Using this container on Cheaha

You will need to follow these instructions:

1. If you already cloned the Alphafold3 github repo, you do not need to clone this repo. But if you have not, you can clone this gitlab repo.

2. Download the needed databases for Alphafold3 by running the command. Make sure you are in the same folder as the fetch_databases.sh file before running the below command, or use the absolute file path to run it.

   
   ./fetch_databases.sh <DB_DIR> #<DB_DIR> is your preferred location for storing the databases
   

3. Now pull the container with singularity using

   
   singularity pull alphafold3.sif docker://gitlab.rc.uab.edu/rc-data-science/community-containers/Alphafold3/
   

4. When the above step is completed, you can now run the Alphafold3 container on Cheaha using the command to test it out.

   
   singularity exec --nv alphafold3.sif sh -c 'nvidia-smi'