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I will have a look into the data provider interface and do a reference implementation for ASE DB files including periodic boundary conditions. For that I would slightly change the current interface, specifically:
- make the DataProvider class abstract, e.g., removing 'read_database'
- get_properties(property_names, idx=None) will return a dict of properties according to the given indices
- iterate(property_names, idx=None) does the same but as a generator
- implement a reference ASEDataProvider which will include the functionality currently in DataProvider
- then we could have subclasses of DataProvider on top that do batching, pre-loading etc. for the low-level DataProviders
Any thoughts?
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