A SEAMM plug-in for calculating energy profiles along coordinates
Project description
SEAMM Energy Scan Plug-in
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
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.
Release history Release notifications | RSS feed
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Source Distribution
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