A SEAMM plug-in for FHI-aims
Project description
SEAMM FHI-aims Plug-in
A SEAMM plug-in for FHI-aims
Free software: BSD-3-Clause
Documentation: https://molssi-seamm.github.io/fhi_aims_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
- 2024.1.19 – Enhancements, but still debugging symmetry
Added ability to write out the input file and not run FHI-aims
Check if the calculation has been run, and don’t rerun FHI-aims
Switched to new method of executing background jobs that supports containers.
- 2023.9.8 – Initial version
Plug-in created using the SEAMM plug-in cookiecutter.
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