Supercell Step

A SEAMM plug-in for building supercells of periodic systems.

• Free software: BSD-3-Clause
• Documentation: https://molssi-seamm.github.io/supercell_step/index.html
• Code: https://github.com/molssi-seamm/supercell_step

Features

• Currently only accepts na, nb, and nc, the numbers of cells in the three directions.
• To do:
  • Create a supercell with a minimum dimension, e.g. 10 Å.
  • Create orthorhombic cells from hexagonal ones.
  • Build using the primitive cell rather than conventional.

Acknowledgements

This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.