Stability Prediction

Overview

This repository holds a BV-BRC module for doing stability prediction. It currently only supports the use of a custom version of ThermoMPNN-D that adds CPU support. Currently, the module will only run ThermoMPNN in CPU mode (as opposed to GPU mode). There runtime for inference between CPU and GPU is not huge.

Running

Currently, this service can only be run if you are using an alpha version of the dev container since ThermoMPNN-D and it's python environments are currently not part of the production BV-BRC runtime.

singularity shell --bind $(pwd) --bind /vol/patric3/cli/ubuntu-runtime/ /vol/patric3/production/containers/ubuntu-dev-093-12.sif

You'll also want to bind the location of the dev_container and any tests you'll be running in the singularity. Once ThermoMPNN-D is added to the BV-BRC runtime (non-alpha), then the use of this container won't be necessary any longer.

Like normal you'll want to source the user environment in the dev container.

source /PATH/TO/dev_container/user-env.sh

After that you'll want to adjust your PATH variable too.

PATH=$PATH:/opt/patric-common/runtime/bin

About this module

This module is a component of the BV-BRC build system. It is designed to fit into the dev_container infrastructure which manages development and production deployment of the components of the BV-BRC. More documentation is available here.