zincware/MDSuite

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## 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](https://mdsuite.readthedocs.io/en/latest/).

# Installation

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

One can simply install using

```shell
pip install mdsuite
```

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

```shell
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

______________________________________________________________________

```shell
  cd MDSuite
  pip install .
```

Installation with conda

______________________________________________________________________

```shell
   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](https://mdsuite.readthedocs.io/en/latest/). If you prefer to have a local
copy, that can be built using sphinx by following the instructions below.

```shell
   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.

![autocomplete](docs/source/images/mdsuite_autocomplete.gif)

## 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.