SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.
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Please cite the following paper:
SHRY: Application of Canonical Augmentation to the Atomic Substitution Problem, G.I. Prayogo*, A. Tirelli, K. Utimula, K. Hongo, R. Maezono, and K. Nakano*, J. Chem. Inf. Model., 62, 2909-2915 (2022), DOI:10.1021/acs.jcim.2c00389
SHRY can be obtained from PyPI
pip install shryFor Windows users, if you don't have Python already, you can try, for example, installing Python from the Microsoft store following instructions on this page.
Then install SHRY just like above within PowerShell or your favourite terminal.
pip install shryIf you want to contribute to the project, report a bug, or ask for a new feature, please raise an issue.