Day 12: Bridge to Horton 3 (Testing)
What has been done today is rather simple extension of what I have been doing this week. Starting from the bridge to horton 2
, I finished the bridge for horton 3
, modified settings on Travis
so that the bridge can be tested, and write test suites to ensure functionality.
Most of the work has been quite analogous to last few day’s work and really nearly identical except for the fact that the attributes in horton 3
’s data structure had newer names.
Starting tomorrow, I should be able to start writing the documentation so that the bridges can be used to perform Hirshfeld-like charge partitioning routines on horton 2
.
Also, PR#869 for Bickelhaupt charges were merged yesterday.