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

History

2026.9.29 – Bugfix: a missing fhi-aims.ini no longer stops the step

• Creating ~/SEAMM/fhi-aims.ini from the template failed with “No module named ‘fhi-aims_step’”, so the step could not run without the file. It is now created.

• When looking for FHI-aims on the PATH for an executor with no section in the file, the new section was written over the FHI-aims executable instead of into fhi-aims.ini. It is now written to the file.

• Added fhi-aims-step-installer, which the SEAMM Manager runs when the step is installed, to write the template for you to edit.

• The documentation describes installing with the SEAMM Manager.

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.