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Pull requests list

Use cell list for Grid neighbor search
#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…
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
Refactor Parallel Codes GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7478 opened Jun 17, 2026 by mohanchen Collaborator Loading…
Refactor tests of xc module Refactor Refactor ABACUS codes Tests/Examples Issues/PR related to unit tests and integrate tests The Absolute Zero Reduce the "entropy" of the code to 0
#7475 opened Jun 16, 2026 by mohanchen Collaborator Loading…
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…
feat(md): add CSVR thermostat for NVT molecular dynamics Feature Discussed The features will be discussed first but will not be implemented soon MD & LAM MD and Larege Atomic Models Refactor Refactor ABACUS codes
#7461 opened Jun 8, 2026 by mintleaf84 Loading…
3 of 4 tasks
@YuLiu98
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
6
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
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
1
Add WFN-history backend for Gamma-only NAO calculations Refactor Refactor ABACUS codes
#7442 opened Jun 6, 2026 by Growl1234 Loading…
15
Refactor/Add convergence-rate-based adaptive frequency for BPCG subspace diagonalization Diago Issues related to diagonalizaiton methods project_learning
#7441 opened Jun 6, 2026 by Missing-Hex Loading…
1
Refactor: Optimize cache reuse and enhance benchmarking scripts in plane wave module GPU & DCU & HPC GPU and DCU and HPC related any issues project_learning Refactor Refactor ABACUS codes
#7440 opened Jun 6, 2026 by Aunixt Loading…
2 of 4 tasks
8
refactor: omtimize subspace diag freq in bpcg Diago Issues related to diagonalizaiton methods project_learning Refactor Refactor ABACUS codes
#7435 opened Jun 5, 2026 by Missing-Hex Loading…
1
ProTip! Exclude everything labeled bug with -label:bug.