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Pull requests: deepmodeling/abacus-develop

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Pull requests list

Feature: enable symmetry at nspin=4 Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes Symmetry This issue is related to symmetry
#7692 opened Jul 25, 2026 by maki49 Collaborator Loading…
15
add 01_PW to GPU CI test suite Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues
#7690 opened Jul 25, 2026 by chengleizheng Collaborator Loading…
7 tasks
Fix(input): finalize dependent parameters in dependency order
#7689 opened Jul 25, 2026 by Stardust0831 Loading…
7 tasks done
1
Fix CUDA-aware MPI synchronization in PGemm Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues
#7688 opened Jul 24, 2026 by Stardust0831 Loading…
7 tasks done
6
keep cleaning source_cell Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7684 opened Jul 24, 2026 by mohanchen Collaborator Loading…
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…
Refactor LCAO workflows to use SimulationContext Feature Discussed The features will be discussed first but will not be implemented soon
#7668 opened Jul 22, 2026 by goodchong Collaborator Loading…
Add SAI 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
Libxc: 7.0.0 -> 7.1.2 (toolchain); fix external parameter handling Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Interfaces Interfaces with other packages
#7655 opened Jul 18, 2026 by Growl1234 Loading…
25
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…
16
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
19
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
5
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