Create Atoms Update

AutoMapper has been updated to handle the new create atoms feature introduced in the REACTER update with LAMMPS stable version 29Sept21.

AutoMapper now has a publication that details the technical workings of the tool. Check it out!

Minor bug fixes and improvements

A small bug for writing molecule file headers snuck through with the first release and has been fixed.

A syntax bug for finding missing atoms was fixed. This is not likely to have caused problems and no maps will need to be rerun. The bug would only cause problems if mapping reactions with lots of atoms changing bonds between the pre and post reaction.

AutoMapper now prints a comment once the tool has finished running.

Improvements made to tutorial documentation and inline code comments.

Full Initial Release

This is first full release of AutoMapper for LAMMPS. The package is ready for general use and future feature updates will be sparse.