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Pull requests: deepmodeling/abacus-develop

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Pull requests list

Refactor hsolver: LCAO direct solvers take H(k)/S(k), not the Hamiltonian
#7948 opened Sep 10, 2026 by Critsium-xy Collaborator Loading…
7 tasks done
Fix DSP linking order to eliminate Openblas warning
#7946 opened Sep 9, 2026 by Cstandardlib Collaborator • Draft
7 tasks
1
Feature: Support PW partial-charge output under ultrasoft pseudopotentials (USPP) Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes
#7944 opened Sep 9, 2026 by AsTonyshment Collaborator Loading…
3
Refactor i-PI socket driver Interfaces Interfaces with other packages Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7939 opened Sep 9, 2026 by mohanchen Collaborator Loading…
3
feat(xc): add gga_grad 1/2 with variationally consistent mode 2 Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7924 opened Sep 7, 2026 by MagTheoryLab Loading…
7 tasks done
5
Fix Hermitian upper-triangle handling in native ELPA and cuSolver Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7923 opened Sep 7, 2026 by MagTheoryLab Loading…
7 tasks done
1
Fix bug (deltaspin): restore LCAO spin rotation invariance Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes
#7914 opened Sep 6, 2026 by Tao-Xia Loading…
7 tasks done
1
6
Refactor occupy.h/cpp and update MPI kmesh_world Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7906 opened Sep 4, 2026 by mohanchen Collaborator Loading…
4
Fix and optimize get_S sparse output Refactor Refactor ABACUS codes
#7885 opened Aug 31, 2026 by sgyang345 Loading…
7 tasks
2
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…
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
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