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
- 2025.6.25.1 – Bugfix: fixed crash caused by gradients.
The addition of the gradients to the atom data caused a crash when expanding the cell. Since it doesn’t obviously make sense to expand the gradients, they are ignored when building a supercell.
2025.6.25 – Bugfix: avoid lowering symmetry for P1 systems.
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
1 maintainer
Metadata
1 maintainer
Release files for supercell-step 2025.6.25.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| supercell_step-2025.6.25.1.tar.gz | 283.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| supercell_step-2025.6.25.1-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details |
Total release size: 296.7 kB
Release files / supercell_step-2025.6.25.1.tar.gz
| Download URL | supercell_step-2025.6.25.1.tar.gz |
|---|---|
| Size | 283.3 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Release files / supercell_step-2025.6.25.1-py2.py3-none-any.whl
| Download URL | supercell_step-2025.6.25.1-py2.py3-none-any.whl |
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| Size | 13.4 kB |
| Tags | Python 2 Python 3 |
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