add CP2K launch command to hortense config

Author: svandenhaute

configs/hortense.yaml

@@ -1,4 +1,5 @@
 ---
+default_threads: 8
 ModelEvaluation:
   cores_per_worker: 12
   gpu: True
@@ -26,6 +27,7 @@ ModelTraining:
 CP2K:
   cores_per_worker: 64
   max_evaluation_time: 30
+  launch_command: 'apptainer exec -e --no-init oras://ghcr.io/molmod/cp2k:2023.2 /opt/entry.sh mpirun -np 32 --bind-to core --map-by core -x OMP_NUM_THREADS=1 cp2k.psmp -i cp2k.inp'
   slurm:
     partition: "cpu_rome"
     account: "starting_2024_030"