supercell-step 2021.10.14

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

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.

History

2021.2.12 (12 February 2021)

• Updated the README file to give a better description.

• Updated the short description in setup.py to work with the new installer.

• Added keywords for better searchability.

2021.2.4 (4 February 2021)

• Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.

2020.12.5 (5 December 2020)

• Added support for non-orthorhombic cells.

• Updated to be compatible with the new system classes in MolSystem.

• Internal: switching CI from TravisCI to GitHub Actions, and in the process moving documentation from ReadTheDocs to GitHub Pages where it is consolidated with the main SEAMM documentation.

0.9.1 (20 June 2020)

• Bugfix: Was not properly copying charges to the new system.

0.9 (18 June 2020)

• First release on PyPI.

• Working but only for orthorhombic cell.s