README

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.

Important Notice

This is an obsolete GitHub repository. Please visit a new GitHub repository.

How to cite

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

Installation

SHRY can be obtained from PyPI

pip install shry

For Windows Users

For 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 shry

Contributing to the project

If you want to contribute to the project, report a bug, or ask for a new feature, please raise an issue.