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conversion tool from ase to deepmd #35

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mtaillefumier opened this issue Mar 15, 2024 · 1 comment

mtaillefumier commented Mar 15, 2024

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

https://github.com/ExaMat/cp2k_to_deepmd/blob/648d6d474d22c6564f146b5b9e4b4e9cd12dcead/cp2k_to_deepmd/cp2k2dp.py#L74

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mtaillefumier commented Mar 18, 2024

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

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