Getting Started

Requirements

The main language is Python 3 and has been tested using Python 3.8+. Basic requirements are Numpy and Scipy. The Atomic Simulation Environment (ASE), spglib, and pymatgen 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:

pip install smact

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

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

Then ensure that the location of 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:

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.