Commit f1119e6b authored by Phillip Seeber's avatar Phillip Seeber
Browse files

nwchem: add scalapack support

parent fd85e03c

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

+5 −0
Original line number Diff line number Diff line
@@ -12,6 +12,7 @@ 
  mpi,

  blas,

  lapack,

  scalapack,

  python3,

  tcsh,

  automake,
@@ -81,6 +82,7 @@ stdenv.mkDerivation rec { 
    openssh

    blas

    lapack

    scalapack

    python3

  ];

  propagatedBuildInputs = [ mpi ];
@@ -139,6 +141,9 @@ 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"



    # extra TCE related options

    export MRCC_METHODS="y"