ASE backend: avoid duplicate sampling updates within a single MD timestep#376
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Songze1019 wants to merge 1 commit intoSSAGESLabs:mainfrom
Open
ASE backend: avoid duplicate sampling updates within a single MD timestep#376Songze1019 wants to merge 1 commit intoSSAGESLabs:mainfrom
Songze1019 wants to merge 1 commit intoSSAGESLabs:mainfrom
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Problem
In the ASE backend,
Sampler.get_forces()may be called multiple times within a single MD timestep.Previously, each call triggered:
method_update(...)For metadynamics, this caused
state.ncallsto advance faster than actual MD steps, leading to over-frequent hill deposition and mismatched hill step indexing.Root Cause
pysages/backends/ase.pyused force-call frequency as the effective update clock.In ASE/Langevin workflows, force calls can occur multiple times per timestep.
Fix
In
pysages/backends/ase.py, gate method updates by ASE MD timestep:self._last_update_timesteptimestepchangesforces + biasfor every force requestThis preserves force application while preventing duplicate state advancement in the same timestep.