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ASE Calculator developed#49

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vxfung merged 2 commits into
mainfrom
Calculator_test
Sep 21, 2023
Merged

ASE Calculator developed#49
vxfung merged 2 commits into
mainfrom
Calculator_test

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@qzheng75
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The main changes include:

  1. Created the MDLCalculator in matdeeplearn/common/asee_utils.pt file.
  2. Added predict_by_calculator function in the property trainer.
  3. Created a sample config file for using the calculator.

@qzheng75 qzheng75 requested a review from vxfung September 20, 2023 23:14
@vxfung vxfung merged commit bc7f794 into main Sep 21, 2023
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2 participants