NQCDynamics.jl
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Terminate dynamics early within a SLURM job when it runs out of time
Add a SLURM-aware callback that will terminate a trajectory when the associated SLURM job has less than a threshold time left.
Allow this threshold time to be set manually, in case any output functions that are calculated after termination take particularly long. (e.g. OutputPotentialEnergy
)
This could allow us to restart simulations that ran out of time in future.