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Pull requests list

Fix: DeltaSpin energy fix
#7748 opened Aug 1, 2026 by dyzheng Collaborator Loading…
7 tasks
fix a bug when init_wfc=nao in pw basis for nspin=4 Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes
#7747 opened Aug 1, 2026 by mohanchen Collaborator Loading…
3
Feat(psi): add PsiStorageMode and device_memory_mode for GPU with PW base
#7746 opened Aug 1, 2026 by dyzheng Collaborator Loading…
7 tasks
1
reformat the MD output energy, potential, T, P, etc. Input&Output Suitable for coders without knowing too many DFT details MD & LAM MD and Larege Atomic Models Refactor Refactor ABACUS codes
#7745 opened Aug 1, 2026 by mohanchen Collaborator Loading…
Feat/issue 7726 dftu pw nspin fixes
#7744 opened Aug 1, 2026 by dyzheng Collaborator Loading…
7 tasks
Prevent dependency building failure in Intel Dockerfile Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7741 opened Aug 1, 2026 by Growl1234 Loading…
4
God class UnitCell.h: Remove redundant parts Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7734 opened Aug 1, 2026 by mohanchen Collaborator Loading…
7 tasks
Refactor: inject nlocal/nbands into the LCAO dense diagonalizers Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7721 opened Jul 31, 2026 by Critsium-xy Collaborator • Draft
feat: add BSE module Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes Tests/Examples Issues/PR related to unit tests and integrate tests
#7718 opened Jul 31, 2026 by Fisherd99 Loading…
6 of 7 tasks
1
4
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…
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
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
22
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
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
4
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
28
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
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