This section provides links to CASM tutorials written using Jupyter notebooks. Some tutorials are written to demonstrate using the CASM command line interface (CLI) ccasm and some are written to demonstrate using the CASM Python package casm-python. Notebooks can be downloaded and run locally to try using CASM and static versions showing results can be viewed online.

To setup a conda environment with all the dependencies necessary for running the tutorials, see this page.

Defining the “prim”

This tutorial demonstrates defining the primitive crystal structure and degrees of freedom (DoF) (the “prim”), initializing a CASM project, and checking prim symmetry.

The tutorial includes examples defining a prim for three types of CASM projects:

  • an configurational cluster expansion
  • a strain polynomial effective Hamiltonian
  • a coupled strain-displacement cluster expansion effective Hamiltonian.

  • CLI: view online, download

Enumerating configurations

These tutorials provide an introduction to supercells and configurations and demonstrate several methods to enumerate them, depending on the type of DoF.

Enumerating, Selecting, and Querying Supercells

Viewing Configurations With casm view and VESTA

Constructing effective Hamiltonians

Configurational Cluster Expansion Formulation

For an introduction the the cluster expansion see:

Occupation Basis Set Construction

Phase diagram construction example