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Simulation stages cannot be restarted in case of an error

Open a-ws-m opened this issue 2 years ago • 1 comments

mdpow.restart.start() raises a JournalSequenceError if there is any incomplete stage, even if the stage that you are trying to start is the incomplete one:

JournalSequenceError: Cannot start stage MD_NPT because previously started stage MD_NPT has not been completed.

I think the check should pass if stage == self.current, as well.

a-ws-m avatar Sep 04 '23 14:09 a-ws-m

Yes, that sounds like a logic error in the code.

orbeckst avatar Sep 11 '23 01:09 orbeckst