Updated version of fes-ml 0.2, which includes the following changes:
- Added support for associating modifications with alchemical groups, enabling more complex transformations. Users can now define multiple alchemical groups that can be transformed independently. This is particularly useful when applying different transformations to distinct regions of a system, or when using multiple instances of the same modification type for the same group of atoms (e.g., transforming one set of LJ parameters into another). (#15)
- LJSoftCore now applies Tang–Toennies damping when only the long-range term is used. (#15)
- Various other miscellaneous code updates and improvements. (#15)