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Pull requests list

Optimize GintAtom::set_phi() in module_gint
#7530 opened Jun 26, 2026 by chaomianpkp Loading…
4 tasks done
refactor: add OpenMP parallelization for LJ virial reduction, thermostats, and Langevin
#7529 opened Jun 26, 2026 by yyya18 Loading…
perf/Optimize neighbor search setup
#7528 opened Jun 26, 2026 by Audrey-777 Loading…
3
perf/Optimize neighbor-list construction with OpenMP
#7527 opened Jun 26, 2026 by Audrey-777 Loading…
1
feat: integrate NEP CUDA kernels into MD runner with complete GPU compute path
#7526 opened Jun 26, 2026 by lijianing-sudo Loading…
Toolchain: Block installation of prebuilt libtorch when enabling MKL
#7525 opened Jun 26, 2026 by Growl1234 Loading…
@QuantumMisaka
2
perf: avoid redundant dp.compute() across MPI ranks
#7524 opened Jun 26, 2026 by curry-sthuc Loading…
4 tasks
Adaptive Convergence Optimization for Eigenvalue Iterative Solvers (CG & David)
#7523 opened Jun 26, 2026 by tanrt123-tech Loading…
refactor: clean up source_cell/source_estate/source_io reverse dependencies
#7521 opened Jun 26, 2026 by Critsium-xy Collaborator Loading…
3 of 4 tasks
feat: CUDA GPU acceleration kernels for eigenvalue solvers
#7520 opened Jun 26, 2026 by laoba657 Loading…
perf: pre-allocate LKT KEDF working buffers + GPU acceleration via cuFFT
#7519 opened Jun 26, 2026 by SunsetStand Loading…
Refactor: optimize MD and NEP hot paths with OpenMP-ready loops
#7518 opened Jun 25, 2026 by Audrey-777 Loading…
9
[HSolver] PPCG Solver (CPU/CUDA), Parallel Optimization, and Diagonalization Refactor
#7517 opened Jun 25, 2026 by Roux-sq Loading…
4 tasks
11
Add ASCII Art for ABACUS
#7515 opened Jun 25, 2026 by Critsium-xy Collaborator Loading…
1
Fix Pauli-to-Spinor Conversion in LCAO Non-Collinear Calculations Bugs Bugs that only solvable with sufficient knowledge of DFT collinear/non-collinear/SOC Issues related to SOC Refactor Refactor ABACUS codes
#7513 opened Jun 23, 2026 by dyzheng Collaborator Loading…
8 tasks done
1
Fix module_hs sparse output controls Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes
#7510 opened Jun 23, 2026 by goodchong Collaborator Loading…
1
Feature: Add direct gradient label in DeePKS.
#7509 opened Jun 23, 2026 by ErjieWu Collaborator • Draft
refactor(pw): optimize bspline structure factor grid Refactor Refactor ABACUS codes
#7508 opened Jun 23, 2026 by goodchong Collaborator Loading…
1
Add ABACUS agent governance checks Machine Learning & AI Issues related to AI
#7505 opened Jun 21, 2026 by QuantumMisaka Collaborator Loading…
@QuantumMisaka
15
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
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
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