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Updates for version 1.1.0 #15

Merged
merged 39 commits into from
Jul 2, 2024
Merged

Updates for version 1.1.0 #15

merged 39 commits into from
Jul 2, 2024

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NiklasGebauer
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Updates of configurations, scripts, and dependencies for version 1.1.0 of schnetpack-gschnet.

…efined substructure; add transform to randomly sample a (possibly disconnected) substructure; add experiment config that uses new transforms
…rigin token (i.e. the generation function for models trained with BuildAtomsTrajectoryFromSubstructure)
…sTrajectoryFromSubstructure and fix typo in sample_atom_placement_trajectory that would lead to a crash if starting from substructures
…db metadata when generating molecules. Also, store boolean 'average_type_distribution' of model as buffer which is checkpointed (as opposed to simple class attribute before).
…s every 20 percent of each epoch (i.e. 5 times per epoch)
@NiklasGebauer NiklasGebauer merged commit cdaa5db into atomistic-machine-learning:main Jul 2, 2024
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