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A SEAMM plug-in for calculating energy profiles along coordinates

Project description

SEAMM Energy Scan Plug-in

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A SEAMM plug-in for calculating energy profiles along coordinates

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.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.

History

2024.5.23 – Initial working version
  • Can handle scans, freezing coordinates. Is not optimized yet.

  • Produces a graph of 1- and 2-D scans

  • Creates an SDF file with the optmized points along scans, which can be viewed in the Dashboard.

2024.4.3 (2024-04-03)

  • Plug-in created using the SEAMM plug-in cookiecutter.

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