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Pull requests list

Toolchain: Rely on installed CMake config file for libxc, cereal, and RapidJSON
#7449 opened Jun 7, 2026 by Growl1234 Loading…
14
feat: GPU-accelerated WT KEDF multi_kernel convolution
#7448 opened Jun 7, 2026 by SunsetStand Loading…
2 of 4 tasks
Feature: add row-major in DensityMatrix::_DMK Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7447 opened Jun 6, 2026 by linpeize Loading…
2
Refactor/merge openmp MD & LAM MD and Larege Atomic Models project_learning
#7446 opened Jun 6, 2026 by lijianing-sudo Loading…
3 of 4 tasks
Add MPI-aware AtomPack neighbor search prototype project_learning
#7445 opened Jun 6, 2026 by hhb2006 Loading…
3 of 4 tasks
保存 SIMD 向量化与微架构优化成果 project_learning
#7444 opened Jun 6, 2026 by nikolayyc34 Loading…
4 tasks
@dzzz2001
Perf: Add OpenMP parallel for GintInfo::init_atoms_() project_learning
#7443 opened Jun 6, 2026 by amnesi-ary Loading…
4 tasks
@dzzz2001
1
Add WFN-history backend for Gamma-only NAO calculations Refactor Refactor ABACUS codes
#7442 opened Jun 6, 2026 by Growl1234 Loading…
13
Refactor/Add convergence-rate-based adaptive frequency for BPCG subspace diagonalization project_learning
#7441 opened Jun 6, 2026 by Missing-Hex Loading…
Optimize cache reuse and enhance benchmarking scripts project_learning
#7440 opened Jun 6, 2026 by Aunixt Loading…
2 of 4 tasks
6
Perf: OpenMP cache blocking and SIMD for PW_Basis FFT transform copy routines project_learning
#7439 opened Jun 5, 2026 by MiniYuanBot Loading…
@Qianruipku
3
Perf: parallelize count_pw_st with OpenMP collapse(2) project_learning
#7438 opened Jun 5, 2026 by MiniYuanBot Loading…
@Qianruipku
4
refactor: omtimize subspace diag freq in bpcg project_learning
#7435 opened Jun 5, 2026 by Missing-Hex Loading…
Add PPCG diagonalization method with Polak-Ribiere conjugate gradient project_learning
#7434 opened Jun 5, 2026 by DAVID68666 Loading…
3 tasks
3
DeePKS: support collinear spin (nspin=2) Features Needed The features are indeed needed, and developers should have sophisticated knowledge Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes
#7433 opened Jun 4, 2026 by ErjieWu Collaborator Loading…
@xuan112358
8
perf(pw_basis): optimize FFT data reordering with memcpy SIMD vectori… project_learning
#7432 opened Jun 4, 2026 by Semt0 Loading…
4 tasks
@Qianruipku
2
Refactor: Improve stability of KSDFT-generated ML descriptors Input&Output Suitable for coders without knowing too many DFT details Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes
#7431 opened Jun 4, 2026 by sunliang98 Collaborator Loading…
4 tasks
5
Refactor code to reduce inter-file dependencies. Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7430 opened Jun 4, 2026 by mohanchen Collaborator Loading…
4 tasks
Upload simplified hybrid gauge rt-tddft Refactor Refactor ABACUS codes
#7429 opened Jun 4, 2026 by ESROAMER Collaborator Loading…
@AsTonyshment
6
Optimize Cube output with OpenMP formatting and async writing project_learning
#7425 opened Jun 3, 2026 by Ulikin Loading…
Standardize Molden output and add Multiwfn-specific interface Feature Discussed The features will be discussed first but will not be implemented soon Interfaces Interfaces with other packages
#7424 opened Jun 3, 2026 by Stardust0831 Loading…
10
Optimize MD and NEP hot paths with OpenMP-ready refactors project_learning
#7419 opened Jun 2, 2026 by Audrey-777 Loading…
6
混合精度 CG 特征值求解器的初步实现尝试 project_learning
#7417 opened May 31, 2026 by Absolutely-Daisy Loading…
1
refactor:add parallelization optimization to bpcg project_learning
#7416 opened May 31, 2026 by Missing-Hex Loading…
4 tasks
feat(task356, task3): implement MPI-IO parallel cube file write project_learning
#7415 opened May 31, 2026 by xiaoxuPekingUniversity Loading…
4 tasks
16
ProTip! Updated in the last three days: updated:>2026-06-04.