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@YuLiu98 YuLiu98 commented Dec 13, 2024

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Fix #5728

@YuLiu98 YuLiu98 added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Dec 13, 2024
@YuLiu98 YuLiu98 requested a review from AsTonyshment December 13, 2024 08:23
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Nice fix!

@mohanchen mohanchen closed this Dec 14, 2024
@mohanchen mohanchen reopened this Dec 14, 2024
@mohanchen mohanchen merged commit 89df0f2 into deepmodeling:develop Dec 14, 2024
26 of 27 checks passed
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Dec 14, 2024
@YuLiu98 YuLiu98 deleted the hotfix branch December 16, 2024 01:42
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
* Fix: update kinetic energy when all atoms are fixed

* fix wrong order
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Bug: MD with atomic position fixed output non-zero kinetic energy

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