Release v3.11.0-beta4 · deepmodeling/abacus-develop

New Features

Add optional DFT-D4 dispersion correction support by @Growl1234 in #7380
Add the framework of DFPT in plane wave basis by @mohanchen in #7356
DeePKS: support collinear spin (nspin=2) by @ErjieWu in #7433
Native Windows (MSYS2/MinGW-w64) build for ABACUS by @ErjieWu in #7423
feat(relax): output final CIF structure after relaxation by @mintleaf84 in #7452
Upload simplified hybrid gauge rt-tddft by @ESROAMER in #7429
Support more options and features in the new script for RT-TDDFT absorption spectrum by @AsTonyshment in #7464
Standardize Molden output and add Multiwfn-specific interface by @Stardust0831 in #7424

Fix: relax the parameter constraints of device DSP to allow bndpar+kpar by @Cstandardlib in #7420
Fix Molden GTO normalization and coordinate conversion by @Stardust0831 in #7421
fix(abacus-plot): fix reshape parameter and PDOS plotting issues by @mintleaf84 in #7455
fix(io): add space separators in out_mat_l format string by @mintleaf84 in #7454
fix(debug): remove incorrect assert for nullptr in Overlap and EKinetic by @mintleaf84 in #7460
Fix(md): correct FIRE force convergence checks by @wazichaoyingbi in #7458
[Fix] Raise WARNING QUIT while setting kpar>1 and use_k_continuity=1 at the same time by @ZhouXY-PKU in #7461

Refactor: Remove obsolete cross-device copy constructor in HamiltPW by @AsTonyshment in #7418
Refactor: move exx files by @linpeize in #7352
Refactor: Improve stability of KSDFT-generated ML descriptors by @sunliang98 in #7431
Formatting files in /source/source_hamilt/module_xc, try to remove GlobalC::exx_info by @mohanchen in #7399
Update the output of OFDFT, particularly for the ML part by @mohanchen in #7383

perf(gint): shape-exact bucketing + tile ladder + wide-LDS vbatched GEMM by @dzzz2001 in #7395
perf(pw_basis): optimize FFT data reordering with memcpy SIMD vectorization by @Semt0 in #7432
Perf: OpenMP cache blocking and SIMD for PW_Basis FFT transform copy routines by @MiniYuanBot in #7439
Perf: parallelize count_pw_st with OpenMP collapse(2) by @MiniYuanBot in #7438

Fix(test): correct lattice constant in STRU by @wazichaoyingbi in #7459
Build(deps): Bump codecov/codecov-action from 6 to 7 by @dependabot[bot] in #7450

Full Changelog: v3.11.0-beta.3...v3.11.0-beta.4