BIGMAP AI Cluster Expansion Exercises

This repository contains the execises for the 2022 BIG-MAP AI workshop on Cluster Expansion.

Software Installation

All of the exercises will be done using Python within a Jupyter notebook.

The CLEASE package will be used (source) for the cluster expansion models. The package is installable via pip, but requires a C++ compiler. This is generally not an issue on mac and linux, but usually is a little more difficult on Windows. Therefore, we recommend installing clease via anaconda if you're on windows, see below.

Installation via pip

If you already have a python environment and a c++ compiler, you can install CLEASE via pip. we always recommend setting up a separate virutal environment before installing. From a terminal, do:

# Note, this is optional
python -m venv myenv
source activate myenv/bin/activate

Then install the required software:

pip install clease pandas tqdm jupyter

You can verify that clease is installed by running the command

clease --version

which should say clease, version 0.10.8 (or higher).

Installation via conda

Miniconda can be installed from here, which is our recommended version of anaconda.

Once that has been installed, open a new terminal. Note, on windows, you will now have a special anaconda terminal which you can use. In the new terminal, create a new virtual environment and install the software:

conda create -n myenv -y python=3.9                         # Create a new virtual venv named "myenv"
conda activate myenv                                        # Activate the new environment
conda install -y -c conda-forge clease pandas tqdm jupyter  # Install the required python packages

You can verify that clease is installed by running the command

clease --version

which should say clease, version 0.10.8 (or higher).

Running the exercises

First, if you didn't already download the exercises, we need to get them. We do this using git. From your terminal, fetch the exercises using git (if you're using conda, and it doesn't recognize the git command, do conda install git)

git clone https://github.com/atygesen/bigmap_clease_workshop.git

And then enter the new folder:

cd bigmap_clease_workshop

and finally, launch a new Jupyter notebook:

jupyter notebook

If you need to update your reposotory, e.g. due to any changes or updates to the exercises, go into the git repository and do

git pull