NQCD / NQCDynamics.jl

Fast and flexible nonadiabatic molecular dynamics in Julia!
https://nqcd.github.io/NQCDynamics.jl/stable
MIT License
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Conditional simulation output if a callback caused early termination. #331

Open Alexsp32 opened 9 months ago

Alexsp32 commented 9 months ago

This would be useful for larger ensemble simulations, where a user may only be interested in a DynamicsOutput if a certain condition caused the simulation to terminate, e.g. when a reaction has occurred.

ODE solution objects provide a return code for termination by callback which could be used to check whether this happened.