Change Log

v2.1.0 (2022/12/06)

Fixing inverse function bug in neighbor list, which can result in incorrect padding
Using pyproject.toml, and refactoring build and test requires

Include generated binding and testing file in the repo, instead of generating them in the setup.py file. This means each time we modify the source template file, we need to run $ python scripts/generate_all.py manually
Drop python3.6 support
Update to be compatible with kim-api-2.3.0

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/

Update setup.py to not explicitly use pip and python
Remove pybind11==2.2.3 version dependence, since the get_include() of pybind11 is fixed