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Test: Fix the script for testing deepks_bandgap>1. #6604

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Merged
merged 3 commits into from
Oct 15, 2025
Merged

Test: Fix the script for testing deepks_bandgap>1. #6604

merged 3 commits into from
Oct 15, 2025

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@ErjieWu ErjieWu commented Oct 15, 2025

Unit Tests and/or Case Tests for my changes

  • For deepks_bandgap=3, the structure is replaced by H2O (containing H atoms) and the reference values are updated.

What's changed?

  • Add a WARNING_QUIT when deepks_band_range is set to be out of range.
  • Fix the catch_deepks_properties.sh.

@ErjieWu ErjieWu requested a review from mohanchen October 15, 2025 07:40
@mohanchen mohanchen added Refactor Refactor ABACUS codes Machine Learning Issues related to the DeePKS labels Oct 15, 2025
@mohanchen mohanchen merged commit 0733e2d into deepmodeling:develop Oct 15, 2025
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@ErjieWu ErjieWu deleted the fix branch October 17, 2025 12:01
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Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes

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@ErjieWu @mohanchen