https://github.com/molssi-seamm/supercell_step

A SEAMM plug-in for building supercells of periodic systems.
https://github.com/molssi-seamm/supercell_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: about 23 hours ago
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A SEAMM plug-in for building supercells of periodic systems.

• Host: GitHub
• URL: https://github.com/molssi-seamm/supercell_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-06-09T23:55:07.000Z (over 4 years ago)
• Default Branch: main
• Last Pushed: 2023-11-05T21:58:26.000Z (about 1 year ago)
• Last Synced: 2024-11-17T17:19:06.383Z (about 2 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Homepage:
• Size: 4.55 MB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE

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README

        
==============

Supercell Step

==============

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   :alt: Updates for Dependencies

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   :alt: PyPi VERSION

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.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award OAC-1547580 and CHE-2136142.

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov