- 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.