Please follow these instructions to set up for Alphafold3 on Cheaha.
1. If you already cloned the Alphafold3 [github repo](https://github.com/google-deepmind/alphafold3), you do not need to clone this repo. But if you have not, you can clone this gitlab repo.
1. 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.
1. Pull this container using the command:
``` bash
./fetch_databases.sh <DB_DIR> #<DB_DIR> is your preferred location for storing the databases
#get the tag by clicking on "Deploy" -> "Container Registry" -> Click on "alphafold3/alphafold3" and then use the "Copy image path" option to get the image path used above, complete with the appropriate tag (latest).
```
1. Now pull the container with singularity using
``` bash
1. If you already cloned the Alphafold3 [github repo](https://github.com/google-deepmind/alphafold3), you do not need to clone this repo, otherwise clone this repo.
1. Download the needed databases for Alphafold3 by running the below command. Make sure you are in the same folder as the `fetch_databases.sh` file before running the below command, or use an absolute path for the file to run it.
``` bash
./fetch_databases.sh <DB_DIR> #<DB_DIR> is your preferred location for storing the databases
```
1. When the above step is completed, you can now run the Alphafold3 container on Cheaha using the command to test it out.
You will also need to get the model parameters for alphafold3, you have to fill out a form, and submit a request to Google.
``` bash
1. When the above steps are completed, run the Alphafold3 container on Cheaha to test it out using the commands:
``` bash
singularity exec --nv alphafold3.sif sh -c 'nvidia-smi'
