README.md

ESM IF

Project Introduction

ESM-IF is a mutation assessment and inverse folding tool developed by Facebook AI Research in 2022, based on the ESM protein language model.

Installation & Execution for HPC Deployment

1. Build the Environment

conda env create -f environment.yml
conda activate inverse
conda install -c conda-forge conda-pack
conda-pack -n inverse -o inverse.tar.gz

2. Build image from docker file

docker build -f dockerfile -t esm-if:latest .
docker build -f run_dockerfile -t run_esm-if:latest .

3. Save the Docker Image

docker save -o run_esm-if.tar run_esm-if:latest

4. Convert Docker Image to Singularity

singularity build run_esm-if_latest.sif docker-archive://run_esm-if.tar

5. Submit the Job to SLURM

sbatch runhpc.sh