semvec/pypi-packages huggingface dataset:
thermochemistry-step 2025.1.31
A SEAMM plug-in for Thermochemistry
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

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SEAMM Thermochemistry Plug-in
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   :target: https://github.com/molssi-seamm/thermochemistry_step/pulls
   :alt: GitHub pull requests

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   :target: https://github.com/molssi-seamm/thermochemistry_step/actions
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   :target: https://codecov.io/gh/molssi-seamm/thermochemistry_step
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   :target: https://github.com/molssi-seamm/thermochemistry_step/security/code-scanning
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   :target: https://molssi-seamm.github.io/thermochemistry_step/index.html
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   :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


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History
=======

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.