Refactor/merge openmp - #7446

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lijianing-sudo wants to merge 127 commits into

deepmodeling:developfrom

Audrey-777:refactor/merge-openmp

Commits on Jun 26, 2026

optimize: add OpenMP parallelization to MD per-atom loops

lijianing-sudo
and
claude
committed
72fa195

Commits on Jun 27, 2026

refactor: clean up source_cell/source_estate/source_io reverse dependencies (#7521)

Critsium-xy
and
claude
authored
a02fe6a
Add ASCII Art for ABACUS (#7515)
Critsium-xy
authored
353b417
Toolchain: Block installation of prebuilt libtorch when enabling MKL (#7525)
Growl1234
authored
5231beb
Fix DFT-D4 calculations for charged systems (#7532)
Growl1234
authored
43e4e78
Fix module_hs sparse output controls (#7510)
goodchong
authored
d965aca
Bump version to v3.11.0-beta.5 (#7531)
Critsium-xy
authored
ee6ec4c

Commits on Jun 30, 2026

Commits on Jul 1, 2026

Commits on Jul 2, 2026

fix KEDF (#7579)

mohanchen
and
abacus_fixer
authored
7a556a4
Test: Refactor DeePKS Unit Tests (#7577)
AsTonyshment
authored
548bf8f
Refactor: remove dead cross module includes (#7574)

Critsium-xy
and
claude
authored
4fa13e1
feat: update interfaces with ATAT (#7534)

Zanthoxylum
and
Zanthoxylum
authored
eff0934
Support NPZ output for LCAO H(R), S(R), and DM(R) (#7471)

pincher-chen
and
nscc-gz_pinchen_1
authored
2d21aec

Commits on Jul 3, 2026

Add FindKML.cmake and resolve FFTW3 issue (#7576)
Growl1234
authored
59dc884
feat: GPU-accelerated WT KEDF multi_kernel convolution (#7448)

authored
ed09fe7
Add ABACUS agent governance checks (#7505)
QuantumMisaka
authored
0b7a266
Fix: some easy-to-fix problems in [Code scan] issues (#7582)

Critsium-xy
and
claude
authored
12515e5

Commits on Jul 4, 2026

Modify AI agent (#7586)

authored
69e2b1e

Commits on Jul 6, 2026

Commits on Jul 7, 2026

Commits on Jul 8, 2026

Relax PR metadata governance checks (#7607)
QuantumMisaka
authored
4593f9e
Refactor: drop source_cell dependency on serialization_cereal (cell->lcao) (#7612)

Critsium-xy
and
claude
authored
8e99806
Refactor: move version.h from source_main to source_base (#7611)

Critsium-xy
and
claude
authored
8e5d457
Add MPI in neighbor_search (#7537)

19hello
and
Fei Yang
authored
0ec14ab
Fix .gitattributes (#7602)
Growl1234
authored
a9132cb
Docs: suggesting smaller mixing parameters for non converging spin-polarized calculations (#7589)
Cstandardlib
authored
c43b14e

Commits on Jul 10, 2026

Commits on Jul 11, 2026

Commits on Jul 12, 2026

CMake: Remove FindPEXSI.cmake (#7615)
Growl1234
authored
cf1b47a
Try removing GlobalC::exx_info (#7575)

mohanchen
and
abacus_fixer
authored
a76c946
resolve the wrong dependency between klist and berryphase (#7622)

mohanchen
and
abacus_fixer
authored
38eb1db
Fix: Support out_current=2 with multiple MPI processes (#7624)
AsTonyshment
authored
9e7a043

Commits on Jul 13, 2026

CMake: Deprecate ENABLE_LIBCOMM and rename options (#7620)
Growl1234
authored
4031363
Update core.py (#7628)
ZhouXY-PKU
authored
5a8ff7c
Update version to v3.11.0-beta6 (#7627)
ZhouXY-PKU
authored
1a0d849
Update source_cell module and agent governance (#7625)

mohanchen
and
abacus_fixer
authored
31c899d

Commits on Jul 14, 2026

Remove dead dependencies in source_cell (#7639)
Critsium-xy
authored
12fd38a

Commits on Jul 15, 2026

fix: resolve undefined variable and early termination in aveElecStatPot.py (#7640)
DanielZhao0432
authored
a2a45f8

Commits on Jul 18, 2026

Remove GlobalC::exx_info in module_ri (#7631)

mohanchen
and
abacus_fixer
authored
5282500
Toolchain: Avoid flooding container logs with download progress (#7618)
Growl1234
authored
4155157
Docs: restore csvr option in md_thermostat documentation (#7654)
mintleaf84
authored
2257279

Commits on Jul 20, 2026

add TB2J_interface (#7659)

Shen-Zhen-Xiong
and
shenzx
authored
5b4ed07

Commits on Jul 21, 2026

Commits on Jul 22, 2026

Refactor: read EXX ABFS/JLE file lists via UnitCell, decouple source_cell (#7598) (#7667)

Critsium-xy
and
claude
authored
f67e344
cmake: require cuSolverMp 0.9.0 (#7658)
Stardust0831
authored
a6e1d70
fix: include direct cuSolverMp solver dependencies (#7666)
Stardust0831
authored
ff5f570
DFT+U Refactor (#7538)

mohanchen
and
abacus_fixer
authored
fa14bdd
CMake: Introduce CMake dependent options and print build summary (#7626)

Growl1234
and
ZhouXY-PKU
authored
70f7ed6

Commits on Jul 23, 2026

Fix: correct Pauli-to-spinor Hamiltonian conversion for nspin=4 (#7664)
dyzheng
authored
1457e26
fix include headers (#7674)

mohanchen
and
abacus_fixer
authored
67bb9e6
Fix: Prevent MPI communicator growth in LCAO matrix output (#7676)
AsTonyshment
authored
f26d766

Commits on Jul 24, 2026

Commits on Jul 26, 2026

CMake: Refactor feature build requirements into source/CMakeLists.txt (#7671)
Growl1234
authored
177fa66

Commits on Jul 27, 2026

Commits on Jul 29, 2026

Docs: update BPCG solver guidance (#7701)
lanshuyue
authored
609f927
CMake: Move global compiler flags to target options (#7695)
Growl1234
authored
df6b782
add 01_PW to GPU CI test suite (#7690)

chengleizheng
and
chengleizheng
authored
4b6ce1c
CMake: migrate cuSolverMp feature definitions after #7671 (#7697)
Stardust0831
authored
b18c11c
Reject distributed matrices in DiagoLapack (#7696)
Growl1234
authored
64e0f34
Libxc: 7.0.0 -> 7.1.2 (toolchain); fix external parameter handling (#7655)
Growl1234
authored
83c89c4
keep cleaning source_cell (#7684)

mohanchen
and
abacus_fixer
authored
7be31be
Refactor: remove PARAM usage from hsolver.cpp and two redundant reads (#7706)

Critsium-xy
and
claude
authored
c1023ca

Commits on Jul 30, 2026

Fix CUDA 13+ link error (#7705)
Flying-dragon-boxing
authored
cab0ecd
Refactor init_esolver factory interface (#7702)

19hello
and
Fei Yang
authored
408b661
move hcontainer from source_lcao to source_hamilt (#7708)

mohanchen
and
abacus_fixer
authored
39c688e
Fix Dockerfiles (#7703)
Growl1234
authored
3e64d44
Feature: fully utilized magnetic space group (MSG) enabling SOC (#7692)
maki49
authored
11d1112
Refactor: inject solver config into HSolver/PEXSI instead of reading PARAM (#7711)

Critsium-xy
and
claude
authored
45969a6
Move module_gint from source_lcao to source_hamilt (#7710)

mohanchen
and
abacus_fixer
authored
d6ed1fc

Commits on Jul 31, 2026

Commits on Aug 1, 2026

Refactor the operators in source_lcao (#7714)

mohanchen
and
abacus_fixer
authored
7ef087d
Fix(input): validate contradictory final parameters (#7731)
Stardust0831
authored
b95f433
Evaluate vdW corrections once per ionic step (#7712)
Growl1234
authored
be4f130
Fix GPU validation authorization and accounting retries (#7732)
Stardust0831
authored
d91ae4c
Refactor(input): encode relaxation variants in relax_method (#7735)
Stardust0831
authored
aba938d
Reject negative DeePKS output frequency (#7740)
Stardust0831
authored
4a86b41
fix: reject genelpa with GPU device (#7738)
Stardust0831
authored
5f7a9eb
Fix relax_new test linkage for Relax_Data (#7737)
Stardust0831
authored
2ddd27b
Fix non-LCAO elecstate energy test mock (#7736)
Stardust0831
authored
3a7ce9f
Validate explicit diago_proc bounds (#7739)
Stardust0831
authored
2c6ce39
Fix(hsolver): sync d_eigenvalue before GPU refresh in Diago_DavSubspace (#7743)

dyzheng
and
dyzheng
authored
5451b70

Commits on Aug 2, 2026

Fix redundant density symmetrization in OFDFT (#7749)
Cstandardlib
authored
d2ed0cc
fix a bug when init_wfc=nao in pw basis for nspin=4 (#7747)

mohanchen
and
abacus_fixer
authored
48a3954
Fix JSON coordinate units (#7760)
MoseyQAQ
authored
0b88142
fix: preserve PW ordering in WT CUDA convolution (#7763)
Stardust0831
authored
4261f5e
Fix: DeltaSpin energy fix (#7748)

dyzheng
and
dyzheng
authored
d8ff3fb
Feat/issue 7726 dftu pw nspin fixes (#7744)

dyzheng
and
dyzheng
authored
0797d01

Commits on Aug 3, 2026

God class UnitCell.h: Remove redundant parts (#7734)

mohanchen
and
abacus_fixer
authored
d40a987
Update cell-relaxation output format (#7752)

mohanchen
and
abacus_fixer
authored
9b7b758
Build(deps): Bump actions/checkout from 6.1.0 to 7.0.1 (#7765)
dependabot[bot]
authored
16afa8e
reformat the MD output energy, potential, T, P, etc. (#7745)

mohanchen
and
abacus_fixer
authored
8978f28
test: expand SAI GPU validation matrix (#7764)
Stardust0831
authored
f36f201
ci(cuda): build only for CI runner GPU arch and raise parallelism (#7753)
MrLi000001
authored
df5567a

Commits on Aug 4, 2026

Merge remote-tracking branch 'audrey/refactor/merge-openmp' into conflict-test
lijianing-sudo
committed
e6754bb

Commits on Aug 5, 2026

Resolve merge conflicts and fix Verlet CSVR test# Please enter the commit message for your changes. Lines starting
lijianing-sudo
committed
17774c3