Resolve "Return ASE Atoms from ClusterSpace.get_primitive_structure()"

Magnus Rahmrequested to merge
155-return-ase-atoms-from-clusterspace-get_primitive_structure into master

Description

ClusterSpace.get_primitive_structure() was made private (ClusterSpace._get_primitive_structure()) since general user will not be interested in obtaining the icet Structure object. Instead, a property primitive_structure was added that returns an ASE Atoms object, so that can now be accessed via cs.primitive_structure.

Comments

I'm not sure that the solution is entirely pythonic. Please review that carefully. In particular, does it make sense to have an underscore in _get_primtitive_structure in PyBinding.cpp?

Summary of changes

  • Property primitive_structure in icet/core/cluster_space.py
  • Underscore in _get_primtitive_structure in src/PyBinding.cpp
  • Two tests updated to accomodate the change and a few lines updated in icet/core/cluster_space.py

Closes #155 (closed)

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