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cp2k: use mpiCheckPhaseHook

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This commit is contained in:
Markus Kowalewski 2023-08-02 22:57:48 +02:00
parent 587a19e43c
commit b44960c4d9
1 changed files with 9 additions and 5 deletions
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14
pkgs/applications/science/chemistry/cp2k/default.nix
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@ -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 = ''