Metadata-Version: 2.4
Name: energy_scan_step
Version: 2025.8.5
Summary: A SEAMM plug-in for calculating energy profiles along coordinates
Home-page: https://github.com/molssi-seamm/energy_scan_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: geometric
Requires-Dist: numpy
Requires-Dist: rdkit
Requires-Dist: read-structure-step
Requires-Dist: seamm
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 Energy Scan Plug-in
=========================

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

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

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

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

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

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

A SEAMM plug-in for calculating energy profiles along coordinates

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/energy_scan_step/index.html
* Code: https://github.com/molssi-seamm/energy_scan_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
=======
2025.8.5 -- Bugfix: not correclty naming the configurations in the scan
   * The code did not correctly name the configurations generated during a scan, so
     their names were None.

2025.5.7 -- Enhancement to continue if minimization does not converge
   * Continue even if the minimization does not fully converge, as sometimes seems to be
     the case.
     
2025.4.11 -- Enhancements to allow repeated points
   * Allows the path to have repeated points, which is useful to e.g. go forwards and
     backawards to see the hysteresis.
     
2025.4.1 -- Bugfix: Error handling the coordinates in some cases
   * There was an error in handling the coordinates created by changes in the RDKit module
     in molsystem. This fixes it.
   * The incorrect logger was used for debugging.
   * Small format updates to due to changes in the code formatting rules in black.
     
2024.12.14 -- Cleanup! Reasonable working version.

2024.5.23 -- Initial working version
   * Can handle scans, freezing coordinates. Is not optimized yet.
   * Produces a graph of 1- and 2-D scans
   * Creates an SDF file with the optmized points along scans, which can be viewed in
     the Dashboard.

2024.4.3 (2024-04-03)
---------------------

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