HASlib (close-coupling algorithm)

Python / jupyter interface for the analysis of helium atom scattering measurements and quantum mechanical scattering calculations based on the close-coupling algorithm.
(see also the following Publications: [1,2,3,4] )

Short summary of the Haslib setup on a local PC:

first python needs to be installed via the anaconda navigator
copy the Haslib files from the TU Graz repository into a folder
open the Anaconda shell and go to the directory and into the haslib (where the setup.py is located)
to be able to install haslib the following packages have to be installed:
cython, pytest, tabulate, matplotlib, scipy, numpy, pillow, sphinx, sphinx_rtd_theme, pytest-benchmark i.e.:pip install cython
visual Studio needs to be installed on a Windows machine
install haslib with the command python setup.py develop
copy the complete folder to the anaconda folder (C:\Anaconda\Lib\side-packages)
the functions should work in a spyder/jupyter environement (test with import haslib)

Monte Carlo simulations

KiMCaSD - Kinetic Monte Carlo for Surface Diffusion

KiMCaSD simulator is a kinetic Monte Carlo simulation, employing a modified form of the Metropolis algorithm in order to give insight into the mechanism of adsorbate interactions during surface diffusion. The code is available from https://doi.org/10.5281/zenodo.3240428 under the GNU/GPL-3.0 license.

Molecular dynamics simulations

PIGLE (Particles Interacting in Generalized Langevin Equation simulator) has been developed in the SMF (surfaces microstructure and fracture) group at the University of Cambridge

PIGLE is a simulator for the dynamics of multi species interacting particles responding to a 4D potential energy surface (3 spatial dimensions and one dimension for rigid body rotations), obeying to the generalized Langevin Equation.