===========================
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.
Raw data
{
"_id": null,
"home_page": "https://github.com/molssi-seamm/reaction_path_step",
"name": "reaction-path-step",
"maintainer": null,
"docs_url": null,
"requires_python": null,
"maintainer_email": null,
"keywords": "SEAMM, SEAMMplugin, flowchart",
"author": "Paul Saxe",
"author_email": "psaxe@molssi.org",
"download_url": "https://files.pythonhosted.org/packages/1f/bc/5eec0ee1ea54edd75626b84f3237607a7273ee38be1a4801438123e042c4/reaction_path_step-2024.12.14.tar.gz",
"platform": "Linux",
"description": "===========================\nSEAMM Reaction Path Plug-in\n===========================\n\n.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/reaction_path_step\n :target: https://github.com/molssi-seamm/reaction_path_step/pulls\n :alt: GitHub pull requests\n\n.. image:: https://github.com/molssi-seamm/reaction_path_step/workflows/CI/badge.svg\n :target: https://github.com/molssi-seamm/reaction_path_step/actions\n :alt: Build Status\n\n.. image:: https://codecov.io/gh/molssi-seamm/reaction_path_step/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/molssi-seamm/reaction_path_step\n :alt: Code Coverage\n\n.. image:: https://github.com/molssi-seamm/reaction_path_step/workflows/CodeQL/badge.svg\n :target: https://github.com/molssi-seamm/reaction_path_step/security/code-scanning\n :alt: Code Quality\n\n.. image:: https://github.com/molssi-seamm/reaction_path_step/workflows/Release/badge.svg\n :target: https://molssi-seamm.github.io/reaction_path_step/index.html\n :alt: Documentation Status\n\n.. image:: https://img.shields.io/pypi/v/reaction_path_step.svg\n :target: https://pypi.python.org/pypi/reaction_path_step\n :alt: PyPi VERSION\n\nA SEAMM plugin for finding transition states and reaction paths\n\n* Free software: BSD-3-Clause\n* Documentation: https://molssi-seamm.github.io/reaction_path_step/index.html\n* Code: https://github.com/molssi-seamm/reaction_path_step\n\nFeatures\n--------\n\n* Please edit this section!\n\nAcknowledgements\n----------------\n\nThis package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which\nis based on the excellent Cookiecutter_.\n\n.. _Cookiecutter: https://github.com/audreyr/cookiecutter\n.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin\n\nDeveloped by the Molecular Sciences Software Institute (MolSSI_),\nwhich receives funding from the `National Science Foundation`_ under\naward CHE-2136142.\n\n.. _MolSSI: https://molssi.org\n.. _`National Science Foundation`: https://www.nsf.gov\n\n\n=======\nHistory\n=======\n\n2024.12.14 -- Enhancements to control and to output\n * Cleaned up the control parameters to make them more consistent, and updated\n defaults to better values based on experience.\n * Cleaned up the output.\n \n2024.8.4 (2024-08-04)\n---------------------\n\n* Plug-in created using the SEAMM plug-in cookiecutter.\n",
"bugtrack_url": null,
"license": "BSD-3-Clause",
"summary": "A SEAMM plugin for finding transition states and reaction paths",
"version": "2024.12.14",
"project_urls": {
"Homepage": "https://github.com/molssi-seamm/reaction_path_step"
},
"split_keywords": [
"seamm",
" seammplugin",
" flowchart"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "e872977afe3e0a1aa337cf7b1450319b654281a9cfdcec315e5050932c9bdcc6",
"md5": "20e80c3ee87a5da68659b9dec41191eb",
"sha256": "2acee1219b3a90be17a00e86bdfe19e4d7d6c0eda4ecd60ac905a30f1953cc06"
},
"downloads": -1,
"filename": "reaction_path_step-2024.12.14-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "20e80c3ee87a5da68659b9dec41191eb",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": null,
"size": 28825,
"upload_time": "2024-12-15T00:51:48",
"upload_time_iso_8601": "2024-12-15T00:51:48.941023Z",
"url": "https://files.pythonhosted.org/packages/e8/72/977afe3e0a1aa337cf7b1450319b654281a9cfdcec315e5050932c9bdcc6/reaction_path_step-2024.12.14-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "1fbc5eec0ee1ea54edd75626b84f3237607a7273ee38be1a4801438123e042c4",
"md5": "4e6d18c6236bb88856dc3bb50d0042c4",
"sha256": "76eac90faa874c152b37d8c2f8b27a6536a97995b2501d9da3b8cd236ee4f86b"
},
"downloads": -1,
"filename": "reaction_path_step-2024.12.14.tar.gz",
"has_sig": false,
"md5_digest": "4e6d18c6236bb88856dc3bb50d0042c4",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 316680,
"upload_time": "2024-12-15T00:51:51",
"upload_time_iso_8601": "2024-12-15T00:51:51.218085Z",
"url": "https://files.pythonhosted.org/packages/1f/bc/5eec0ee1ea54edd75626b84f3237607a7273ee38be1a4801438123e042c4/reaction_path_step-2024.12.14.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-12-15 00:51:51",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "molssi-seamm",
"github_project": "reaction_path_step",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [
{
"name": "ase",
"specs": []
},
{
"name": "molsystem",
"specs": []
},
{
"name": "numpy",
"specs": []
},
{
"name": "read-structure-step",
"specs": []
},
{
"name": "seamm",
"specs": []
},
{
"name": "seamm-ase",
"specs": []
},
{
"name": "seamm-util",
"specs": []
},
{
"name": "seamm-widgets",
"specs": []
},
{
"name": "tabulate",
"specs": []
}
],
"lcname": "reaction-path-step"
}