torchani-step 2025.3.10

A SEAMM plug-in for TorchANI

SEAMM TorchANI Plug-in

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.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award CHE-2136142.

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.