From 95f0395d50f3bbd5b64c5642cb45851fbe9811fe Mon Sep 17 00:00:00 2001 From: Germann Elsa Sylvia Date: Thu, 29 Sep 2022 10:15:19 +0200 Subject: [PATCH] ADD: mpi, blas, python definitions --- env/merlin/spack.yaml | 23 ++++++++++++++++------- 1 file changed, 16 insertions(+), 7 deletions(-) diff --git a/env/merlin/spack.yaml b/env/merlin/spack.yaml index 97ebae8..e7a4e42 100644 --- a/env/merlin/spack.yaml +++ b/env/merlin/spack.yaml @@ -541,20 +541,29 @@ spack: share/pkgconfig: - PKG_CONFIG_PATH #<<< + definitions: + - mpi: + - ^openmpi@4.1.4%gcc@8.3.0+cuda fabrics=ucx,xpmem,knem,ofi,cma,hcoll schedulers=slurm + +pmi ^ucx@1.13.0 ^cuda@11.5.1 ^slurm@21-08-8-2 ^hwloc@2.7.1 ^knem@1.1.4 ^xpmem@2.6.5-36 + ^pmix@4.1.2 + - python: + - ^py-numpy@1.19.5%gcc@8.3.0 ^python@3.6.13%gcc@8.3.0 + - blas: + - ^openblas%gcc@8.3.0 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] + - [$mpi] + - [$blas] + - [^boost@1.63.0+python+numpy cxxstd=11 +icu ^icu4c cxxstd=11] + - [$python] - matrix: - [gromacs, h5hut+mpi, lammps, visit] - ['%gcc@12.1.0'] - - [^openmpi] - - [^openblas] - - [^py-numpy@1.19.5%gcc@8.3.0 ^python@3.6.13%gcc@8.3.0] + - [$mpi] + - [$blas] + - [$python] # to be fixed # - matrix: # - [cp2k]