A SEAMM plug-in for building supercells of periodic systems.
Project description
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
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
2023.11.5 – Updated to handle symmetry in systems
- 2021.2.12 –
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 –
Updated for compatibility with the new system classes in MolSystem 2021.2.2 release.
- 2020.12.5 –
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 cells
Project details
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