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@ErjieWu ErjieWu commented Jul 25, 2025

Linked Issue

Fix #6376

Unit Tests and/or Case Tests for my changes

  • Add pytest for TwoCenterIntegrator for pyabacus.

What's changed?

  • Fix a numerical error in pyabacus.

@ErjieWu ErjieWu marked this pull request as draft July 25, 2025 02:35
@ErjieWu ErjieWu marked this pull request as ready for review July 25, 2025 02:55
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ErjieWu commented Jul 26, 2025

@mohanchen Ready for merge.

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LGTM

@mohanchen mohanchen added Refactor Refactor ABACUS codes Bugs Bugs that only solvable with sufficient knowledge of DFT labels Jul 26, 2025
@mohanchen mohanchen merged commit 2fcc64e into deepmodeling:develop Jul 26, 2025
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@ErjieWu ErjieWu deleted the refactor branch July 28, 2025 07:14
kluophysics pushed a commit to kluophysics/abacus-develop that referenced this pull request Aug 10, 2025
* Fix numerical error in pyabacus.

* Add test for TwoCenterIntegrator for pyabacus.

* Update numerica_radial.cpp.
kluophysics pushed a commit to kluophysics/abacus-develop that referenced this pull request Aug 20, 2025
* Fix numerical error in pyabacus.

* Add test for TwoCenterIntegrator for pyabacus.

* Update numerica_radial.cpp.
kluophysics pushed a commit to kluophysics/abacus-develop that referenced this pull request Aug 20, 2025
* Fix numerical error in pyabacus.

* Add test for TwoCenterIntegrator for pyabacus.

* Update numerica_radial.cpp.
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Wrong result for TwoCenterIntegrator module in pyabacus.
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