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@ErjieWu ErjieWu commented May 27, 2025

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Fix some remain problems in #6226

What's changed?

  • Simplify and combine the code for deepks_bandgap labels.
  • Merge deepks_bandgap=3 into deepks_bandgap=1. Set the function for deepks_bandgap=4 to deepks_bandgap=3.
  • Fix a bug for deepks_bandgap=2: When deepks_bandgap_range does not cover HOMO state, the code fails to deal with the last bandgap in range.
  • Add input value check for deepks_band_range.
  • Fix the mismatching problem for the input parameter name between docs and code. deepks_bandgap_range should be deepks_band_range. Clarify some expressions in docs.

@ErjieWu ErjieWu requested review from Chentao168 and mohanchen May 27, 2025 04:15
@mohanchen mohanchen merged commit 6c460fd into deepmodeling:develop May 29, 2025
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@ErjieWu ErjieWu deleted the refactor branch June 9, 2025 02:12
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3 participants