Getting Started

Installation

• Step 1: Download the main branch from our GitHub page as a zip file, or clone it to your working directory with:

  git clone https://github.com/openforcefield/tmos

• Step 2 (Optional): If you are using conda and you want to create a new environment for this package you may install with:

  conda env create -f requirements.yaml

• Step 3: Install package with:

  pip install tmos/.

  or change directories and run

  pip install .

  Adding the flag -e will allow you to make changes that will be functional without reinstallation.

• Step 4: Initialize pre-commits (for developers)

  pre-commit install