Day 16: Bridge to Horton (docs, wrapper)
After making modifications for the horton bridge to address the mistake I have made for frozen cores, I moved on to the documentation. There is quite a big room for change in the documentation at this point since the details of the implementation are not fixed yet. The PR is thus a draft that may change quite a bit in the next few days.
Yesterday, I have talked with one of my mentors, Shiv, about the possibility of creating a wrapper function for population analysis methods in horton
. He suggested that I create a sort of draft PR that would demonstrate how the function would look like & will behave. I have tried to create something that can replicates other population analysis methods already in cclib
, such that the functions are invoked by passing ccData
objects and the resulting charges are stored in fragresults
attribute.