#!/bin/bash
#SBATCH -p gpu
#SBATCH -J alphafold
#SBATCH -M gmerlin6
#SBATCH --gpus=1
#SBATCH -n 1
#SBATCH -c 10

# sLURM Options can be overwritten by specifing in the sbatch command!
#
# Alphafold submission script for the merlin cluster
# Usage: sbatch [slurm_opts] alphafold_merlin.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
#
# 2024-02-08 Spencer Bliven, Greta Assmann
#

export ALPHAFOLD_DATA=/data/project/bio/shared/alphafold/versions/v2.3.2/latest

source /opt/psi/MX/alphafold/ALPHAFOLD_VERSION/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=$(which alphafold_merlin.sh)"
echo "$ALPHAFOLD_ENV"
python "${ALPHAFOLD_DIR:?Error loading module}/bin/alphafold_runner.py" -v 0 "$@"
squeue -j $SLURM_JOB_ID
rm -rf $ALPH_TMP_DIR