deepmodeling / deepmodeling/dftio

Final Etot extractor is necessary in DFTIO

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#19 1 comment 0 reactions 1 assignee Claimed by @AsymmetryChou View on GitHub
enhancement
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Description

To serve wider applicaitons and multiple loss functions formula in Machine Leanring Electronic Simulaitons, it's necessary to implement an Extractor of Final total energy `Etot` in DFTIO.

This extractor would at least serve the following DFT packages:
- ABACUS
- SIESTA

This extractor should support extraction of Etot in various scenarios like static calculation and MD.

The extracted `Etot` would be saved as a scalar for single structure and a list for a trajectory.

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