Update md17 #172
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Update md17 #172
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RaulPPelaez
approved these changes
May 22, 2023
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There is also the possibility to include more datasets like the revised ones. |
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Should I merge now or do you want to add those before? |
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I looked closer at the other datasets, and to include them we need to change the dataloader because they are available on a different website and also the single arrays are named differently in the npz files respect to the original ones. So I think you can merge this for the moment |
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The file names used in the MD17 dataloader (torchmdnet/datasets/md17.py) have become obsolete. This pull request (PR) aims to update all the file names in accordance with the latest release available at http://www.quantum-machine.org/gdml/data/npz/.