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Pull requests: deepmodeling/abacus-develop

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Pull requests list

Fix: loose the threshold of the exx-nspin4-sym test case
#7715 opened Jul 30, 2026 by maki49 Collaborator Loading…
2
Refactor the operators in source_lcao Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7714 opened Jul 30, 2026 by mohanchen Collaborator Loading…
7 tasks
3
ci(cuda): use -j $(nproc) and split GPU tests into matrix jobs
#7713 opened Jul 30, 2026 by MrLi000001 Loading…
7 tasks
Evaluate vdW corrections once per ionic step Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes
#7712 opened Jul 30, 2026 by Growl1234 Loading…
1
1
Fix: use real radial grids in RT projector interpolation Refactor Refactor ABACUS codes
#7709 opened Jul 30, 2026 by AsTonyshment Collaborator Loading…
5
Add unified H/S matrix output options and gamma-only H(R)/S(R) output Feature Discussed The features will be discussed first but will not be implemented soon Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes
#7707 opened Jul 29, 2026 by goodchong Collaborator Loading…
14
refactor: use BaseCell in ESolver interface MD & LAM MD and Larege Atomic Models Refactor Refactor ABACUS codes
#7700 opened Jul 28, 2026 by 19hello Collaborator Loading…
Feature: 3 method for GGA noncollinear spin functional and update of DeltaSpin collinear/non-collinear/SOC Issues related to SOC DFT+U Issues related to DFT plus U function Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7693 opened Jul 26, 2026 by dyzheng Collaborator Loading…
Fix(input): finalize dependent parameters in dependency order
#7689 opened Jul 25, 2026 by Stardust0831 Loading…
7 tasks done
1
9
Refactor source_psi, remove some unnecessary dependency Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7675 opened Jul 23, 2026 by mohanchen Collaborator Loading…
8
Add GPU validation and multinode cuSolverMp smoke Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues
#7665 opened Jul 21, 2026 by Stardust0831 Loading…
7 tasks done
9
docs: regenerate INPUT parameter docs in RTD build Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes
#7621 opened Jul 12, 2026 by zhubonan Collaborator Loading…
18
Add fixed-cell i-PI socket driver Feature Discussed The features will be discussed first but will not be implemented soon Interfaces Interfaces with other packages Refactor Refactor ABACUS codes
#7609 opened Jul 7, 2026 by Phorbol Loading…
7 tasks done
21
Add atst examples in ASE interfaces examples Interfaces Interfaces with other packages
#7608 opened Jul 7, 2026 by QuantumMisaka Collaborator • Draft
7 tasks done
11
Feat: add PPCG solver for PW diagonalization Diago Issues related to diagonalizaiton methods
#7580 opened Jul 2, 2026 by cheerly-pku Loading…
11
feat(xc): add SCANL meta-GGA functional with FD Laplacian kernel Refactor Refactor ABACUS codes
#7533 opened Jun 28, 2026 by dyzheng Collaborator Loading…
4 tasks
1
perf/Optimize neighbor-list construction with OpenMP project_learning
#7527 opened Jun 26, 2026 by Audrey-777 Loading…
@19hello
1
feat: integrate NEP CUDA kernels into MD runner with complete GPU compute path project_learning
#7526 opened Jun 26, 2026 by lijianing-sudo Loading…
@19hello
Refactor: optimize MD and NEP hot paths with OpenMP-ready loops project_learning
#7518 opened Jun 25, 2026 by Audrey-777 Loading…
9
Feature: Add direct gradient label in DeePKS. Features Needed The features are indeed needed, and developers should have sophisticated knowledge
#7509 opened Jun 23, 2026 by ErjieWu Collaborator • Draft
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…
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
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
23
ProTip! Exclude everything labeled bug with -label:bug.