Checkpoint restoration

Dear OpenFE team developers,

Thanks for the great work on OpenFE. I have noted that, while the package saves checkpoints by default, there are no indications in the documentation (nor was I able to find instructions on the code) on how to resume an interrupted job from the checkpoint. Am I missing something?

If I am correct that there is no standard checkpointing restoration system, I suspect it wouldn't be too hard to implement one. The samplers could use the from_storage methods of the corresponding OpenMMTools samplers when a checkpoint is found. To make it more seamless, one could also modify the hash generation so they are uniformly generated (i.e. if, when rerunning the quickrun command, the generated shared/scratch folders were identical). Are there any plans to do something like this in the future, or can I have a go?

Best wishes,
Carlos

Start with the quickrun checkpoint and storage handling, then compare the corresponding OpenMMTools samplers' from_storage methods. Clarify how shared and scratch folder hashes should remain stable across reruns. Done means an interrupted quickrun can reliably restore from its checkpoint, with the behavior documented and tested.