diff --git a/ci/apptainer_by_hand.sh b/ci/apptainer_by_hand.sh index 0d8b3cd5184e51a580fd00758d3b22d7ca9aa873..9874e756848cb372c2dcd2833857a7c87195402b 100755 --- a/ci/apptainer_by_hand.sh +++ b/ci/apptainer_by_hand.sh @@ -1,7 +1,7 @@ #!/usr/bin/env sh export stack=pinot-noir -export environment=kuma-l40s +export environment=${1:-kuma-h100} declare -A slurm_options slurm_options["helvetios"]="-N1 -n1 -c 36" @@ -21,7 +21,7 @@ export CI_DATA_LT="/work/scitas-ge//$(id -un)/ci" export CI_DATA_ST="/scratch//$(id -un)/ci" export SQUASHFS_ID=local -export CI_PIPELINE_ID=1337 +export CI_PIPELINE_ID=$(git rev-parse --abbrev-ref HEAD | sed -e 's|[/-@]|_|g') export GPG_KEY_ID=EDC904DCE3D2E84E diff --git a/stacks/pinot-noir/definitions_stack.yaml b/stacks/pinot-noir/definitions_stack.yaml index 765cfa99e4ea7855249f4474ea93cd13ab3378c5..cc2b10249a71daf3701e9222a4c790b1245002cb 100644 --- a/stacks/pinot-noir/definitions_stack.yaml +++ b/stacks/pinot-noir/definitions_stack.yaml @@ -258,7 +258,7 @@ definitions: - cgal - cp2k ++mpi +plumed +openmp smm=blas - fenics-dolfinx - - gromacs ++mpi +plumed + - gromacs@2024.3 ++mpi +plumed - iq-tree@1.6.12++mpi - lammps - neuron ++mpi +python diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml index 7fda048e5638869f279249aabffd9d8406f8c6a0..e7e2c51ec4e8be9100590d1e132c5e7a944d3165 100644 --- a/stacks/pinot-noir/packages_stack.yaml +++ b/stacks/pinot-noir/packages_stack.yaml @@ -278,6 +278,10 @@ packages: require: ['+hypre', '+mumps', '+saws', '+scalapack', '+mpi', '+hdf5', '+suite-sparse', '+kokkos', '+openmp', '+superlu-dist'] + plumed: + require: ['optional_modules=all', '+gsl', '+mpi'] + prefer: ['@2.9.0'] # to not reinstall new versions of all dependents + python: require: - '@3.11.7'