FireballPy User Guide#
Release: 0.6.1.dev Date: April 10, 2025
FireballPy is an ASE calculator which implements the Fireball code to perform DFT computations. As we will see during this tutorial, speed is a key feature of Fireball, which is achieved by the use of precomputed integral tables.
In this user guide we will provide a gentle introduction with examples to the various options Fireball gives us. A more detailed documentation may be found in FireballPy API. Please note that, although we will explain part of the ASE API for this tutorial, this should not be taken as a replacement for ASE reference guide which we deeply recommend reading.
Structure of the package#
The Fireball class provides an ASE compatible calculator to
perform DFT computations using ASE API.
This is possible thanks to the Fortran wrappers generated
by f2py,
which although it provides with fantastic performance it does
also come with some shortcomings which we will explore later.
Fireball calculator