==============
Introduction
==============
Data is central in Machine Learning and ML4Chem provides some tools to
prepare your Datas. We support the following input formats:

1. `Atomic Simulation Environment (ASE) <https://wiki.fysik.dtu.dk/ase/>`_.

We will be adding support to other libraries, soon.


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Data 
===================

.. contents:: :local:

The :mod:`ml4chem.data.handler` module allows users to adapt data to the
right format to inter-operate with any other module of Ml4Chem.

Its usage is very simple::

    from ml4chem.data.handler import Data
    from ase.io import Trajectory

    images = Trajectory("images.traj")
    data_handler = Data(images, purpose="training")
    traing_set, targets = data_handler.get_data(purpose="training")

In the example above, an ASE trajectory file is loaded into memory and passed
as an argument to instantiate the ``Data`` class with
``purpose="training"``. The ``.get_images()`` class method returns a hashed
dictionary with the molecules in ``images.traj`` and the ``targets`` variable
as a list of energies.

For more information please refer to :mod:`ml4chem.data.handler`.