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

A SEAMM plug-in for calculating energy profiles along coordinates
https://github.com/molssi-seamm/energy_scan_step

Last synced: about 1 month ago
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A SEAMM plug-in for calculating energy profiles along coordinates

• Host: GitHub
• URL: https://github.com/molssi-seamm/energy_scan_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2024-05-14T13:29:23.000Z (7 months ago)
• Default Branch: main
• Last Pushed: 2024-05-23T18:20:28.000Z (7 months ago)
• Last Synced: 2024-09-29T09:34:50.651Z (3 months ago)
• Language: Python
• Size: 1.94 MB
• Stars: 0
• Watchers: 2
• 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 Energy Scan Plug-in

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

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

   :alt: GitHub pull requests

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

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

   :alt: Code Coverage

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   :target: https://github.com/molssi-seamm/energy_scan_step/security/code-scanning

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

   :alt: Documentation Status

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

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

   :alt: PyPi VERSION

A SEAMM plug-in for calculating energy profiles along coordinates

* Free software: BSD-3-Clause

* Documentation: https://molssi-seamm.github.io/energy_scan_step/index.html

* Code: https://github.com/molssi-seamm/energy_scan_step

Features

--------

* Please edit this section!

Acknowledgements

----------------

This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which

is based on the excellent Cookiecutter_.

.. _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 CHE-2136142.

.. _MolSSI: https://molssi.org

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