python examples/mc.py examples/in.mc

  '';



  meta = {

    description = "Python Bindings for LAMMPS";

    homepage = "https://docs.lammps.org/Python_head.html";

    inherit (lammps.meta) license;

    maintainers = with lib.maintainers; [ doronbehar ];

  };

}

pkgs/top-level/python-packages.nix

+4 −0
Original line number Diff line number Diff line
@@ -6744,6 +6744,10 @@ self: super: with self; { 














  lakeside = callPackage ../development/python-modules/lakeside { };



























  lammps = callPackage ../development/python-modules/lammps {













    inherit (pkgs) lammps;













  };



























  lancedb = callPackage ../development/python-modules/lancedb { };





























  langchain = callPackage ../development/python-modules/langchain { };