conversion tool from ase to deepmd

minnervva / torchdetscan

This is a tool for finding non-deterministic functions in your pytorch code.

https://github.com/minnervva/torchdetscan

MIT License

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Open mtaillefumier opened 5 months ago

mtaillefumier commented 5 months ago

dpdata conversion tool is broken. Write a tool to convert ase data to deepmd format. Follow Mark work for cp2k

mtaillefumier commented 5 months ago

We could use c++ to translate ASE -> CP2K and then use David work. Or write in in Python.