add config for CSC Puhti

configs/csc_puhti.yaml

@@ -0,0 +1,40 @@
+---
+container:
+  engine: "apptainer"
+  uri: "oras://ghcr.io/molmod/psiflow:3.0.0-cuda"
+ModelEvaluation:
+  cores_per_worker: 1
+  simulation_engine: 'openmm'
+  SlurmProvider:
+    partition: "small"
+    account: "project_2008666"
+    nodes_per_block: 1    # each block fits on (less than) one node
+    cores_per_node: 40    # number of cores per slurm job
+    init_blocks: 0
+    max_blocks: 1         # do not use more than one block
+    walltime: "01:00:00"  # walltime per block
+ModelTraining:
+  cores_per_worker: 10
+  gpu: true
+  SlurmProvider:
+    partition: "gpu"
+    account: "project_2008666"
+    nodes_per_block: 1
+    cores_per_node: 10
+    init_blocks: 0
+    max_blocks: 1
+    walltime: "02:00:00"
+    scheduler_options: "#SBATCH --gres=gpu:v100:1"
+ReferenceEvaluation:
+  cores_per_worker: 4
+  max_walltime: 20
+  cpu_affinity: 'alternating'
+  SlurmProvider:
+    partition: "small"
+    account: "project_2008666"
+    nodes_per_block: 1    # each block fits on (less than) one node
+    cores_per_node: 40     # number of cores per slurm job
+    init_blocks: 0
+    max_blocks: 1         # do not use more than one block
+    walltime: "01:00:00"  # walltime per block
+...