===============================
SEAMM Geometry Analysis Plug-in
===============================
.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/geometry_analysis_step
:target: https://github.com/molssi-seamm/geometry_analysis_step/pulls
:alt: GitHub pull requests
.. image:: https://github.com/molssi-seamm/geometry_analysis_step/workflows/CI/badge.svg
:target: https://github.com/molssi-seamm/geometry_analysis_step/actions
:alt: Build Status
.. image:: https://codecov.io/gh/molssi-seamm/geometry_analysis_step/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/geometry_analysis_step
:alt: Code Coverage
.. image:: https://github.com/molssi-seamm/quickmin_step/workflows/CodeQL/badge.svg
:target: https://github.com/molssi-seamm/quickmin_step/security/code-scanning
:alt: Code Quality
.. image:: https://github.com/molssi-seamm/geometry_analysis_step/workflows/Documentation/badge.svg
:target: https://molssi-seamm.github.io/geometry_analysis_step/index.html
:alt: Documentation Status
.. image:: https://img.shields.io/pypi/v/geometry_analysis_step.svg
:target: https://pypi.python.org/pypi/geometry_analysis_step
:alt: PyPi VERSION
A SEAMM plug-in for analysis of the geometry of particularly small molecules
* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/geometry_analysis_step/index.html
* Code: https://github.com/molssi-seamm/geometry_analysis_step
Features
--------
The Geometric Analysis plug-in provides the following functionality:
#. Generating lists of all valence terms -- bonds, angles, dihedrals, and
out-of-planes -- plus their value for the current structure. This functionality
relies on the description of the bonds in the structure.
#. Creating lists of terms and their values as specified in the input. Note that in
this case the atoms do not need to be connected by bonds in the structure.
#. Printing the tables of results to the output.
#. Outputing the data to one or more tables.
#. Storing the data in the internal SEAMM database.
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
=======
2025.2.9 -- Added bond lengths, angles, etc. to results
* This allows them to be saved to variables, JSON, etc. for external analysis or use
in the flowchart.
2022.12.24 (2022-12-24)
-----------------------
* Plug-in created using the SEAMM plug-in cookiecutter.
Raw data
{
"_id": null,
"home_page": "https://github.com/molssi-seamm/geometry_analysis_step",
"name": "geometry-analysis-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/d3/dc/a37054308de4d3b3d5d620f90f4601221821901a584f419c620c79abbb98/geometry_analysis_step-2025.2.9.tar.gz",
"platform": "Linux",
"description": "===============================\nSEAMM Geometry Analysis Plug-in\n===============================\n\n.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/geometry_analysis_step\n :target: https://github.com/molssi-seamm/geometry_analysis_step/pulls\n :alt: GitHub pull requests\n\n.. image:: https://github.com/molssi-seamm/geometry_analysis_step/workflows/CI/badge.svg\n :target: https://github.com/molssi-seamm/geometry_analysis_step/actions\n :alt: Build Status\n\n.. image:: https://codecov.io/gh/molssi-seamm/geometry_analysis_step/branch/master/graph/badge.svg\n :target: https://codecov.io/gh/molssi-seamm/geometry_analysis_step\n :alt: Code Coverage\n\n.. image:: https://github.com/molssi-seamm/quickmin_step/workflows/CodeQL/badge.svg\n :target: https://github.com/molssi-seamm/quickmin_step/security/code-scanning\n :alt: Code Quality\n\n.. image:: https://github.com/molssi-seamm/geometry_analysis_step/workflows/Documentation/badge.svg\n :target: https://molssi-seamm.github.io/geometry_analysis_step/index.html\n :alt: Documentation Status\n\n.. image:: https://img.shields.io/pypi/v/geometry_analysis_step.svg\n :target: https://pypi.python.org/pypi/geometry_analysis_step\n :alt: PyPi VERSION\n\nA SEAMM plug-in for analysis of the geometry of particularly small molecules\n\n* Free software: BSD-3-Clause\n* Documentation: https://molssi-seamm.github.io/geometry_analysis_step/index.html\n* Code: https://github.com/molssi-seamm/geometry_analysis_step\n\nFeatures\n--------\n\nThe Geometric Analysis plug-in provides the following functionality:\n\n #. Generating lists of all valence terms -- bonds, angles, dihedrals, and\n out-of-planes -- plus their value for the current structure. This functionality\n relies on the description of the bonds in the structure.\n #. Creating lists of terms and their values as specified in the input. Note that in\n this case the atoms do not need to be connected by bonds in the structure.\n #. Printing the tables of results to the output.\n #. Outputing the data to one or more tables.\n #. Storing the data in the internal SEAMM database.\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=======\n2025.2.9 -- Added bond lengths, angles, etc. to results\n * This allows them to be saved to variables, JSON, etc. for external analysis or use\n in the flowchart.\n\n2022.12.24 (2022-12-24)\n-----------------------\n\n* Plug-in created using the SEAMM plug-in cookiecutter.\n",
"bugtrack_url": null,
"license": "BSD-3-Clause",
"summary": "A SEAMM plug-in for analysis of the geometry of particularly small molecules",
"version": "2025.2.9",
"project_urls": {
"Homepage": "https://github.com/molssi-seamm/geometry_analysis_step"
},
"split_keywords": [
"seamm",
" seammplugin",
" flowchart"
],
"urls": [
{
"comment_text": null,
"digests": {
"blake2b_256": "433ff4e0c56eb4683ebc80e5bda9f108c6df3592dae8af342c838f16158de93d",
"md5": "fd317fce63216b80c892058555e8d31b",
"sha256": "5cb1128512b95a04008cc4f17020131c80ca097f8a3e584da37d19fc7215b733"
},
"downloads": -1,
"filename": "geometry_analysis_step-2025.2.9-py2.py3-none-any.whl",
"has_sig": false,
"md5_digest": "fd317fce63216b80c892058555e8d31b",
"packagetype": "bdist_wheel",
"python_version": "py2.py3",
"requires_python": null,
"size": 23088,
"upload_time": "2025-02-09T11:41:37",
"upload_time_iso_8601": "2025-02-09T11:41:37.660616Z",
"url": "https://files.pythonhosted.org/packages/43/3f/f4e0c56eb4683ebc80e5bda9f108c6df3592dae8af342c838f16158de93d/geometry_analysis_step-2025.2.9-py2.py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": null,
"digests": {
"blake2b_256": "d3dca37054308de4d3b3d5d620f90f4601221821901a584f419c620c79abbb98",
"md5": "6c1c024f35dc46e9880d164b0a84b62d",
"sha256": "be2192f7374ab7aeec22a1590f3ee45b441285c12c175ab433911ef7dc63fd78"
},
"downloads": -1,
"filename": "geometry_analysis_step-2025.2.9.tar.gz",
"has_sig": false,
"md5_digest": "6c1c024f35dc46e9880d164b0a84b62d",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 1458482,
"upload_time": "2025-02-09T11:41:41",
"upload_time_iso_8601": "2025-02-09T11:41:41.594480Z",
"url": "https://files.pythonhosted.org/packages/d3/dc/a37054308de4d3b3d5d620f90f4601221821901a584f419c620c79abbb98/geometry_analysis_step-2025.2.9.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-02-09 11:41:41",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "molssi-seamm",
"github_project": "geometry_analysis_step",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"requirements": [
{
"name": "numpy",
"specs": []
},
{
"name": "pandas",
"specs": []
},
{
"name": "seamm",
"specs": []
},
{
"name": "tabulate",
"specs": []
}
],
"lcname": "geometry-analysis-step"
}
JSON
