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URL: http://github.com/deepmodeling/abacus-develop/pulls

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Pull requests: deepmodeling/abacus-develop

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Pull requests list

refactor: clean up source_cell/source_estate/source_io reverse dependencies
#7521 opened Jun 26, 2026 by Critsium-xy Collaborator • Draft
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…
5
[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
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
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
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