materialsmodeling/icet repository overview

icet is a tool for the construction and sampling of alloy cluster expansions. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide⁠.

Using the images in this repository icet can be run in several different ways. To launch an interactive Python session

docker run -it -v $PWD:/data materialsmodeling/icet

Here, the current directory has been mounted in order to enable reading from and writing data to disk during the session.

One can also run scripts directly via

docker run -it -v $PWD:/data materialsmodeling/icet my-script.py