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Fix: DeePKS MD calculation restart by DMK and fixed the lack of DeePKS tests #4605

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merged 10 commits into from
Jul 19, 2024

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dyzheng
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@dyzheng dyzheng commented Jul 8, 2024

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  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #4575 and #3444

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@dyzheng dyzheng requested review from mohanchen and xuan112358 July 8, 2024 08:01
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Jul 9, 2024
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The DeePKS model file is too large, could you reduce the size of it?

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dyzheng commented Jul 15, 2024

The DeePKS model file is too large, could you reduce the size of it?

I have deleted the model file because there is same file to reuse.

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dyzheng commented Jul 15, 2024

image
Tests of DeePKS has not been runned correctly, I will fix it.

@mohanchen mohanchen merged commit 96470e5 into deepmodeling:develop Jul 19, 2024
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