set-cell-step 2021.10.14

A SEAMM plug-in for setting the periodic (unit) cell.

SEAMM Set Cell Plug-in

A SEAMM plug-in for setting the periodic (unit) cell.

• Free software: BSD-3-Clause

• Documentation: https://molssi-seamm.github.io/set_cell_step/index.html

• Code: https://github.com/molssi-seamm/set_cell_step

Features

• Setting the cell parameters

  • Explicitly.

  • To a given volume or density.

  • Uniformly expanding or contracting the cell.

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)

• 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.

2020.11.13 (13 November 2020)

• First release on PyPI.