#!/usr/bin/env bash
#SBATCH --account=<account>@h100

#SBATCH --job-name=Alphafold3
#SBATCH --output=%x.%j
#SBATCH --error=%x.%j

## For inference
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=24
#SBATCH --gpus-per-node=1
#SBATCH --constraint=h100

# Load the modules
module purge
module load arch/h100
module load alphafold/3.0.1

# Define the path needed to run
## where are stored the weights of Alphafold3 (directory containing af3.bin)
weight_dir=${WORK}/Alphafold3/weights
# Print the environment (mostly for debug purpose)
env

python $(which run_alphafold.py) \
    --json_path=data.json \
    --model_dir=${weight_dir} \
    --output_dir=output_dir \
    --db_dir=${DB_DIR} \
    --run_data_pipeline=false \
    --run_inference=true