GRiTS : Grits Reduces/Restores Topology with SMILES

GRiTS is a toolkit for working with coarse-grain systems. It uses mBuild to build up molecules and SMILES chemical grammar to facilitate the mapping from fine-to-coarse and coarse-to-fine.

Installation

Using a container

To use GRiTS in a prebuilt container (using Singularity), run:

singularity pull docker://quay.io/cmelab/grits:latest
singularity exec grits_latest.sif bash

Or using Docker, run:

docker pull quay.io/cmelab/grits:latest
docker run -it cmelab/grits:latest

Custom install

To create a local environment with conda, run:

conda env create -f environment.yml
conda activate grits

With the grits environment active, install the package with pip:

pip install .

And to test your installation, run:

pytest