mlcg-tk

A collection of tools for processing raw simulation data for use in training a transferable coarse grained (CG) forcefield, using the MLCG library.

Installation

Before installing mlcg-tk, you must install the mlcg package.

Similar to mlcg, we encourage the use of the uv enviroment manager

Once mlcg is installed, you can install mlcg-tk as follows

git clone git@github.com:ClementiGroup/mlcg-tk.git
cd mlcg-tk
uv pip install .

For developers

Add --group dev to install additional development dependencies (black, pytest, coverage), e.g.

uv pip install . --group dev

How to use

Extensive instructions on how to use the different tools are provided in the examples folder.