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- improve error handling - improve logging - allow custom optimisation scripts
- streamline sampling - make server a single process instead of MD + cleanup separation - overhaul output module (fewer apps / future bounces) - serialization is becoming a serious hackjob - walker reset functionality temporarily removed - this will break downstream modules (learning, metrics, tests, etc.)
+ test for different ensembles
does not work if Walker is initialised with a Future
i-Pi server should now properly terminate when the simulation explodes. In some cases anyway...
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Refactors some chunks of the
samplingmodule. Most of these adaptations only touch internals and do not impact users. This is the first PR of a series of updates to various modules. At this point, thelearningmodule is no longer functional.A small overview of changes:
sampling.clientin favour of using i-Pi's PES external drivers with the same functionality. This would make a potential switch toFFDirecteasieroptimizefunction insampling.asenow accepts ascriptparameter for custom functionality (e.g., applying molecular constraints). Custom scripts must adhere to the IO pattern that Parsl expectsSimulationOutputclass. Added asave_datafunction that allows storing MD properties as .npz filesWalkerclassalso fixed #86