#!/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        # Disable hyperthreading
#SBATCH --job-name=align_colabfold  # Jobname
#SBATCH --output=%x.o%j             # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j              # Error file
#SBATCH --time=10:00:00             # Expected runtime HH:MM:SS (max 20h)
#SBATCH --partition=prepost  

DS=$DSDIR/ColabFold
DB=/dev/shm/ColabFold
input=test.fa

mkdir $DB
cp $DS/colabfold_envdb_202108_aln* $DS/colabfold_envdb_202108_db.* $DS/colabfold_envdb_202108_db_aln.* $DS/colabfold_envdb_202108_db_h* $DS/colabfold_envdb_202108_db_seq* $DB
cp $DS/uniref30_2103_aln* $DS/uniref30_2103_db.* $DS/uniref30_2103_db_aln.* $DS/uniref30_2103_db_h* $DS/uniref30_2103_db_seq* $DB
cp $DS/*.tsv $DB

module purge
module load colabfold/1.3.0
colabfold_search ${input} ${DB} results