Metadata-Version: 2.1
Name: mopac-step
Version: 2022.3.1
Summary: A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
Home-page: https://github.com/molssi-seam/mopac_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
Keywords: SEAMM,plug-in,flowchart,forcefield,MOPAC,semiempirical,orbitals
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
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 MOPAC plug-in
===================

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   :target: https://github.com/molssi-seamm/mopac_step/pulls
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   :target: https://github.com/molssi-seamm/mopac_step/actions
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   :target: https://codecov.io/gh/molssi-seamm/mopac_step
   :alt: Code Coverage

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   :target: https://lgtm.com/projects/g/molssi-seamm/mopac_step/context:python
   :alt: Code Quality

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   :target: https://molssi-seamm.github.io/mopac_step/index.html
   :alt: Documentation Status

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   :target: https://pyup.io/repos/github/molssi-seamm/mopac_step/
   :alt: Updates for Dependencies

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

A SEAMM plug-in to setup, run and analyze semiempirical calculations
with MOPAC.

This plug-in provides a graphical user interface (GUI) for setting up
and running simulations using the semiempirical quantum chemistry code
MOPAC_.

* Free software: BSD license
* Documentation: https://molssi-seamm.github.io/mopac_step/index.html
* Code: https://github.com/molssi-seamm/mopac_step

.. _MOPAC: http://openmopac.net

Features
--------

* Single-point energies
* Structural optimization
* IR and Raman vibrational frequencies
* Temperature dependent thermodynamic functions
* Results can be stored in flowchart variables or tables_.

.. _tables: https://molssi-seamm.github.io/table_step/index.html

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


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

2021.2.11 (11 February 2021)
----------------------------

* Updated the README file to give a better description.
* Updated the short description in setup.py to work with the new installer.
* Added keywords for better searchability.

2021.2.4 (4 February 2021)
--------------------------

* Updated for compatibility with the new system classes in MolSystem
  2021.2.2 release.

2020.12.5 (5 December 2020)
---------------------------

* Internal: switching CI from TravisCI to GitHub Actions, and in the
  process moving documentation from ReadTheDocs to GitHub Pages where
  it is consolidated with the main SEAMM documentation.

2020.11.2 (2 November 2020)
---------------------------

* Updated to be compatible with the new command-line argument
  handling.

2020.10.7 (7 October 2020)
----------------------------

* Updated to handle citations using the new framework.

2020.9.29 (29 September 2020)
-----------------------------

* Updated to be compatible with the new system classes in MolSystem.

2020.8.1 (1 August 2020)
------------------------

* Fixed bug caused by coordinates being strings, not numbers, in some
  cases.

2020.7.0 (23 July 2020)
-----------------------

* Improved the text output when running.

0.9 (15 April 2020)
-------------------

* General bug fixes and cleanup of the code.

0.7.0 (17 December 2019)
------------------------

* Consolidating minor changes and making a uniform release at year's
  end.

0.5.1 (29 August 2019)
----------------------

* First version that runs correctly and generates output.

0.2.0 (13 August 2019)
----------------------

* First release on PyPI.


