Getting started

SuSMoST (Surface Science Modelling and Simulation Toolkit) consists of two python packages (susmost and, several utilities, energy calculators and of a library of adsorption complexes and models. You can downlad complete SuSMoST archive or its parts at the Downloads page.

SuSMoST Python packages contain binary modules and are distributed as binary python wheels.

susmost package is a minimal required part of SuSMoST. It contains classes and functions for model specification and also for calculations by the transfer-matrix and tensor-network based methods. package is optional. It contains classes and functions for Monte Carlo based simulaions methods. In particular - parallel tempering Metropolis Monte Carlo scheme and Wang-Landau algorithm are implemented for now. This package needs Open MPI to be installed on your computer.

SuSMoST utilities and energy calculators are distributed as Python scripts that are expected to be placed in subfolders utils and calculators correspondingly.

To start working with SuSMoST, you can follow these steps: