diff options
Diffstat (limited to 'pkgs/applications/science/chemistry/cp2k/default.nix')
-rw-r--r-- | pkgs/applications/science/chemistry/cp2k/default.nix | 14 |
1 files changed, 9 insertions, 5 deletions
diff --git a/pkgs/applications/science/chemistry/cp2k/default.nix b/pkgs/applications/science/chemistry/cp2k/default.nix index 5defaafa3cd0e..29b983cde5367 100644 --- a/pkgs/applications/science/chemistry/cp2k/default.nix +++ b/pkgs/applications/science/chemistry/cp2k/default.nix @@ -1,4 +1,4 @@ -{ lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack +{ lib, stdenv, fetchFromGitHub, mpiCheckPhaseHook, python3, gfortran, blas, lapack , fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper , libxsmm, spglib, which, pkg-config, plumed, zlib , enableElpa ? false @@ -88,14 +88,18 @@ in stdenv.mkDerivation rec { EOF ''; + nativeCheckInputs = [ + mpiCheckPhaseHook + openssh + ]; + checkPhase = '' - export OMP_NUM_THREADS=1 + runHook preCheck - export HYDRA_IFACE=lo # Fix to make mpich run in a sandbox - export OMPI_MCA_rmaps_base_oversubscribe=1 export CP2K_DATA_DIR=data - mpirun -np 2 exe/${arch}/libcp2k_unittest.${cp2kVersion} + + runHook postCheck ''; installPhase = '' |