This release is not backward compatible.
- Remove the manual memory management. There is no need to destroy the KIM-API
objects in Python explicitly. By using smart pointers with custom deleters,
Python controls the ownership of newly created objects, and the garbage
collector module is tracking their status.
- The interface is updated, and no error message returns from the KIM-API to the
users. It throws a RuntimeError exception with a print indicating what went
wrong in case of an error.
- Input and return arguments are now in lower case.
- Methods are provided with a docstring explaining the purpose.
- NeighList module is updated. One uses NeighList() class to create an instance
of the NeighList object and calls its methods.
- Find example usage at kimpy/examples/