Unverified Commit 460a41c7 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

nwchem: fix build with scalapack (#462539)

parents cfff9aaf 65f0e5df

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

+2 −1
Original line number Diff line number Diff line
@@ -23,6 +23,7 @@ 
}:



assert blas.isILP64 == lapack.isILP64;

assert blas.isILP64 == scalapack.isILP64;



let

  versionGA = "5.8.2"; # Fixed by nwchem
@@ -138,7 +139,7 @@ stdenv.mkDerivation rec { 
    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 SCALAPACK_SIZE=${if scalapack.isILP64 then "8" else "4"}



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

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

pkgs/top-level/all-packages.nix

+6 −0
Original line number Diff line number Diff line
@@ -13388,6 +13388,7 @@ with pkgs; 
  nwchem = callPackage ../applications/science/chemistry/nwchem {

    blas = blas-ilp64;

    lapack = lapack-ilp64;

    scalapack = scalapack-ilp64;

  };



  autodock-vina = callPackage ../applications/science/chemistry/autodock-vina { };
@@ -13494,6 +13495,11 @@ with pkgs; 


  p4est-dbg = p4est.override { debug = true; };



  scalapack-ilp64 = scalapack.override {

    blas = blas-ilp64;

    lapack = lapack-ilp64;

  };



  suitesparse_5_3 = callPackage ../development/libraries/science/math/suitesparse {

    inherit (llvmPackages) openmp;

  };