Metadata-Version: 2.4
Name: thermochemistry_step
Version: 2026.3.1
Summary: A SEAMM plug-in for Thermochemistry
Home-page: https://github.com/molssi-seamm/thermochemistry_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: ase
Requires-Dist: molsystem
Requires-Dist: numpy
Requires-Dist: seamm
Requires-Dist: seamm_ase
Requires-Dist: seamm_util
Requires-Dist: seamm_widgets
Requires-Dist: tabulate
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: keywords
Dynamic: license
Dynamic: license-file
Dynamic: platform
Dynamic: requires-dist
Dynamic: summary

=============================
SEAMM Thermochemistry Plug-in
=============================

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

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

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

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

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

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

A SEAMM plug-in for Thermochemistry

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/thermochemistry_step/index.html
* Code: https://github.com/molssi-seamm/thermochemistry_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
=======
2026.3.1 -- Internal: switching from deprecated library pkg_resources to importlib

2025.1.31: Add properties and other results.
    * Added ZPE, H, G, S, P, T, number of saddle point modes, and the transition states
      frequency (for transition states) to the results.
      
2024.12.22: First real release.

2024.10.17 (2024-10-17)
-----------------------

* Plug-in created using the SEAMM plug-in cookiecutter.
