SweepScripts

Sweep Scripts

Turns a sweep_index.tsv (from ../TargetPreprocessing) into a running BindCraft slurm array sweep; will require some adaptation based on your available HPC cluster.

1. 01_create_sweep_dirs.sh -i <index.tsv> -n <sweep_name> [-s sweep_dir] [-f n_final_designs] Creates <sweep_dir>/<sweep_name>/targets/<XX>/<target>/ per row (from Template/).

2. 02a_create_sweep_auto_submission_script.sh -d <sweep_dir> [-a/-A min/max_accepted] [-x/-X min/max_design_time] [-j/-t/-N/-g/-c/-p/-m slurm opts] (or 02b_... — no auto-resubmit, uses a timeout instead). Builds + submits a Slurm array job running bindcraft.sh per target. 02a self-resubmits near walltime (-r to disable).

3. 03_update_sweep_index_and_collect_designs.sh -d <sweep_dir> [-b 1] Refreshes design-progress columns in sweep_index.tsv and copies accepted designs into each target's designs/. Rerun anytime to check progress. -d accepting {i} loops batches 1-14.

Rerun 2 and 3 as needed while the sweep is running.