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.

Fixed problem with commandline in Docker

• There was a problem in the commandline for running TorchANI in a Docker container.

Added support for Docker and Energy Scan

• Creating images for Docker automatically on release
• Added the energy and gradients for output to JSON for e.g. Energy Scan

Initial working release!

• Handles energy and optimization.
• ANI-1x, ANI-1ccx, and ANI-2x models