Resolve "EXPLORE: Handling of structures that do not obey the chemical symbols in ClusterSpace"
requested to merge 325-explore-handling-of-structures-that-do-not-obey-the-chemical-symbols-in-clusterspace into master
Summary of changes
- Add sanity checker functionality (
cs.assert_structure_compatability
) for compatibility between supercell structure and ClusterSpace - Added this sanity check to
StructureContainer.add_structure
which can be turned off bysc.add_structure(..., sanity_check=False
, but by default check is carried out. - Some clean up.
Closes #325 (closed) #336 (closed)
Edited by Erik Fransson