Unverified Commit 0a409236 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

nwchem: use system versions of libxc and scalapack (#460967)

parents 06f05ea2 e918dff0

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

+11 −7
Original line number Diff line number Diff line
@@ -12,6 +12,8 @@ 
  mpi,

  blas,

  lapack,

  scalapack,

  libxc,

  python3,

  tcsh,

  automake,
@@ -37,12 +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";
@@ -81,6 +77,8 @@ stdenv.mkDerivation rec { 
    openssh

    blas

    lapack

    scalapack

    libxc

    python3

  ];

  propagatedBuildInputs = [ mpi ];
@@ -97,7 +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 = ''
@@ -139,6 +136,13 @@ stdenv.mkDerivation rec { 
    export BLASOPT="-L${blas}/lib -lblas"

    export LAPACK_LIB="-L${lapack}/lib -llapack"

    export BLAS_SIZE=${if blas.isILP64 then "8" else "4"}

    export USE_SCALAPACK="y"

    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"