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wiederm / endstate_correction

Endstate corrections from MM to QML potential
https://wiederm.github.io/endstate_correction/
MIT License
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save state and traj into a file #90

Closed xiki-tempula closed 11 months ago

xiki-tempula commented 11 months ago

Currently the save_trajs and save_endstates need to save the positions into the ram, which will lead to OOM. We might want to save this into a file instead.