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lanl / hippynn

python library for atomistic machine learning
https://lanl.github.io/hippynn/
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Add ase database parser. #4

Closed mgt16 closed 1 year ago

mgt16 commented 2 years ago

Added ase database parser for conversion to hippynn input.

lubbersnick commented 2 years ago

Hiya. Ideally this class can look at the variables (inputs and targets) and get them by string name if they are available. Would an ASE database support things like charges and dipoles, or other properties? Could we do this? Then, if 'allow_unfound' is True, we load everything that is in the database which we know how to load. What do you think, is that hard to add?

lubbersnick commented 1 year ago

closing as #33 introduces a new version