update example execution configs

configs/hortense.yaml

@@ -33,7 +33,7 @@ CP2K:
  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"
+ account: "starting_2024_079"
  nodes_per_block: 1
  cores_per_node: 64
  max_blocks: 50

examples/submit.sh

@@ -11,7 +11,7 @@ files=(
  "alanine_replica_exchange.py"
 )
 
-curl -O https://raw.githubusercontent.com/molmod/psiflow/ipi/configs/lumi.yaml
+curl -O https://raw.githubusercontent.com/molmod/psiflow/main/configs/lumi.yaml
 
 run_dir=$(pwd)/run_examples
 mkdir $run_dir && cp lumi.yaml $run_dir && cd $run_dir
@@ -37,10 +37,10 @@ do
 #SBATCH -o output.txt
 
 
-curl -LJO https://github.com/molmod/psiflow/archive/ipi.zip
-unzip -j psiflow-ipi.zip "psiflow-ipi/examples/data/*" -d data
+curl -LJO https://github.com/molmod/psiflow/archive/main.zip
+unzip -j psiflow-main.zip "psiflow-main/examples/data/*" -d data
 
-curl -O https://raw.githubusercontent.com/molmod/psiflow/ipi/examples/$filename
+curl -O https://raw.githubusercontent.com/molmod/psiflow/main/examples/$filename
 python $filename lumi.yaml
 EOF