Metadata-Version: 2.1
Name: mopac-step
Version: 2023.7.24
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
Requires-Dist: molsystem
Requires-Dist: psutil
Requires-Dist: requests
Requires-Dist: seamm
Requires-Dist: tabulate

===================
SEAMM MOPAC plug-in
===================

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   :target: https://github.com/molssi-seamm/mopac_step/pulls
   :alt: GitHub pull requests

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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://github.com/molssi-seamm/mopac_step/security/code-scanning
   :alt: Code Quality

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

.. 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
=======
2023.7.24 -- Bugfix in Lewis structure with bond orders
  * Major issue in getting the bonds from the Lewis structure where the atoms and bond
    orders were mixed up.
    
2023.6.5 -- Bugfix working around MOPAC problem
  * MOPAC is not consistent about putting end of file and end of program markers in the
    AUX file. This caused carashed in SEAMM, which this fixes until MOPAC can be
    corrected.
    
2023.4.24 -- Bugfixes for Lewis structure
  * Correctly handle periodic systems in Lewis structure.
  * Fixed and issue with the Lewis structure GUI not displaying all the widgets.
    
2023.3.31 -- Bugfix
  Lewis structure could reference a variable before it was set, and crash.
  
2023.3.15 -- Bugfix
  A copy of the input and output files for MOPAC was inadvertently written to the main
  job directory. This has been fixed.
  
2023.2.13 -- Added Lewis Structure step
  Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot
  structure. This step also allows assigning the bonds of the system using either the
  connectivity or the Lewis structure.
  
2022.11.18 -- Printing spins on atoms
  Fixed an oversight that preventing printing spins on the atoms, and storing them on
  the structure. Also increased the precision of the AUX file so have coordinates to
  seven decimals, which should maintain symmetry better.
  
2022.11.4 -- Added ForceConstant substep
  Calculates and writes the Hessian (force constant) matrix to disk. Works for both
  molecular and periodic systems, and provides an option to control which parts of the
  Hessian matrix are written. Defaults to the full matrix. Also provides options to
  control the units of the output, with default of N/m for the atom block of the
  Hessian as well as the atom-cell off-diagonal block, and GPa for the cell block.

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.
