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, Timotej Bernat

Acknowledgements

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