#!/bin/bash
#SBATCH -p gpu-week
#SBATCH -t 2-00:00:00
#SBATCH -J alphafold
#SBATCH --gpus=1
#SBATCH -J alphafold
#SBATCH -n 1
#SBATCH -c 10

# Alphafold submission script for the RA cluster
# Usage: sbatch [slurm_opts] alphafold_ra.sh [options] fasta_file
#
# OPTIONS
# All alphafold options are set automatically, but can be overwritten.
# Some common options:
#
# --max_template_date=YYYY-MM-DD    (default: today)
# --output_dir                      (default: current directory)
# --helpfull                        List all options
#
# 2024-02-09 Spencer Bliven, Greta Assmann
#

export ALPHAFOLD_DATA=/das/work/common/opt/alphafold/data_2.3.2/latest

source /opt/psi/MX/alphafold/2.3.2/miniconda/etc/profile.d/conda.sh
conda activate "${ALPHAFOLD_ENV:?"Error: ALPHAFOLD_ENV not set. Try 'module use MX unstable; module load alphafold'"}"
export ALPH_TMP_DIR=/scratch/${SLURM_JOBID}
mkdir -p $ALPH_TMP_DIR

export TF_FORCE_UNIFIED_MEMORY=1
export XLA_PYTHON_CLIENT_MEM_FRACTION="4.0"


echo "hostname=$(hostname)"
echo "python=$(which python)"
echo "ALPHAFOLD_DATA=$(realpath "$ALPHAFOLD_DATA")"
echo "Alphafold version=$(which alphafold_ra.sh)"
echo "$ALPHAFOLD_ENV"
python "${ALPHAFOLD_DIR:?Error loading module}/bin/alphafold_runner.py" -v 0 "$@"
squeue -j $SLURM_JOB_ID
rm -rf $ALPH_TMP_DIR