rosettafold_all_atom

#!/usr/bin/env bash

## SBGrid RosettaFold-All-Atom example
##
## James Vincent  - help@sbgrid.org
## May 13, 2024


# SLURM
#SBATCH --mem=64G
#SBATCH -t 0:30:00
#SBATCH -p gpu_quad
#SBATCH --gres=gpu:1


# Change to project directory - cannot be run from RFAA source directory
cd /temp_work/ch199734/114504_rosettafoldaa 

# Load cuda 
module load cuda/11.2

# Start SBGrid environment
source /programs/sbgrid.shrc

# Set version of RFAA
export ROSETTAFOLDAA_X=bf21483

# Set critical env variables
export DGLBACKEND=pytorch
export ROSETTAFOLD_DB_PATH=/programs/local/biogrids/rosettafold
export MY_RFAA_DIR=/programs/x86_64-linux/rosettafoldaa/${ROSETTAFOLDAA_X}/RoseTTAFold-All-Atom

# Call the correct python bundled with RFAA
python.rfaa --version

# Run inference, override hydra parameters from YAML file
python.rfaa -m rf2aa.run_inference \
  --config-name sbgrid_example -cd ./ \
  checkpoint_path=${MY_RFAA_DIR}/RFAA_paper_weights.pt \
  database_params.command=${MY_RFAA_DIR}/make_msa.sh \
  database_params.hhdb=${ROSETTAFOLD_DB_PATH}/pdb100_2021Mar03/pdb100_2021Mar03