Closed
Milestone
Implement a fast calculator
This would be useful for MD simulations and creating fit matrices
Possible ways would be
- Cython
- Numba
- Pybind11
All need a separate library. If implemented purely in c it could be pushed to ase or lammps etc. and also possibly easily extended to be executed on a GPU.
Since the calculator once supplied with data is quite easy to implement it may be useful to test all approaches to benchmark for future projects.