Commit 8b661bb8 authored by emaryn's avatar emaryn
Browse files

siesta: 4.1.5 -> 5.2.2

parent 5dab1e63

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

+29 −26
Original line number Diff line number Diff line
@@ -8,48 +8,56 @@ 
  useMpi ? false,

  mpi,

  fetchFromGitLab,

  cmake,

  pkg-config,

  readline,

  ninja,

  elpa,

}:



stdenv.mkDerivation rec {

  version = "4.1.5";

stdenv.mkDerivation (finalAttrs: {

  pname = "siesta";

  version = "5.2.2";



  src = fetchFromGitLab {

    owner = "siesta-project";

    repo = "siesta";

    rev = "v${version}";

    sha256 = "0lz8rfl5xwdj17zn7a30ipi7cgjwqki21a7wg9rdg7iwx27bpnmg";

    tag = finalAttrs.version;

    hash = "sha256-pud8RlJAT+0TwyPRsbf5D/8FfLjZvPYPf84Xb7UH6os=";

    fetchSubmodules = true;

  };



  postPatch = ''

    substituteInPlace Src/siesta_init.F --replace '/bin/rm' 'rm'

  '';



  passthru = {

    inherit mpi;

  };



  nativeBuildInputs = [ gfortran ];

  nativeBuildInputs = [

    ninja

    gfortran

    cmake

    pkg-config

  ];



  buildInputs =

    [

      blas

      lapack

      readline

      elpa

    ]

    ++ lib.optionals useMpi [

      mpi

      scalapack

    ];



  enableParallelBuilding = false; # Started making trouble with gcc-11

  NIX_LDFLAGS = "-lm";



  # Must do manually because siesta does not do the regular

  # ./configure; make; make install

  configurePhase = ''

    cd Obj

    sh ../Src/obj_setup.sh

    cp gfortran.make arch.make

  '';

  cmakeFlags = [

    "-DCMAKE_INSTALL_INCLUDEDIR=include"

    "-DCMAKE_INSTALL_LIBDIR=lib"

  ];



  enableParallelBuilding = false; # Started making trouble with gcc-11



  preBuild =

    ''
@@ -76,12 +84,7 @@ stdenv.mkDerivation rec { 
        ''

    );



  installPhase = ''

    mkdir -p $out/bin

    cp -a siesta $out/bin

  '';



  meta = with lib; {

  meta = {

    description = "First-principles materials simulation code using DFT";

    mainProgram = "siesta";

    longDescription = ''
@@ -98,8 +101,8 @@ stdenv.mkDerivation rec { 
      and all-electron methods.

    '';

    homepage = "https://siesta-project.org/siesta/";

    license = licenses.gpl2;

    license = lib.licenses.gpl2;

    platforms = [ "x86_64-linux" ];

    maintainers = [ maintainers.costrouc ];

    maintainers = [ lib.maintainers.costrouc ];

  };

}
 
})