Version 2.1.1

What's Changed

Bug Fixes 🐛

• Use kim-api in publish by @mjwen in #22
• Fix publish actions by @mjwen in #23

Enhancements 🛠

• Use conda-forge kim-api for GH testing by @mjwen in #20

New Contributors

• @dependabot made their first contribution in #21

Full Changelog: v2.1.0...v2.1.1

Version 2.1.0

• Fixing inverse function bug in neighbor list, which can result in incorrect padding (#18)
• Using pyproject.toml, and refactoring build and test requires (#17)

Version 2.0.1

• 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

Version 2.0.0

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/

Version 1.0.0

• update to support kim-api v2.2.1
• kimpy is stable now and update version to v1.0.0

Version 0.3.4

• Remove the support for Python 2x
• Update the interface to support the latest kim-api version 2.2.0
• Set the subprocess call to use the correct Python executable
• Clean up the C++ interface and address several bugs when using new GCC or CLANG compilers
• Add GitHub Actions to automate the workflow

From PR #4, thanks to @yafshar

Version 0.3.3

• 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

Version 0.3.2

• Support kim-api v2.1.3

Version 0.3.1

Remove simulator_models.py, which duplicates the functionality of SimulatorModel from the API

Version 0.3.0

• Update to support kim-api v2.1.2 with collections and simulator model
• Add examples to use collections and simulator model
• Add name annotation for all arguments
• Format source using black and clang-format