Getting Started#

This page details how to get started with mlcvs.

Installation#

To install stateinterpreter, you will need an environment with the following packages:

  • Python3

  • NumPy

  • Pandas

  • Scipy

  • Scikit-learn

  • Cython

  • group-lasso

  • tdqm

  • Matplotlib (plotting functions)

  • MDTraj (read MD trajectories)

  • NGLView (visualize trajectories)

Once you have installed the requirements, you can install mlcvs by cloning the repository:

git clone https://github.com/luigibonati/md-stateinterpreter.git stateinterpreter

and then installing it:

cd stateinterpreter/
pip install .

To install it in development (editable) mode:

pip install -e .