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2. features : incoporates the functions for bond and atom features from xtb 3. preprocessor: function call to incule a json file if it is passed from xtb calculations.
…atures : incoporates the functions for bond and atom features from xtb 3. preprocessor: function call to incule a json file if it is passed from xtb calculations.
…into shree_changes
2. minor correction to features and xtb_preprocessing
2. Example showing the the diffrent features 3. added in tests (dont know how to check them though :/)
2. addressing all other comments
Updated the xtb inputs as well
…into shree_changes
checks for the numpy array global feature and that the padding and batching operations work. Probably could have more informative features in the batching test, but this works for now
…'shree_changes' of https://github.com/shreesowndarya/nfp into shree_changes
1. preprocessing 2. building a model fro YSI prediction Adding innecessary data of json files for model building Some updates to xtb_preprocessor to incoporate bond_indices as well.
Contributor
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Hey Shree, Is there any way we could demo this without adding ~200 new json files to this repository? Im wondering if you could just download them from another source in the demo notebook. This package gets used in a few other places, so it might be a pain to have to download those even when we're not doing anything with xtb. |
Contributor
Author
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Is it ok to have it as a zipped folder instead? |
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Adding in example with xtb json
Adding in necessary JSON files for YSI prediction
Updates to xtb_preprocessor.py to incorporate bond_indices