Commit e7b76920 authored by Markus Kowalewski's avatar Markus Kowalewski
Browse files

cp2k: add support for dftd4 dispersion corrections 

new feature in CP2K-4.2
parent 75d3833a

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

+11 −0
Original line number Diff line number Diff line
@@ -10,6 +10,10 @@ 
, libint

, libvori

, libxc

, dftd4

, mctc-lib

, mstore

, multicharge

, mpi

, gsl

, scalapack
@@ -80,6 +84,10 @@ stdenv.mkDerivation rec { 
    libint

    libvori

    libxc

    dftd4

    mctc-lib

    mstore

    multicharge

    libxsmm

    mpi

    spglib
@@ -154,6 +162,7 @@ stdenv.mkDerivation rec { 
                 -D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \

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

                 -D__PLUMED2 -D__HDF5 -D__GSL -D__SIRIUS -D__LIBVDWXC -D__SPFFT -D__SPLA \

                 -D__DFTD4 \

                 ${lib.strings.optionalString (gpuBackend == "cuda") "-D__OFFLOAD_CUDA -D__ACC -D__DBCSR_ACC -D__NO_OFFLOAD_PW"} \

                 ${lib.strings.optionalString (gpuBackend == "rocm") "-D__OFFLOAD_HIP -D__DBCSR_ACC -D__NO_OFFLOAD_PW"}

    CFLAGS    = -fopenmp
@@ -165,6 +174,7 @@ stdenv.mkDerivation rec { 
                 -I${lib.getDev libint}/include  \

                 -I${lib.getDev sirius}/include/sirius \

                 -I${lib.getDev libxc}/include \

                 -I${lib.getDev dftd4}/include/dftd4 \

                 -I${lib.getDev libxsmm}/include \

                 -I${lib.getDev hdf5-fortran}/include \

                 -fallow-argument-mismatch
@@ -176,6 +186,7 @@ stdenv.mkDerivation rec { 
                 -fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \

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

                 -lplumed -lhdf5_fortran -lhdf5_hl -lhdf5 -lgsl -lsirius -lspla -lspfft -lvdwxc \

                 -ldftd4 -lmstore -lmulticharge -lmctc-lib \

                 ${lib.strings.optionalString (gpuBackend == "cuda") ''

                   -L${cudaPackages.cuda_cudart}/lib/stubs/ \

                   -lcudart -lnvrtc -lcuda -lcublas