ASE vs MDTraj vs nothing
Opened this issue · 3 comments
It would be nice if ILI could work with an MDTraj trajectory, rather than ASE atoms. For processing trajectories, constructing ASE atoms for each frame seems wasteful. I don't mind atoms as an alternative if you think it's useful. Possibly even better - we could again separate specific "formats" of input from just feeding individual arguments to the constructor.
In any case, not really a priority, but I'd like to come back to it at some point.
AFAICT, you need not construct individual atoms objects for each snapshot in a trajectory. It should work by just updating the positions. However, I agree that working on and MDTraj object would have some advantages.
Let's keep the issue open, so that we don't forget and can come back to it, later
Fair, that should work, though ASE atoms are still relatively heavyweight. It would be best if both are supported, eventually.