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Pull requests list

test: compare H(R)/S(R) CSR outputs by matrix values
#7880 opened Aug 29, 2026 by GenZeal-Lin Loading…
DFT+U refactor, step 6 DFT+U Issues related to DFT plus U function Refactor Refactor ABACUS codes
#7879 opened Aug 29, 2026 by mohanchen Collaborator Loading…
Fix undefined basis variable in interface workflow (#7571) Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7878 opened Aug 29, 2026 by mohanchen Collaborator Loading…
1
Fix(ci): publish governance warnings on pull requests from forks
#7876 opened Aug 29, 2026 by Critsium-xy Collaborator Loading…
7 tasks done
A beta version of the DFPT program DFPT Density Functional Perturbation Theory Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes Tests/Examples Issues/PR related to unit tests and integrate tests
#7875 opened Aug 28, 2026 by Zanthoxylum Loading…
7 tasks
Split some large files (fs_nonlocal_tools.cpp, onsite_proj.cpp, to_wannier90_lcao.cpp, etc.) into smaller ones Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7873 opened Aug 28, 2026 by mohanchen Collaborator Loading…
2
Support binary LCAO wavefunction input Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes
#7863 opened Aug 26, 2026 by goodchong Collaborator Loading…
CI: Enable PEXSI in GNU workflows Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7854 opened Aug 24, 2026 by Growl1234 Loading…
5
fix: get_pchg_lcao.cpp with c^* c^T (#7821) Input&Output Suitable for coders without knowing too many DFT details Long-Time Support (LTS) Issues related to LTS version Refactor Refactor ABACUS codes
#7850 opened Aug 23, 2026 by Fisherd99 Loading…
Refactor LR_IO function and add test case 58_KP_LR_BSE 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 Tests/Examples Issues/PR related to unit tests and integrate tests
#7849 opened Aug 23, 2026 by Fisherd99 Loading…
13
Feat: add PPCG solver for PW diagonalization Diago Issues related to diagonalizaiton methods
#7848 opened Aug 22, 2026 by cheerly-pku Loading…
Fix: LCAO nspin=2/4 density-matrix chain (DMK -> DMR), the SOC nonlocal force/stress path, and the force/stress contraction tests Refactor Refactor ABACUS codes
#7833 opened Aug 18, 2026 by dyzheng Collaborator Loading…
7 tasks
1
Fix: revert #7664 $m_y$ convention collinear/non-collinear/SOC/delta-spin Issues related to SOC Refactor Refactor ABACUS codes
#7832 opened Aug 18, 2026 by maki49 Collaborator Loading…
1
5
Re-implement DFT-D3 against the s-dftd3 reference Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7830 opened Aug 18, 2026 by Growl1234 Loading…
4
Parallel MD Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes
#7812 opened Aug 13, 2026 by 19hello Collaborator Loading…
7 tasks done
CI: use LTS container packages in test workflows Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Long-Time Support (LTS) Issues related to LTS version
#7782 opened Aug 5, 2026 by Stardust0831 Collaborator Loading…
4 tasks done
1
Feature: add gga_grad parameter for noncollinear spin GGA functional Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7758 opened Aug 2, 2026 by dyzheng Collaborator Loading…
7 tasks
1
5
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
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
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