diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/cp2k/default.nix')
| -rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 11 |
1 files changed, 6 insertions, 5 deletions
diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index 6bb99ce556d..daf0d4d9b2f 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -1,6 +1,6 @@ { lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack , fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper -, libxsmm, spglib, which +, libxsmm, spglib, which, elpa, pkg-config } : let @@ -19,8 +19,9 @@ in stdenv.mkDerivation rec { fetchSubmodules = true; }; - nativeBuildInputs = [ python3 which openssh makeWrapper ]; + nativeBuildInputs = [ python3 which openssh makeWrapper pkg-config ]; buildInputs = [ + elpa gfortran fftw gsl @@ -60,20 +61,20 @@ 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 + -D__MAX_CONTR=4 -D__LIBVORI -D__ELPA CFLAGS = -fopenmp FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \ -ftree-vectorize -funroll-loops -msse2 \ -std=f2008 \ -fopenmp -ftree-vectorize -funroll-loops \ -I${libxc}/include -I${libxsmm}/include \ - -I${libint}/include + -I${libint}/include $(pkg-config --variable=fcflags elpa) LIBS = -lfftw3 -lfftw3_threads \ -lscalapack -lblas -llapack \ -lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \ -lint2 -lstdc++ -lvori \ -lgomp -lpthread -lm \ - -fopenmp + -fopenmp $(pkg-config --libs elpa) LDFLAGS = \$(FCFLAGS) \$(LIBS) EOF ''; |