PolyBinder Flow

This repository contains the scripts needed in order to use Signac and Signac-flow to create a state point space, and initialize simulations on a cluster.

Instructions:

Install and follow the set up instructions for PolyBinder:

Clone this repo:

git clone [email protected]:cmelab/polybinder-flow.git

Set up the parameter space:

Edit the init.py file in the src directory with the desired statepoints.
Run python src/init.py to generate the signac workspace

Submit simulations:

Run python src/project.pyv submit to run plolybinder (generate systems and initialize simulations)