Introduction

MDSuite is a software designed specifically for the molecular dynamics community to enable fast, reliable, and easy-to-run calculations from simulation data.

If you want to start learning about the code, you can check out the docs here.

Installation

There are several ways to install MDSuite depending on what you would like from it.

One can simply install using

pip install mdsuite

If you would like to install it from source then you can clone the repository by running

git clone https://github.com/SamTov/MDSuite.git

Once you have cloned the repository, depending on whether you prefer conda or straight pip, you should follow the instructions below.

Installation with pip

  cd MDSuite
  pip install .

Installation with conda

   cd MDSuite
   conda create -n MDSuite python=3.8
   conda activate MDSuite
   pip install .

Documentation

There is a live version of the documentation hosted here. If you prefer to have a local copy, that can be built using sphinx by following the instructions below.

   cd MDSuite/docs
   make html
   cd build/html
   firefox index.html

HINT

Check out the MDSuite code through a jupyter notebook for a more user-friendly experience. You can take full advantage of the autocomplete features that are available for the calculators.

Disclaimer

MDSuite as far as is possible is tested against results validated by simulation engines or theoretical models. However, MDSuite or zincware are not liable for incorrect results produced when using the software.