diff --git a/env/merlin/spack.yaml b/env/merlin/spack.yaml index e9a3354..97ebae8 100644 --- a/env/merlin/spack.yaml +++ b/env/merlin/spack.yaml @@ -542,29 +542,30 @@ spack: - PKG_CONFIG_PATH #<<< specs: - - matrix: - - [alps, geant4] - - ['%gcc@8.3.0'] - - [^openmpi] - - [^openblas] - - [^boost@1.63.0+python+numpy cxxstd=11 +icu ^icu4c cxxstd=11 ^py-numpy@1.19.5 ^python@3.6.13] - - matrix: - - [gromacs, h5hut+mpi, lammps, vtk] - - ['%gcc@12.1.0'] - - [^openmpi] - - [^openblas] -# to be fixed -# - matrix: -# - [cp2k] -# - ['%oneapi'] -# - [^intel-oneapi-mpi] -# - [^intel-oneapi-mkl] -# - matrix: -# - [relion +cuda] -# - ['%nvhpc'] -# - [^openmpi] -# - [^openblas] -# + - matrix: + - [alps, geant4] + - ['%gcc@8.3.0'] + - [^openmpi] + - [^openblas] + - [^boost@1.63.0+python+numpy cxxstd=11 +icu ^icu4c cxxstd=11 ^py-numpy@1.19.5 + ^python@3.6.13] + - matrix: + - [gromacs, h5hut+mpi, lammps, visit] + - ['%gcc@12.1.0'] + - [^openmpi] + - [^openblas] + - [^py-numpy@1.19.5%gcc@8.3.0 ^python@3.6.13%gcc@8.3.0] + # to be fixed + # - matrix: + # - [cp2k] + # - ['%oneapi'] + # - [^intel-oneapi-mpi] + # - [^intel-oneapi-mkl] + # - matrix: + # - [relion +cuda] + # - ['%nvhpc'] + # - [^openmpi] + # - [^openblas] view: Batchsystem: link: all