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Implement the op RunVasp. This OP run a VASP DFT task prepared by PrepVasp, and outputs the labeled configuration (coordinate, simulation cell, dft energy, force and virial) in the deepmd/npy data format provided by dpdata.
We have to implement the execute method of the class. What the op does is explained in the docstr of the class and the interface of the execute method is provided in the docstr of the method.
Implement the op RunVasp. This OP run a VASP DFT task prepared by PrepVasp, and outputs the labeled configuration (coordinate, simulation cell, dft energy, force and virial) in the
deepmd/npy
data format provided bydpdata
.We have to implement the execute method of the class. What the op does is explained in the docstr of the class and the interface of the execute method is provided in the docstr of the method.
One can also take the implementation of RunDPTrain as an example for the RunVasp
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