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.
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
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