History#

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.