Skip to content

Added databases with structures to test cv calculation for

Magnus Rahm requested to merge databases-with-reference-structures into master

Description

This MR adds three databases for which the cluster vector calculation is to be tested. In the BCC database I broke the symmetry by making one cell vector 50 % longer. In the FCC and HCP database, I transformed the cell so that the structures are highly skewed.

Comments

Structures with atoms close to the cell boundary have not been added in this round since they tend to fail. They should be added once #229 has been resolved.

Summary of changes

  • Moved databases in tests/unittest/core/ into their own directory and added three new databases.
  • Made en exception in the gitignore for those databases.
  • I updated the unit test to include the new databases, and since they are binary I modified the name and docstring of the unit test to reflect this. One could also imagine separating them into different unit tests.

Merge request reports