#!/usr/bin/env bash 
#SBATCH --nodes=1 # Number of nodes 
#SBATCH --ntasks-per-node=1 # Number of tasks per node 
#SBATCH --cpus-per-task=10 # Number of OpenMP threads per task 
#SBATCH --hint=nomultithread # Deactivate hyperthreading
#SBATCH --gpus-per-node=1 # Number of GPUs per node
#SBATCH --time=20:00:00
#SBATCH --constraint=v100-32g # Use a GPU with 32G of memory. Remove this line if a 16G GPU fits your needs
#SBATCH --job-name=colabfold_folding
#SBATCH --output=%x.%j
#SBATCH --error=%x.%j


module purge 
module load colabfold/1.5.1

export TMP=$JOBSCRATCH 
export TMPDIR=$JOBSCRATCH
    
## This script works if you generated the results folder with colabfold_search results results
## We do not advice to perform the alignment in the same job as the folding.
## The results of the folding will be stored in results_batch.

colabfold_batch --data=$DSDIR/ColabFold results results_batch