======================
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
=======
2024.1.19 -- 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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