History

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.