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Pull requests: deepmodeling/abacus-develop

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Pull requests list

Add check for parameter yaml to ensure consistence with source
#7592 opened Jul 4, 2026 by Cstandardlib Collaborator Loading…
1
2
Refine agent governance global dependency downgrade
#7591 opened Jul 4, 2026 by QuantumMisaka Collaborator Loading…
Docs: suggesting smaller mixing parameters for non converging spin-polarized calculations
#7589 opened Jul 3, 2026 by Cstandardlib Collaborator Loading…
1
14
Fix and harden abacuslite ASE interface
#7588 opened Jul 3, 2026 by QuantumMisaka Collaborator Loading…
3
3
Test: Add <phi|r_a|p_{l,m}> snap_psibeta unit test
#7587 opened Jul 3, 2026 by AsTonyshment Collaborator Loading…
CMake: Centralize target linkage in source/CMakeLists.txt Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7584 opened Jul 3, 2026 by Growl1234 Loading…
4 tasks
2
13
[toolchain] Harden installation failure handling and RapidJSON CMake support Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7583 opened Jul 3, 2026 by QuantumMisaka Collaborator Loading…
1
14
Feat: add PPCG solver for PW diagonalization Diago Issues related to diagonalizaiton methods
#7580 opened Jul 2, 2026 by Silver-Moon-Over-Snow Loading…
Try removing GlobalC::exx_info Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7575 opened Jul 1, 2026 by mohanchen Collaborator Loading…
5
DFT+U Refactor DFT+U Issues related to DFT plus U function Refactor Refactor ABACUS codes
#7538 opened Jun 30, 2026 by mohanchen Collaborator Loading…
1
add mpi in neighbor_search Features Needed The features are indeed needed, and developers should have sophisticated knowledge GeometryRelaxation Issues related to geometry relaxation GPU & DCU & HPC GPU and DCU and HPC related any issues Large Systems Issues related to large-size systems MD & LAM MD and Larege Atomic Models Refactor Refactor ABACUS codes Tests/Examples Issues/PR related to unit tests and integrate tests
#7537 opened Jun 30, 2026 by 19hello Collaborator Loading…
1
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
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
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
11
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
Add WFN-history backend for Gamma-only NAO calculations Refactor Refactor ABACUS codes
#7442 opened Jun 6, 2026 by Growl1234 Loading…
21
ProTip! Follow long discussions with comments:>50.