File size: 1,051 Bytes
1f88cea | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 | #!/bin/bash
set -e
set -x
DESIGN_SPEC=/path/to/design/spec.yaml
MERGED_OUT=/path/to/your/output/directory
NUM_TASKS=20
NUM_DESIGNS_PER_TASK=1000
CONDA_ENVIRONMENT=/path/to/conda/environment/with/boltzgen
CACHE_DIR=/path/where/models/are/saved
ACCOUNT=FILL_THIS_IN
TIME=05:00:00
OUT="${MERGED_OUT}/task-outputs"
LOGS="${MERGED_OUT}/task-logs"
if [[ $# -ne 1 ]]; then
echo "Usage: $0 {submit|process}"
exit 1
fi
MODE="$1"
if [[ "$MODE" == "submit" ]]; then
mkdir -p "$OUT"
mkdir -p "$LOGS"
sbatch -A "$ACCOUNT" -t "$TIME" --export=ALL --array=1-$NUM_TASKS -o $LOGS/stdout.%A-%a.log -e $LOGS/stderr.%A-%a.log run_job_array.slurm \
"$DESIGN_SPEC" "$OUT" "$NUM_DESIGNS_PER_TASK" "$CONDA_ENVIRONMENT" --protocol protein-anything --cache "$CACHE_DIR"
squeue --me
elif [[ "$MODE" == "process" ]]; then
boltzgen merge "$OUT"/task-* --output "$MERGED_OUT"
boltzgen run "$DESIGN_SPEC" --steps filtering --protocol protein-anything --output "$MERGED_OUT"
else
echo "Usage: $0 {submit|process}"
exit 1
fi
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