Welcome to sqsgenerator’s documentation!#
Highlights#
Easy integration with popular frameworks such as ase, pymatgen and pyiron
Monte-Carlo and systematic approach to compute optimal atomic configuration
Carefully hand-crafted low-level C++ routines, for efficient calculation of short-range-order
OpenMP parallelized by default, with additional support for MPI parallelization
Light dependency footprint
Intuitive to use
Command line interface
Simple to use Python API
I would highly, appreciate, if you cite our article in case you use the
software in your research. Here is the BibTeX entry. Many thanks in advance =)