======================
SEAMM FHI-aims Plug-in
======================
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.. image:: https://img.shields.io/pypi/v/fhi_aims_step.svg
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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_.
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.
.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
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.
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