Metadata-Version: 2.4
Name: energy_scan_step
Version: 2026.9.25
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
=======
2026.9.25 -- Bugfix: the Energy Scan step failed to load on Python 3.12 outside conda
    * The 2026.3.1 release, which replaced the deprecated ``pkg_resources`` module
      with ``importlib``, never reached PyPI because its publishing run failed, so
      installations still had the 2025.8.20 code. In an environment without
      setuptools (a plain venv, for example) that version failed to import with
      ``No module named 'pkg_resources'`` and the step was missing from the
      flowchart editor. This release publishes the fix.

2026.3.1 -- Internal: switching from deprecated library pkg_resources to importlib

2025.8.20 -- Improved the graphs and added spins to them if available.
   * Added the ability to output graphs to one or more of the following formats: html,
     png, webp, svg, or pdf.
   * Capture the spin values, S**2 and the projected S**2, if captured by the quantum
     code, and add them to the graphs.
   * Fixed an issue if the two atoms in a bond scan were not actually bonded.

2025.8.6 -- Allows the values defining the scans to be variables.
   * This enhancement allows the variables defining the scan or frozen coordinate to be
     variables as well as static values.

2025.8.5 -- Bugfix: not correctly 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.
