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Fix: Name conflict in pyabacus. #6466

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Merged
merged 6 commits into from
Aug 31, 2025
Merged

Fix: Name conflict in pyabacus. #6466

merged 6 commits into from
Aug 31, 2025

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@ErjieWu
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@ErjieWu ErjieWu commented Aug 29, 2025

What's changed?

  • Fix pyabacus conflict caused by using same name for member variable and member function.
  • Add support for reading NUMERICAL_DESCRIPTOR from STRU in pyabacus.
  • Add value check for TwoCenterIntegrator (m should be in range [-l, l]).

@ErjieWu ErjieWu requested a review from mohanchen August 29, 2025 08:53
@ErjieWu ErjieWu added Bugs Bugs that only solvable with sufficient knowledge of DFT pyabacus ABACUS used with Python labels Aug 29, 2025
@mohanchen mohanchen merged commit 95c4d9a into deepmodeling:develop Aug 31, 2025
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@ErjieWu ErjieWu deleted the fix branch September 1, 2025 02:17
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Bugs Bugs that only solvable with sufficient knowledge of DFT pyabacus ABACUS used with Python

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@ErjieWu @mohanchen