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Version 2.0.0
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@mjwen mjwen released this 25 May 05:15
· 41 commits to master since this release
v2.0.0
4451ab8

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/
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