Welcome to SHRY’s documentation

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.

Installation

SHRY is available via PyPI (pending)

pip install shry

Development

Installing from source

git clone https://github.com/giprayogo/SHRY.git
cd SHRY
pip install .

Contents

• How to use
  • Editing CIF file
  • Using SHRY option to create partial occupation
  • Check total symmetry-inequivalent structures
  • More command line options
    • Creating supercell
    • Disorder only
    • Other options
• Using SHRY as a Python module
  • Basic function
  • Enumlib equivalent
  • Advanced use
    • LabeledStructure
    • Saving substitutor instance