Closed curiosity54 closed 2 years ago
Because the CRTP made the error messages hard to understand and I thought I just try this implementation, since we anyway don't use any other stacking for gradients (except the upcoming LODE stuff). In terms of development time this was faster than now figuring out the within structure manager solution.
The problem was that I used a const
function, which works in the adaptors and structure manager collection but not in the structure, since we are not changing any member variable. But in structure manager one needs to create a non const
Iterator passing this
to it which changes the this
object, so it cannot be const
.
Implemented "get number of coefficients" for spherical expansion and invariants on the C++ side with Alex.
Tasks before review:
make lint
on the project, ensure it passesmake pretty-cpp
andmake pretty-python
, check that the auto-formatting is sensiblenbstripout