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Pull requests list

Feature: add gga_grad parameter for noncollinear spin GGA functional Feature Discussed The features will be discussed first but will not be implemented soon
#7758 opened Aug 2, 2026 by dyzheng Collaborator Loading…
7 tasks
1
Ci/cuda test matrix smoke Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes
#7757 opened Aug 2, 2026 by MrLi000001 Loading…
7 tasks
ci: make ccache effective and observable, shallow checkout, add cache… Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes
#7756 opened Aug 2, 2026 by MrLi000001 Loading…
7 tasks
Build: keep CI Docker images dependency-only Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7755 opened Aug 2, 2026 by MrLi000001 Loading…
7 tasks
2
ci(test): run module unittests and integration suites in parallel Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7754 opened Aug 2, 2026 by MrLi000001 Loading…
7 tasks
ci(cuda): build only for CI runner GPU arch and raise parallelism Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues Refactor Refactor ABACUS codes
#7753 opened Aug 2, 2026 by MrLi000001 Loading…
7 tasks
Update cell-relaxation output format GeometryRelaxation Issues related to geometry relaxation Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7752 opened Aug 2, 2026 by mohanchen Collaborator Loading…
Fix: DeltaSpin energy fix Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes
#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 collinear/non-collinear/SOC Issues related to SOC 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 Bugs Bugs that only solvable with sufficient knowledge of DFT GPU & DCU & HPC GPU and DCU and HPC related any issues
#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 Bugs Bugs that only solvable with sufficient knowledge of DFT DFT+U Issues related to DFT plus U function Refactor Refactor ABACUS codes
#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…
23
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
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