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deepmodeling / DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
GNU Lesser General Public License v3.0
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a unified Data test #151

Open floatingCatty opened 6 months ago

floatingCatty commented 6 months ago

Background

In case we add multiple DFT output dependence. A unified test of data parsing and dataset building is essential. The test can be divided into two steps:

  1. The parsing test of each DFT package's interfaces.
  2. The unified test of data set building from parsing results.

Describe the solution you'd like

Implement the function to support this test.

Additional Context

No response