Type Instabilities in basis assembly

cortner commented 4 years ago

[x] There is a very strange type instability in RPI basis assembly, in this line: https://github.com/JuliaMolSim/SHIPs.jl/blob/07b35e8c078040808baa65f90dbe52c989702aa0/src/rpi/rpi_basis.jl#L224

This appears to go quite deep into an inability to determine the type of the inner basis. It is amazing that the Julia compiler can work with that anyhow, but for sure the ::Int hack needs to be removed and this type instability fixed properly.

[ ] In JuLIP.MLIPs.forces the call to evaluate_d! appears to be type-unstable as well. This has to do with the compiler not being able to infer the type of the tmp variable. Very strange. Maybe the idea of temporary variable structures need to be revisited; maybe they need to be stored in structs rather than named tuples.

cortner commented 4 years ago

The first type instability was created during the implementation of the DAGEvaluator - this added a new type parameter to PIBasis which should have also been added to RPIBasis. This is now fixed.

cortner commented 4 years ago

made a few tests and little hack-y workaround and it seems to make no difference to the performance. Will close this for now. Maybe worth returning to this once many other things have been fixed.

ACEsuit / ACE.jl

Type Instabilities in basis assembly #10