Add ase database parser. #4
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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? |
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closing as #33 introduces a new version |
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Added ase database parser for conversion to hippynn input.