semvec/pypi-packages huggingface dataset:
fhi-aims-step 2024.10.31
A SEAMM plug-in for FHI-aims
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

======================
SEAMM FHI-aims Plug-in
======================

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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.