Commit 09b52c63 authored by Phillip Seeber's avatar Phillip Seeber
Browse files

cp2k: enable plumed plugin 


cp2k: enable plumed plugin


cp2k: use mpicxx to figure out link lines
parent c20b4b62

pkgs/applications/science/chemistry/cp2k/default.nix

+9 −3
Original line number Diff line number Diff line 
{ lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack

, fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper

, libxsmm, spglib, which, pkg-config

, libxsmm, spglib, which, pkg-config, plumed, zlib

, enableElpa ? false

, elpa

} :
@@ -34,6 +34,8 @@ in stdenv.mkDerivation rec { 
    scalapack

    blas

    lapack

    plumed

    zlib

  ] ++ lib.optional enableElpa elpa;



  propagatedBuildInputs = [ mpi ];
@@ -64,7 +66,8 @@ in stdenv.mkDerivation rec { 
    AR         = ar -r

    DFLAGS     = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \

                 -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \

                 -D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"}

                 -D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \

                 -D__PLUMED2

    CFLAGS    = -fopenmp

    FCFLAGS    = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \

                 -ftree-vectorize -funroll-loops -msse2 \
@@ -77,8 +80,11 @@ in stdenv.mkDerivation rec { 
                 -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \

                 -lint2 -lstdc++ -lvori \

                 -lgomp -lpthread -lm \

                 -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"}

                 -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \

                 -lz -ldl -lstdc++ ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \

                 -lplumed

    LDFLAGS    = \$(FCFLAGS) \$(LIBS)

    include ${plumed}/lib/plumed/src/lib/Plumed.inc

    EOF

  '';