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stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
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Inputs duplicated in summary #242

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 1 month ago

Some calculations, such as geomopt, save the structure in the inputs, which can output weird binaries as it's writing out the Atoms object.

As we already handle the structure separately, we should just be able to delete the object from the inputs dict.

ElliottKasoar commented 1 month ago

This only occurs for trajectories, otherwise inputs["struct"] is overwritten, which is why we don't normally see this, as most calculations aren't designed to run on trajectories anyway - see #241