Unverified Commit bb820fba authored by OTABI Tomoya's avatar OTABI Tomoya Committed by GitHub
Browse files

apbs: init at 3.4.1 (#230644) 



* apbs: init at 3.4.1

* Update pkgs/applications/science/chemistry/apbs/default.nix

---------

Co-authored-by: default avatarSandro <sandro.jaeckel@gmail.com>
parent 1576f78e

pkgs/applications/science/chemistry/apbs/default.nix

0 → 100644
+101 −0
Original line number Diff line number Diff line 
{ lib

, stdenv

, fetchFromGitHub

, cmake

, blas

, superlu

, suitesparse

, python3

, libintl

, libiconv

}:

let

  # this is a fork version of fetk (http://www.fetk.org/)

  # which is maintained by apbs team

  fetk = stdenv.mkDerivation (finalAttrs: {

    pname = "fetk";

    version = "1.9.3";



    src = fetchFromGitHub {

      owner = "Electrostatics";

      repo = "fetk";

      rev = "refs/tags/${finalAttrs.version}";

      hash = "sha256-uFA1JRR05cNcUGaJj9IyGNONB2hU9IOBPzOj/HucNH4=";

    };



    nativeBuildInputs = [

      cmake

    ];



    cmakeFlags = [

      "-DBLAS_LIBRARIES=${blas}/lib"

      "-DBLA_STATIC=OFF"

      "-DBUILD_SUPERLU=OFF"

    ];



    buildInputs = [

      blas

      superlu

      suitesparse

    ];



    meta = with lib; {

      description = "Fork of the Finite Element ToolKit from fetk.org";

      homepage = "https://github.com/Electrostatics/FETK";

      changelog = "https://github.com/Electrostatics/FETK/releases/tag/${finalAttrs.version}";

      license = licenses.lgpl21Plus;

      maintainers = with maintainers; [ natsukium ];

      platforms = platforms.unix;

    };

  });

in

stdenv.mkDerivation (finalAttrs: {

  pname = "apbs";

  version = "3.4.1";



  src = fetchFromGitHub {

    owner = "Electrostatics";

    repo = "apbs";

    rev = "refs/tags/v${finalAttrs.version}";

    hash = "sha256-2DnHU9hMDl4OJBaTtcRiB+6R7gAeFcuOUy7aI63A3gQ=";

  };



  postPatch = ''

    # ImportFETK.cmake downloads source and builds fetk

    substituteInPlace CMakeLists.txt \

      --replace "include(ImportFETK)" "" \

      --replace 'import_fetk(''${FETK_VERSION})' ""

  '';



  nativeBuildInputs = [

    cmake

  ];



  buildInputs = [

    fetk

    suitesparse

    blas

    python3

  ] ++ lib.optionals stdenv.isDarwin [

    libintl

    libiconv

  ];



  cmakeFlags = [

    "-DPYTHON_VERSION=${python3.version}"

    "-DAPBS_LIBS=mc;maloc"

    "-DCMAKE_MODULE_PATH=${fetk}/share/fetk/cmake;"

    "-DENABLE_TESTS=1"

  ];



  doCheck = true;



  meta = with lib; {

    description = "Software for biomolecular electrostatics and solvation calculations";

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

    changelog = "https://github.com/Electrostatics/apbs/releases/tag/v${finalAttrs.version}";

    license = licenses.bsd3;

    maintainers = with maintainers; [ natsukium ];

    platforms = platforms.unix;

  };

})

pkgs/top-level/all-packages.nix

+2 −0
Original line number Diff line number Diff line
@@ -37396,6 +37396,8 @@ with pkgs; 














  ### SCIENCE/CHEMISTY



























  apbs = callPackage ../applications/science/chemistry/apbs { };



























  avogadro = callPackage ../applications/science/chemistry/avogadro {















    openbabel = openbabel2;















    eigen = eigen2;