Change input format for molecular features

ur-whitelab / hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

https://hoomd-tf.readthedocs.io

MIT License

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Change input format for molecular features #250

Closed geemi725 closed 3 years ago

geemi725 commented 3 years ago

Currently mol_features requires the file list of json files mapped from the DSGPM model. Make this more user friendly by adding a flag to either input adjacency matrix or json file.

hgandhi2411 commented 3 years ago

Addressed by #251