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Update version.h - #349

Closed

19hello wants to merge 137 commits into

abacusmodeling:developfrom

19hello:newversion

Closed

Update version.h#349
19hello wants to merge 137 commits into
abacusmodeling:developfrom
19hello:newversion

Commits on Aug 11, 2025
- Feature: output symmetry information for LibRPA (#6435)
  maki49
  authored
  8a3ea2a
Commits on Aug 15, 2025
Commits on Aug 18, 2025
- Updata VERSION to 3.9.0.12 (#6442)
  sunliang98
  authored
  3063540
Commits on Aug 19, 2025
- fix some bugs and optimize out_struc in rpa (#6445)
  Fisherd99
  authored
  94f71a4
Commits on Aug 20, 2025
Commits on Aug 26, 2025
- Build(deps): Bump actions/upload-pages-artifact from 3 to 4 (#6456)
  dependabot[bot]
  authored
  d226739
- Toolchain intel update to fix issue #6190 (#6451)
  Kai Luo (罗凯)
  authored
  320226d
- Perf: optimize cuda version of cal_force_cc (#6450)
  dzzz2001
  authored
  a7cff68
Commits on Aug 27, 2025
- Accelerate cal_overlap. (#6460)
  ErjieWu
  authored
  41b5045
- Fix a bug caused by libtorch>=2.6.0. (#6461)
  ErjieWu
  authored
  20871ce
- update SIAB codes (#6462)
  mohanchen
  authored
  37bdf71
Commits on Aug 29, 2025
- Perf: cuSOLVER supports parallel solving of multiple k-point matrices (Useful information to know how to use different GPUs to diagonalize matrices from different k points) (#6464)
  dzzz2001
  authored
  8627dc5
- Update version to 3.9.0.13 (#6465)
  AsTonyshment
  authored
  9ab7b09
Commits on Aug 31, 2025
- Fix: Name conflict in pyabacus. (#6466)
  ErjieWu
  authored
  95c4d9a
- Delete useless codes in SIAB directory (#6467)
  
  mohanchen
  and
  sunliang98
  authored
  1b891d4
Commits on Sep 3, 2025
- Fix: Value error of vdrpre in DeePKS. (#6476)
  ErjieWu
  authored
  79ccdb4
- Refactor: remove the INPUTw input script and transfer parameters to INPUT (SIAB refactor 1/3) (#6475)
  kirk0830
  authored
  5b37f29
Commits on Sep 5, 2025
- Add test of out_alllog (#6482)
  AsTonyshment
  authored
  4e44caa
- Feature: Add support for ML EXX in training script. (#6479)
  sunliang98
  authored
  4da55e1
- add output information about device count (#6484)
  dzzz2001
  authored
  a6ced75
Commits on Sep 6, 2025
- Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals (#6483)
  xuan112358
  authored
  d71661d
- Update out_dmk and out_dmr (#6481)
  mohanchen
  authored
  9e6bb70
Commits on Sep 8, 2025
- Build(deps): Bump actions/setup-python from 5 to 6 (#6492)
  dependabot[bot]
  authored
  90ed1c4
- [Refactor] Move hardware initializer out from esolver code (#6494)
  Critsium-xy
  authored
  b6c4c75
Commits on Sep 9, 2025
Commits on Sep 10, 2025
- Fix dsp compilation problem (#6499)
  Critsium-xy
  authored
  a7255f2
- Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) (#6498)
  wangtianxiang
  authored
  305bbf6
Commits on Sep 11, 2025
- Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) (#6489)
  zgn-26714
  authored
  0817e32
Commits on Sep 12, 2025
- Update version to 3.9.0.14 (#6504)
  ErjieWu
  authored
  338dffa
Commits on Sep 13, 2025
- Fix : add overlap output for deepks_out_freq_elec (#6505)
  xuan112358
  authored
  e5500e5
- correct an output in LR hsolver (#6503)
  maki49
  authored
  10a9c41
Commits on Sep 15, 2025
- Refactor: change cal_proj() to cal_mul() in Exx_Opt_Orb (#6506)
  
  linpeize
  and
  PeizeLin
  authored
  bf2ff91
- fix: psi error for large system (#6501)
  
  dyzheng
  and
  dyzheng
  authored
  c3ff007
- Tests: Update DeePKS UT to make sure it covers some checks. (#6480)
  
  ErjieWu
  and
  mohanchen
  authored
  c931d97
Commits on Sep 16, 2025
- 1. Improve output accuracy of Exx_Opt_Orb (#6509)
  
  linpeize
  and
  PeizeLin
  authored
  3d1a861
- Refactor: EXX PW Code Structure (#6431)
  
  authored
  1bea8dd
Commits on Sep 17, 2025
- [Refactor] Move module_fft to source_base (#6508)
  Critsium-xy
  authored
  07658be
Commits on Sep 20, 2025
- Fix a minor bug in v_xc timer (#6514)
  AsTonyshment
  authored
  cb5ae35
- fix output bug (#6518)
  dzzz2001
  authored
  305b7d6
- fix memory leak (#6515)
  dzzz2001
  authored
  99720fe
- Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (#6490)
  
  authored
  002786e
Commits on Sep 22, 2025
- change fflush to flush (#6521)
  dzzz2001
  authored
  8ea115b
- Activate PW/GPU test for out_wfc_pw (#6523)
  Cstandardlib
  authored
  8a632e9
Commits on Sep 23, 2025
- Update output formats, prepare for ABACUS 3.11 version (#6522)
  mohanchen
  authored
  073f7dc
Commits on Sep 24, 2025
- Refactor: Simplify EXX related code in ESolver_KS_PW (#6530)
  
  authored
  18f1c79
- docs: Added keyword descriptions for the DFT-1/2 method. (#6528)
  Wuming-HUST
  authored
  bb0d003
Commits on Sep 25, 2025
- Fix: Plug memory leak in dav_subspace (#6532)
  Cstandardlib
  authored
  4289cec
- Move some codes out of esolver_fp (#6527)
  mohanchen
  authored
  860ce0f
Commits on Sep 27, 2025
- Add some timers related to FFT (#6537)
  mohanchen
  authored
  2a098b2
- Bump version to v3.9.0.15 (#6540)
  Cstandardlib
  authored
  b062b07
Commits on Sep 28, 2025
- Refactor: rename dngvd op (#6542)
  Cstandardlib
  authored
  240da39
Commits on Sep 29, 2025
- Move some output information out of ESolver_KS_PW, not an easy task, actually. (#6541)
  mohanchen
  authored
  5926001
Commits on Sep 30, 2025
Commits on Oct 1, 2025
- Fix the errors related to the "atomicAdd" function when building with libtorch-gpu. (#6551)
  ZhouXY-PKU
  authored
  ae3fdf9
- Add subspace diagonalization for orthogonal input (#6559)
  Cstandardlib
  authored
  5411878
Commits on Oct 3, 2025
- Fix: Fix the errors in building abacus with libtorch-gpu (#6554)
  sunliang98
  authored
  04b2922
- Performance: Optimizing EXX PW memory usage by calculating potential on the fly (#6560)
  
  authored
  2f10362
Commits on Oct 4, 2025
- change BFGS name and make lattice_change_cg and ions_move_cg shorter (#6517)
  
  19hello
  and
  Fei Yang
  authored
  bf4ce74
Commits on Oct 5, 2025
- Fix: EXX PW GPU (#6564)
  
  authored
  a9ac67f
Commits on Oct 6, 2025
- Make Esolver simpler (#6557)
  mohanchen
  authored
  59973ea
- Feature: add `ABFS_ORBITAL` and `ABFS_JLES_ORBITAL` in class `Exx_Opt_Orb` (#6561)
  
  linpeize
  and
  PeizeLin
  authored
  8ea1821
Commits on Oct 8, 2025
- Make ESolver simpler again (#6565)
  mohanchen
  authored
  79b2508
- Fix: reorder after_scf() call in after_opt() (#6570)
  sunliang98
  authored
  39d1383
Commits on Oct 9, 2025
- Clean and Reconstruct ESolver --- 3rd time (#6567)
  mohanchen
  authored
  d9ac0c6
Commits on Oct 10, 2025
Commits on Oct 11, 2025
- Use namespace instead of class for LapackConnector, remove lapack_wrapper (#6581)
  Cstandardlib
  authored
  e7ee599
- Modify bfgs test code (#6575)
  
  19hello
  and
  Fei Yang
  authored
  c66790b
Commits on Oct 12, 2025
- Docs: Update documentation of dft_functional (#6591)
  ahxbcn
  authored
  9ac9626
- Update update_cell.cpp to avoid numerical precision error issues. (#6594)
  ZhouXY-PKU
  authored
  487555c
Commits on Oct 13, 2025
Commits on Oct 15, 2025
- Add an interface for psi in esolver_ks_pw (#6599)
  mohanchen
  authored
  b2a0c8a
- Fix: Fix `cal_bandgap` for parallelism of k-points and band. (#6602)
  sunliang98
  authored
  1f86285
- Test: Fix the script for testing deepks_bandgap>1. (#6604)
  ErjieWu
  authored
  0733e2d
- [Feature] Add NEP as esolver (#6603)
  
  MoseyQAQ
  and
  mohanchen
  authored
  f6e15df
- fix relax_method parameter bug (#6605)
  
  19hello
  and
  Fei Yang
  authored
  6f277a7
Commits on Oct 18, 2025
Commits on Oct 19, 2025
- Update initialization of pw_wfc in esolver_ks.cpp, also some old gint has been deleted, E_bandgap has been changed to E_gap(k), struct efermi has been changed to Efermi (#6617)
  mohanchen
  authored
  e0823be
- Toolchain 202503 Version Update (#6615)
  
  authored
  388226b
Commits on Oct 21, 2025
Commits on Oct 22, 2025
Commits on Oct 24, 2025
- Update version to 3.9.0.17. (#6638)
  ZhouXY-PKU
  authored
  574b085
- Test: Add an integrate test for `out_chg` under OFDFT. (#6640)
  sunliang98
  authored
  0498d0f
Commits on Oct 26, 2025
- Test: Fix two bugs of test scripts (#6642)
  sunliang98
  authored
  cb0924b
- Update ESolver, simplify the ESolver_KS_LCAO class (#6636)
  mohanchen
  authored
  b6b20b2
- Fix: include elecstate_lcao in edm.cpp (#6644)
  ZhouXY-PKU
  authored
  2543590
Commits on Oct 27, 2025
- Test: Fix CMakeList.txt (#6645)
  sunliang98
  authored
  91d71e2
- Fix: fix declarations of some BLAS and LAPACK functions. (#6637)
  dzzz2001
  authored
  cd52ac3
- Fix: remove rwork from ssyevx function declaration (#6647)
  
  Kai Luo
  and
  kluonju
  authored
  0857ee1
Commits on Oct 28, 2025
- Feature: EXX PW supports k-point parallelism (#6648)
  
  authored
  ecb36de
Commits on Oct 29, 2025
- Fix: set the maximal cutoff radius of orbital as the lower bound of search_radius in neighboring search tasks carried in `out_mat_l` (#6653)
  kirk0830
  authored
  a201da3
- Feature: EXX PW supports a `ecut` different from `ecutrho` (#6650)
  
  authored
  efaf1e3
Commits on Oct 30, 2025
- Add: D3 zero-damping parameters for PBEsol (issue#6646) (#6660)
  kirk0830
  authored
  4e37d33
Commits on Nov 2, 2025
- refactor stress_ewa (#6669)
  dzzz2001
  authored
  ab87e38
- Refactor: RT-TDDFT ESolver `ESolver_KS_LCAO_TDDFT` (#6668)
  AsTonyshment
  authored
  704c671
- Refactor: Simplify functions in sparse_format. (#6606)
  ErjieWu
  authored
  fa1d1fd
Commits on Nov 4, 2025
Commits on Nov 5, 2025
- Remove DM from elecstate (#6675)
  mohanchen
  authored
  e12c403
- Fix: Update source_base/test_parallel/CMakeLists.txt (#6679)
  sunliang98
  authored
  41ddd13
Commits on Nov 6, 2025
Commits on Nov 7, 2025
- Fix DM in PEXSI (#6689)
  
  mohanchen
  and
  ZhouXY-PKU
  authored
  dad7304
- Fix a minor LaTeX rendering issue of td_ttype in doc (#6692)
  AsTonyshment
  authored
  1f926b8
- [Fix]An Intel Build test for abacus with PEXSI support (#6688)
  
  ZhouXY-PKU
  and
  mohanchen
  authored
  2add562
- Update version to v3.9.0.18 (#6690)
  ieiue
  authored
  483c6b8
Commits on Nov 10, 2025
- Add iostream include to cusolver.h (#6696)
  ieiue
  authored
  feb20e8
- Remove GlobalC::dftu (#6694)
  
  mohanchen
  and
  ZhouXY-PKU
  authored
  c3eb4e6
Commits on Nov 11, 2025
- Reducing the size of esolver_ks_lcao (#6697)
  mohanchen
  authored
  1c2a933
Commits on Nov 13, 2025
- fix the search radius in L calculator (#6705)
  maki49
  authored
  5a7a30a
- Fix: fix a bug caused by intel compiler (#6703)
  dzzz2001
  authored
  7baaab1
Commits on Nov 17, 2025
- update version.h
  Fei Yang
  committed
  d536135

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