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Implement the op RunVasp #7

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wanghan-iapcm opened this issue Feb 25, 2022 · 0 comments
Open

Implement the op RunVasp #7

wanghan-iapcm opened this issue Feb 25, 2022 · 0 comments
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enhancement New feature or request OP

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@wanghan-iapcm
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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.

One can also take the implementation of RunDPTrain as an example for the RunVasp

@wanghan-iapcm wanghan-iapcm added enhancement New feature or request OP labels Feb 25, 2022
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