Multiscale Polymer Toolkit

Library of core components and functionality for the Multiscale Polymer Toolkit (MuPT)

Installation

Prerequisites

Installation of the Multiscale Polymer Toolkit (MuPT) makes use of package/environment management systems such as Mamba (recommended) or Conda; be sure you have one of these installed on your machine.

Base install

To create a virtual environment with a local install of the MuPT, first clone the toolkit in a directory of your choice from the command line via:

git clone https://github.com/MuPT-hub/mupt
cd mupt

Then set up a fully-featured environment by running:

mamba env create -f devtools/conda-envs/release-env.yml
pip install .
mamba activate mupt-env

Or a much lighter (but non-MD capable) env for toolkit-only testing by running:

mamba env create -f devtools/conda-envs/light-env.yml
pip install .
mamba activate mupt-lite

Developer install

Those developing for the toolkit or otherwise interested in playing around with the source code may like to have a "live" editable installation on their machine, which mirrors changes made in the source to the installed version of the toolkit.

To create an environment with such an install, create a fork of this repo, then run the following commands in the directory of your choice:

git clone <link-to-your-fork>
cd mupt
mamba env create -f devtools/conda-envs/dev-env.yml -n mupt-dev
pip install -e . --config-settings editable_mode=strict
mamba activate mupt-dev

Examples

See the accompanying examples repository for tutorials on usage of the toolkit

Copyright

Copyright (c) 2024-2026, Timotej Bernat, Stephanie McCallum, Joseph R. Laforet Jr.

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.10.