mirror of
https://github.com/HannesStark/boltzgen.git
synced 2026-06-04 11:54:23 +08:00
43 lines
1.0 KiB
Bash
43 lines
1.0 KiB
Bash
#!/bin/bash
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set -e
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set -x
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DESIGN_SPEC=/path/to/design/spec.yaml
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MERGED_OUT=/path/to/your/output/directory
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NUM_TASKS=20
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NUM_DESIGNS_PER_TASK=1000
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CONDA_ENVIRONMENT=/path/to/conda/environment/with/boltzgen
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CACHE_DIR=/path/where/models/are/saved
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ACCOUNT=FILL_THIS_IN
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TIME=05:00:00
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OUT="${MERGED_OUT}/task-outputs"
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LOGS="${MERGED_OUT}/task-logs"
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if [[ $# -ne 1 ]]; then
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echo "Usage: $0 {submit|process}"
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exit 1
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fi
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MODE="$1"
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if [[ "$MODE" == "submit" ]]; then
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mkdir -p "$OUT"
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mkdir -p "$LOGS"
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sbatch -A "$ACCOUNT" -t "$TIME" --export=ALL --array=1-$NUM_TASKS -o $LOGS/stdout.%A-%a.log -e $LOGS/stderr.%A-%a.log run_job_array.slurm \
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"$DESIGN_SPEC" "$OUT" "$NUM_DESIGNS_PER_TASK" "$CONDA_ENVIRONMENT" --protocol protein-anything --cache "$CACHE_DIR"
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squeue --me
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elif [[ "$MODE" == "process" ]]; then
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boltzgen merge "$OUT"/task-* --output "$MERGED_OUT"
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boltzgen run "$DESIGN_SPEC" --steps filtering --protocol protein-anything --output "$MERGED_OUT"
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else
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echo "Usage: $0 {submit|process}"
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exit 1
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fi
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