History

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.