reaction-path-step


Namereaction-path-step JSON
Version 2024.12.14 PyPI version JSON
download
home_pagehttps://github.com/molssi-seamm/reaction_path_step
SummaryA SEAMM plugin for finding transition states and reaction paths
upload_time2024-12-15 00:51:51
maintainerNone
docs_urlNone
authorPaul Saxe
requires_pythonNone
licenseBSD-3-Clause
keywords seamm seammplugin flowchart
VCS
bugtrack_url
requirements ase molsystem numpy read-structure-step seamm seamm-ase seamm-util seamm-widgets tabulate
Travis-CI No Travis.
coveralls test coverage No coveralls.
            ===========================
SEAMM Reaction Path Plug-in
===========================

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

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

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

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

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

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

A SEAMM plugin for finding transition states and reaction paths

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/reaction_path_step/index.html
* Code: https://github.com/molssi-seamm/reaction_path_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
=======

2024.12.14 -- Enhancements to control and to output
    * Cleaned up the control parameters to make them more consistent, and updated
      defaults to better values based on experience.
    * Cleaned up the output.
      
2024.8.4 (2024-08-04)
---------------------

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

            

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