Merge branch 'fix/plumed-drr' into 'main'

Fix/plumed drr

See merge request !39

ci/apptainer_by_hand.sh

 #!/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
 

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

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'