======================
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.
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