Metadata-Version: 2.1
Name: gaussian_step
Version: 2024.6.5
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
Requires-Dist: cclib
Requires-Dist: seamm
Requires-Dist: seamm-exec
Requires-Dist: seamm-util
Requires-Dist: seamm-widgets
Requires-Dist: tabulate

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

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

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   :target: https://github.com/molssi-seamm/gaussian_step/actions
   :alt: Build Status

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   :target: https://codecov.io/gh/molssi-seamm/gaussian_step
   :alt: Code Coverage

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   :target: https://github.com/molssi-seamm/gaussian_step/security/code-scanning
   :alt: Code Quality

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   :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
=======
2024.6.5: Cleaned up logging from code.
    * The logging was a bit aggressive, so moved most logging down to the debug
      level. This will make the output of e.g. geomeTRIC more readable.
      
2024.5.31: Added optimization of transition states, and...
    * Corrected implementation of composite methods (Gn, CBS-x) to handle optimization.
    * Added target of the optimization to allow transition states and saddle points.
    * Corrected a bug in handling the maximum number of optimization steps.
    * Corrected bug determining if optimization completed properly.
    * Corrected bug handling the composite method results.
      
2024.5.27: Added number of optimization steps to results
    * Added the number of steps for the optimizations to the results that can be output
      to tables, variables, etc.
      
2024.5.8 General enhancements
    * Updated to new calculation handling, with ~/SEAMM/gaussian.ini controlling access
      to the installed version of Gaussian on the machine.
    * Added energy and gradients to results to support general use in e.g. energy scans.

2024.1.19: Switched to new way to run Gaussian, added option to just write input file
    * Switched to using the new way to run executables, which supports containers.
    * Added an option to just write the input file, without running
      Gaussian. This is useful for debugging, and for running Gaussian
      on a remote server.

2023.10.25 Bug fixes: variable for functional, and parsing FChk file
    * Fixed a problem with handling the functional if it was a variable rather than a
      specific functional.
    * Fixed a problem parsing the FChk file. For exponents > 99 the FORTRAN format used
      in Gaussian grops the "E", resulting in numbers like 0.947-104 that caused a
      problem when trying to read them.
      
2023.10.22 Bug fixes: orbital plots and output
    * The plots of the HOMO and LUMO were shifted by one orbital due to some code
      counting from 1 and other, from 0. Sigh.
    * The output to Job.out was inadvertently truncated.

2023.10.7 Added structure file for plots of density and orbitals.
    * Always write the current structure as 'structure.sdf' in the directory where the
      cube files for orbitals and densities are written. The Dashboard picks up this
      file to render the structure along with the surfaces.
      
2023.9.27 Added composite and other methods, DFT functionals
    * Now support HF, DFT, MP4, CCD & CCSD, CBS-x, and Gn methods
    * Added PBE, PBE-98, PBE0, and HSE06 functionals
    * Added analysis of HOMO/LUMO gap energy
    * Added plotting of orbitals and densities
    * Added otuput of atomic charges and spins, and placing them on the configuration.
    * Added ability to control the system/configuration update

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.
