Commit e918dff0 authored by Phillip Seeber's avatar Phillip Seeber
Browse files

nwchem: use prebuilt libxc

parent f1119e6b

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

+6 −7
Original line number Diff line number Diff line
@@ -13,6 +13,7 @@ 
  blas,

  lapack,

  scalapack,

  libxc,

  python3,

  tcsh,

  automake,
@@ -38,12 +39,6 @@ let 
    hash = "sha256-2Xz5dY9hqoH9hUJUSPv0pujOB8EukjZzmDGjrzKID1k=";

  };



  versionLibxc = "6.1.0";

  libxcSrc = fetchurl {

    url = "https://gitlab.com/libxc/libxc/-/archive/${versionLibxc}/libxc-${versionLibxc}.tar.gz";

    hash = "sha256-9ZN0X6R+v7ndxGeqr9wvoSdfDXJQxpLOl2E4mpDdjq8=";

  };



  plumedSrc = fetchFromGitHub {

    owner = "edoapra";

    repo = "plumed2";
@@ -83,6 +78,7 @@ stdenv.mkDerivation rec { 
    blas

    lapack

    scalapack

    libxc

    python3

  ];

  propagatedBuildInputs = [ mpi ];
@@ -99,7 +95,6 @@ stdenv.mkDerivation rec { 


    # Provide tarball in expected location

    ln -s ${dftd3Src} source/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz

    ln -s ${libxcSrc} source/src/libext/libxc/libxc-${versionLibxc}.tar.gz

  '';



  postPatch = ''
@@ -145,6 +140,10 @@ stdenv.mkDerivation rec { 
    export SCALAPACK="-L${scalapack}/lib -lscalapack"

    export SCALAPACK_SIZE="4"



    export LIBXC_INCLUDE="${lib.getDev libxc}/include"

    export LIBXC_MODDIR="${lib.getDev libxc}/include"

    export LIBXC_LIB="${lib.getLib libxc}/lib"



    # extra TCE related options

    export MRCC_METHODS="y"

    export EACCSD="y"