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Pull requests list

Reset BFGS history after cell changes Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes
#7507 opened Jun 22, 2026 by 19hello Collaborator Loading…
4 tasks
3
Add ABACUS agent governance checks Machine Learning & AI Issues related to AI
#7505 opened Jun 21, 2026 by QuantumMisaka Collaborator Loading…
@QuantumMisaka
9
Gird integration optimization project_learning
#7503 opened Jun 21, 2026 by Kerrysdwdlm Loading…
1
add move constructor for several classes Feature Discussed The features will be discussed first but will not be implemented soon
#7501 opened Jun 20, 2026 by linpeize Loading…
OpenMP-Based Parallel Optimization for Molecular Dynamics GPU & DCU & HPC GPU and DCU and HPC related any issues MD & LAM MD and Larege Atomic Models project_learning
#7500 opened Jun 20, 2026 by jellyfish45 Loading…
@19hello
1
fix: correct Fourier transform sign in k→R density matrix transform Bugs Bugs that only solvable with sufficient knowledge of DFT Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7499 opened Jun 20, 2026 by dyzheng Collaborator Loading…
4 tasks
Use cell list for Grid neighbor search project_learning
#7496 opened Jun 19, 2026 by PKUJZX Loading…
perf: OpenMP + SIMD optimization for OFDFT esolver grid loops project_learning
#7495 opened Jun 19, 2026 by Xiao-Han666 Loading…
add openMP in bpcg Diago Issues related to diagonalizaiton methods project_learning
#7494 opened Jun 19, 2026 by liuylhlw-lab Loading…
@Critsium-xy
add ppcg method Diago Issues related to diagonalizaiton methods project_learning
#7493 opened Jun 19, 2026 by liuylhlw-lab Loading…
Problem 2 of Final Assignment for Parallel Programming: Parallel Optimization of Eigenvalue Solution via Iterative Methods Diago Issues related to diagonalizaiton methods project_learning
#7492 opened Jun 19, 2026 by L12345j Loading…
7
Fix: add DeePKS V_delta commutator -i[V_delta, r] to rt-TDDFT velocity-gauge current Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes
#7486 opened Jun 18, 2026 by xuan112358 Collaborator Loading…
@AsTonyshment
4
feat(pw/fft): CPE-DFTI sticks FFT as a factory-selected backend (FFT_SWDFTI) Features Needed The features are indeed needed, and developers should have sophisticated knowledge GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes
#7481 opened Jun 17, 2026 by A-006 Collaborator Loading…
@Critsium-xy
8
feat(lcao): auto-recommend nb2d from ScaLAPACK 2D block-cyclic load balance Features Needed The features are indeed needed, and developers should have sophisticated knowledge GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes
#7480 opened Jun 17, 2026 by A-006 Collaborator Loading…
@Critsium-xy
8
Feature: term-separated LCAO Hamiltonian atomic derivatives (dH) Feature Discussed The features will be discussed first but will not be implemented soon
#7473 opened Jun 16, 2026 by maki49 Collaborator Loading…
@PeizeLin
7
Support NPZ output for LCAO H(R), S(R), and DM(R) Feature Discussed The features will be discussed first but will not be implemented soon
#7471 opened Jun 16, 2026 by pincher-chen Loading…
fix(xc): implement proper Laplacian calculation for SCAN-L functional Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7457 opened Jun 8, 2026 by mintleaf84 Loading…
3 of 4 tasks
1
@dyzheng
2
Toolchain/CMake: Improve dependency handling Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7449 opened Jun 7, 2026 by Growl1234 Loading…
27
feat: GPU-accelerated WT KEDF multi_kernel convolution Features Needed The features are indeed needed, and developers should have sophisticated knowledge GPU & DCU & HPC GPU and DCU and HPC related any issues project_learning
#7448 opened Jun 7, 2026 by SunsetStand Loading…
3 of 4 tasks
@sunliang98
7
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…
3
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
2
Add MPI-aware AtomPack neighbor search prototype GPU & DCU & HPC GPU and DCU and HPC related any issues Large Systems Issues related to large-size systems project_learning
#7445 opened Jun 6, 2026 by hhb2006 Loading…
3 of 4 tasks
1
Retain SIMD vectorization and microarchitecture optimization benefits. project_learning Refactor Refactor ABACUS codes
#7444 opened Jun 6, 2026 by nikolayyc34 Loading…
4 tasks
@dzzz2001
2
Perf: Add OpenMP parallel for GintInfo::init_atoms_() project_learning Refactor Refactor ABACUS codes
#7443 opened Jun 6, 2026 by amnesi-ary Loading…
4 tasks
@dzzz2001
2
Add WFN-history backend for Gamma-only NAO calculations Refactor Refactor ABACUS codes
#7442 opened Jun 6, 2026 by Growl1234 Loading…
15
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