torchani-step 2025.3.10
A SEAMM plug-in for TorchANI
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

======================
SEAMM TorchANI Plug-in
======================

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A SEAMM plug-in for TorchANI

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/torchani_step/index.html
* Code: https://github.com/molssi-seamm/torchani_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
=======
2024.3.10 -- Added RMSD for optimization and timing information
    * Added the RMSD between the initial and final structure for optimization.
    * Generally improved the output.
    * Added more properti4es to results that can be saved.
    * Updated installation to work with latest SEAMM installer.
      
2024.2.7 -- Bugfix: handling of configurations and gradients
    * The code handled configurations incorrectly.This has been fixed.
    * The gradients were not output correctly, causing problems in e.g the Structure
      and Thermochemistry steps.
    * Changed logging at the INFO level to DEBUG to clean up the output of geomeTRIC.
	
2024.10.15 -- Bugfix: error if used in a loop and previous directories deleted.
   * The code crashed if called with a loop in the flowchart, and the last directory of
     a previous loop iteration was deleted before running the next iteration.

2024.5.12.1 -- Fixed problem with commandline in Docker
    * There was a problem in the commandline for running TorchANI in a Docker container.
      
2024.5.12 -- Added support for Docker and for Energy Scan
    * Creating images for Docker automatically on release
    * Added the energy and gradients for output to JSON for e.g. Energy Scan
      
2023.2.28 -- Initial version!
    * Handles energy and optimization.
    * ANI-1x, ANI-1ccx, and ANI-2x models
      
2023.1.17 (2023-01-17)
    * Plug-in created using the SEAMM plug-in cookiecutter.