Installation

Download

To download MonteCoffee , simply clone the git:

git clone https://gitlab.com/ChemPhysChalmers/MonteCoffee.git

or download a .zip archive:

https://gitlab.com/ChemPhysChalmers/MonteCoffee/-/archive/master/MonteCoffee-master.zip

Setup

MonteCoffee is presently installed, simply by copying (or linking) the base-file folder to the run-directory which contains the user-specific files.

To verify that the code runs successfully on your current workstation, you can run:

python3 test.py

in one of the tutorial folders.

Dependencies

MonteCoffee depends on the following Python packages:
  • Numpy used for array manipulations.
  • Matplotlib for plotting results.
  • ASE for handling atomic structures.
  • h5py for handling file output and compression
  • mpi4py for running various kMC simulations in parallel