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add papermill runs,sbatch files
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miketynes committed Apr 21, 2024
1 parent 23018b3 commit 8eb39f6
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6 changes: 6 additions & 0 deletions 0_setup/run_all.sh
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for nb in *_*.ipynb; do
echo "Running $nb..."
papermill $nb /dev/null
echo "done."
done
echo "Done running notebooks."
16 changes: 16 additions & 0 deletions 0_setup/test-cp2k-cpu.slurm
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#!/bin/bash
#SBATCH --image docker:cp2k/cp2k:2022.1
#SBATCH --qos=debug
#SBATCH --nodes=1
#SBATCH --constraint=cpu
#SBATCH --job-name=cascade
#SBATCH --output="test-cp2k-cpu.out"

module load conda
conda activate /global/homes/m/mtynes/cascade/env

cd /global/homes/m/mtynes/cascade/0_setup

echo Running notebook...
papermill -p smoke_test 1 1_relax-initial-geometry.ipynb /dev/null
echo Done.
16 changes: 16 additions & 0 deletions 0_setup/test-init.slurm
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#!/bin/bash
#SBATCH --qos=debug
#SBATCH --nodes=1
#SBATCH --constraint=cpu
#SBATCH --job-name=cascade
#SBATCH --output="test-init.out"


module load conda
conda activate /global/homes/m/mtynes/cascade/env

cd /global/homes/m/mtynes/cascade/0_setup

echo Running notebook...
papermill 0_make-solution.ipynb
echo Done.

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