fhi-aims-step 2026.3.1

A SEAMM plug-in for FHI-aims

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

• Code: https://github.com/molssi-seamm/fhi_aims_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.

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

History

2026.3.1 – Internal: switching from deprecated library pkg_resources to importlib

2024.10.31 – Added a first tutorial

• Added a first tutorial to the documentation.

2024.10.30 – Enhancements for energy/gradient drivers

• Added the standard properties for energy and gradient drivers so that aims can be used with the ThermoChemistry, Structure, and Reaction plug-ins.

• Changed defaults to make normal runs easier to set up.

2024.7.30 – Fixed issue with initialization of fhi-aims.ini

• Fixed issue with the initialization of the fhi-aims.ini file if it did not exist.

• Cleaned up the section for seamm.ini now that it no longer handles the executable.

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.