.. raw:: html

<embed>
    <p align="center">
        <img width="300" src="https://github.com/yngtodd/molecules/blob/master/img/molecules.png">
    </p>
</embed>

.. image:: https://badge.fury.io/py/molecules.png :target: http://badge.fury.io/py/molecules

.. highlight:: shell

========= Molecules

Machine learning for molecular dynamics.

Documentation

For references, tutorials, and examples check out our documentation_.

Installation

.. code-block:: console

git clone https://github.com/braceal/molecules.git
conda env create -f env.yaml -p ./conda-env

Then, install pre-commit hooks: this will auto-format and auto-lint on commit to enforce consistent code style:

.. code-block:: console

pre-commit install
pre-commit autoupdate

.. _documentation: https://molecules.readthedocs.io/en/latest