Metadata-Version: 2.1
Name: gaussian-step
Version: 2023.2.26.1
Summary: A SEAMM plugin for A SEAMM plug-in for Gaussian
Home-page: https://github.com/molssi-seamm/gaussian_step
Author: Paul Saxe
Author-email: psaxe@vt.edu
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

======================
SEAMM Gaussian Plug-in
======================

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

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

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

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

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

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

A SEAMM plug-in for A SEAMM plug-in for Gaussian

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/gaussian_step/index.html
* Code: https://github.com/molssi-seamm/gaussian_step

Features
--------

* Please edit this section!

Acknowledgements
----------------

This package was created with Cookiecutter_ and the
`molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _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 ACI-1547580

.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
History
=======

2023.2.26.1 Moved Gaussian output to output.txt
    * Capturing stdout prevent users from seeing the output during a calculation.
      This fixes that.
      
2023.2.26 Initial version with energy and optimization 
    * Support running the energy or optimization with HF, DFT, MP2 and MP3 though
      testing has not yet been thorough.
    * The DFT functional supported are at the moment limited.
      
2023.2.24
    * Plug-in created using the SEAMM plug-in cookiecutter.
