Metadata-Version: 2.1
Name: fhi_aims_step
Version: 2024.7.30
Summary: A SEAMM plug-in for FHI-aims
Home-page: https://github.com/molssi-seamm/fhi_aims_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,SEAMMplugin,flowchart
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Environment :: Plugins
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/x-rst
License-File: LICENSE
License-File: AUTHORS.rst
Requires-Dist: seamm
Requires-Dist: seamm-exec
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets

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

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/fhi_aims_step
   :target: https://github.com/molssi-seamm/fhi_aims_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/fhi_aims_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/fhi_aims_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/fhi_aims_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/fhi_aims_step
   :alt: Code Coverage

.. image:: https://github.com/molssi-seamm/fhi_aims_step/workflows/CodeQL/badge.svg
   :target: https://github.com/molssi-seamm/fhi_aims_step/security/code-scanning
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/fhi_aims_step/workflows/Release/badge.svg
   :target: https://molssi-seamm.github.io/fhi_aims_step/index.html
   :alt: Documentation Status

.. image:: https://img.shields.io/pypi/v/fhi_aims_step.svg
   :target: https://pypi.python.org/pypi/fhi_aims_step
   :alt: PyPi VERSION

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
=======
2024.7.30 -- Fixed issue with initialization of fhi-aims.ini
   * Fixed issue with the initialization of the fhi-aims.ini fileif it did not exist.
   * Cleaned up the section for seamm.ini now that it no longers 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.
