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

A SEAMM plug-in for setting the periodic (unit) cell.
https://github.com/molssi-seamm/set_cell_step

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

Last synced: 28 days ago
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A SEAMM plug-in for setting the periodic (unit) cell.

• Host: GitHub
• URL: https://github.com/molssi-seamm/set_cell_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-11-13T20:58:25.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2023-08-09T14:22:19.000Z (over 1 year ago)
• Last Synced: 2024-11-24T12:16:49.519Z (about 2 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Homepage:
• Size: 2.79 MB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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README

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

SEAMM Set Cell Plug-in

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

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   :target: https://github.com/molssi-seamm/set_cell_step/pulls

   :alt: GitHub pull requests

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   :target: https://github.com/molssi-seamm/set_cell_step/actions

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   :target: https://codecov.io/gh/molssi-seamm/set_cell_step

   :alt: Code Coverage

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   :target: https://lgtm.com/projects/g/molssi-seamm/set_cell_step/context:python

   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/set_cell_step/workflows/Documentation/badge.svg

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

   :alt: Documentation Status

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   :target: https://pyup.io/repos/github/molssi-seamm/set_cell_step/

   :alt: Updates for Dependencies

.. image:: https://img.shields.io/pypi/v/set_cell_step.svg

   :target: https://pypi.python.org/pypi/set_cell_step

   :alt: PyPi VERSION

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.

.. _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