Open mtaillefumier opened 5 months ago
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
We could use c++ to translate ASE -> CP2K and then use David work. Or write in in Python.
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