
Getting Started
===============

============
Requirements
============


The main language is Python 3 with Numpy, Scipy and Matplotlib.
The `Atomic Simulation Environment <https://wiki.fysik.dtu.dk/ase>`_
(ASE) is required for some components, as is `spglib <http://atztogo.github.io/spglib>`_.

============
Installation
============

For the latest stable release simply use

.. code::

    pip install smact

Or for the latest master branch from the Git repo

.. code::

    pip install git+git://github.com/WMD-group/SMACT.git

Then ensure that the location of :mod:`smact` is on your PYTHONPATH.


Getting Started
===============

============
Requirements
============


The main language is Python 3 and has been tested using Python 3.6+. Basic requirements are Numpy and Scipy.
spglib, and pymatgen are also required for many components.
The `Atomic Simulation Environment <https://wiki.fysik.dtu.dk/ase>`_
(ASE), `spglib <http://atztogo.github.io/spglib>`_,
and `pymatgen <http://pymatgen.org>`_ are also required for many components.

============
Installation
============

The latest stable release of SMACT can be installed via pip which will automatically setup other Python packages as required:

.. code::

    pip install smact

Alternatively, the latest master branch from the Git repo can be installed using:

.. code::

    pip install git+git://github.com/WMD-group/SMACT.git

Then ensure that the location of :mod:`smact` is on your PYTHONPATH.

For developer installation SMACT can be installed from a copy of the source repository (https://github.com/wmd-group/smact); 
this will be preferred if using experimental code branches.

To clone the project from Github and make a local installation: 

.. code::
    
    git clone https://github.com/wmd-group/smact.git
    cd smact
    pip install --user -e .

With -e pip will create links to the source folder so that that changes to the code will be immediately reflected on the PATH.

Update docs to match installation and requirements advice in README
Update docs to match installation and requirements advice in README
