ilustrado: v0.3

ilustrado is a Python package that implements a highly-customisable massively-parallel genetic algorithm for ab initio crystal structure prediction (CSP), with a focus on mapping out compositional phase diagrams. The aim of ilustrado was to provide a method of extending CSP results generated with random structure searching (AIRSS) or extrapolating from known chemically-relevant systems (species-swapping/prototyping).

New in v0.3:

• New keyword: sandbagging. When enabled, fitness penalties will be applied to successive sampling of the same region of composition space. By default, the modifier is a multiplicative factor of 0.95 to all compositions within a hypersphere of radius 0.05.
• compute_mode='slurm' that makes use of array jobs for "infinite" horizontal scalability
• improved documentation and examples