Releases: abacusmodeling/abacus-develop
Releases · abacusmodeling/abacus-develop
v3.9.0.19
What's Changed
Feature
- [Feature] Allow using multiple nodes to caculate on DSP hardware by @Critsium-xy in deepmodeling#6708
- Feature: add xc output info by @linpeize in deepmodeling#6715
Fix
- Add iostream include to cusolver.h by @ieiue in deepmodeling#6696
- Fix the search radius for calculating angular momentum matrices by @maki49 in deepmodeling#6705
- Fix: fix a bug caused by intel compiler by @dzzz2001 in deepmodeling#6703
- [Fix]An Intel Build test for abacus with PEXSI support(PART II) by @ZhouXY-PKU in deepmodeling#6707
- Fix: Bug in EXX PW, nspin=2 due to wrong k-point index by @Flying-dragon-boxing in deepmodeling#6721
- Update Cereal URL in FindCereal.cmake by @ZhouXY-PKU in deepmodeling#6722
- Update LibRI URL in FindLibRI.cmake to use codeload for fetching by @kluonj in deepmodeling#6723
- Fix: Fix coverage test by @sunliang98 in deepmodeling#6725
Refactor
- Remove GlobalC::dftu by @mohanchen in deepmodeling#6694
- Reducing the size of esolver_ks_lcao by @mohanchen in deepmodeling#6697
- Refactor&Feature: Package some parameters in DeePKS for simplification & update HR precalc output. by @ErjieWu in deepmodeling#6706
- Changed the positions of the template class declarations in rdmft_tools.cpp by @ZhouXY-PKU in deepmodeling#6712
- [Refactor] Using a INPUT parameter to adjust dsp cards count by @Critsium-xy in deepmodeling#6717
- Refactor: Support RT-TDDFT EDM calculation in Tensor by @AsTonyshment in deepmodeling#6726
Doc
- Toolchain and docs modification by @QuantumMisaka in deepmodeling#6718
- modify the description of the BFGS parameter by @19hello in deepmodeling#6710
Version Update
- update version to v3.9.0.19 by @19hello in deepmodeling#6720
Full Changelog: deepmodeling/abacus-develop@v3.9.0.18...v3.9.0.19
LTSv3.10.1
Bug Fix:
- add check and update code format in exx by @linpeize in deepmodeling#6244
- add exx nscf file check by @linpeize in deepmodeling#6289
- fix bug in Pseudopot_upf::set_empty_element() by @linpeize in deepmodeling#6424
- Cherry-picked #5775 to resolve the single-precision version error. by @zgn-26714 in deepmodeling#6418
- Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0 by @dyzheng in deepmodeling#6550
- Fix: stress error with nscf by @dyzheng in deepmodeling#6556
- fix: the Nan value when rho is negative in ELF by @pxlxingliang in deepmodeling#6574
- cherry-pick #6233: Resolve MPI communication issue (R coordinate mismatch problem during sparse matrix generation) by @zgn-26714 in deepmodeling#6555
- refactor: output the latest structure to STRU_NOW.cif in relax/cell-relax by @pxlxingliang in deepmodeling#6587
- Fix: screen output redundant by @dyzheng in deepmodeling#6621
- Fix: do not overwrite the input k-point weights in
ibz_kpointby @maki49 in deepmodeling#6552 - Update supported shorthand names of xc functionals from develop branch by @ahxbcn in deepmodeling#6629
- Fix: Use B3LYP does not enter Exx loop by @ahxbcn in deepmodeling#6663
- fix the input parameter in examples/spin_polarized/ATOM/INPUT by @pxlxingliang in deepmodeling#6661
- Add: D3 zero-damping parameters for PBEsol (issue#6646) (#6660) by @dyzheng in deepmodeling#6670
- Fix the wrong HF Coulomb at nspin=2 by @maki49 in deepmodeling#6672
- Fix nspin=2 bug in write_Vxc by @maki49 in deepmodeling#6702
Performance:
- Feature: Implement cal_force_op for sincos parallel by @jieli-matrix in deepmodeling#6265
- Removed the temporary variable
DMRGint_fullwhen transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in deepmodeling#6487 - Removed the temporary variable hRGintCd when transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in deepmodeling#6488
- Added the serial version incorporating code changes from #6487 and #6488. by @zgn-26714 in deepmodeling#6511
- Fixed memory leaks and output bugs according to #6515 and #6518. by @zgn-26714 in deepmodeling#6585
- cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set by @zgn-26714 in deepmodeling#6583
- Refactor: decrease memory cost of get_s (#5979) by @dyzheng in deepmodeling#6627
- Feature: add use_k_continuity method for initializing psi with PW base by @dyzheng in deepmodeling#6724
Build
- [LTS] update toolchain version to 202502 by @QuantumMisaka in deepmodeling#6203
- CI & CD : Trigger devcontainer build for LTS branches and tags by @jieli-matrix in deepmodeling#6210
- Cherry-pick #6337 to resolve the issue where the LTS branch doesn't compile on CUDA Version >= 12.9 (issue #6443). by @zgn-26714 in deepmodeling#6584
- [LTS] cherry-pick toolchain-202503 update to LTS by @QuantumMisaka in deepmodeling#6630
- [LTS][develop][Toolchain] fix elpa-gpu installation problem in toolchain 202503 by @QuantumMisaka in deepmodeling#6631
- [LTS] Version update to v3.10.1 by @dyzheng in deepmodeling#6651
- Fix: update dockerfile to install LTS version by @dyzheng in deepmodeling#6666
Full Changelog: deepmodeling/abacus-develop@LTSv3.10.0...v3.10.1
v3.9.0.18
What's Changed
Feature
- Feature: EXX PW supports k-point parallelism by @Flying-dragon-boxing in deepmodeling#6648
- Feature: EXX PW supports a
ecutdifferent fromecutrhoby @Flying-dragon-boxing in deepmodeling#6650 - Feature: D3 zero-damping parameters for PBEsol (issue#6646) by @kirk0830 in deepmodeling#6660
- Add new blas/lapack interfaces by @Cstandardlib in deepmodeling#6658
Fix
- Fix: include elecstate_lcao in edm.cpp by @ZhouXY-PKU in deepmodeling#6644
- Fix: fix declarations of some BLAS and LAPACK functions. by @dzzz2001 in deepmodeling#6637
- Fix: remove rwork from ssyevx function declaration by @kluonj in deepmodeling#6647
- Fix: set the maximal cutoff radius of orbital as the lower bound of search_radius in neighboring search tasks carried in
out_mat_lby @kirk0830 in deepmodeling#6653 - Fix: Add template disambiguator for certain
Tensoraccess inESolver_KS_LCAO_TDDFTby @AsTonyshment in deepmodeling#6678 - Fix: Fix the compilation error of unit tests under source_base by @sunliang98 in deepmodeling#6679
- Fix compilation error on Sunway by @Critsium-xy in deepmodeling#6683
- Fix: Resolve the compilation error in the Intel oneAPI 2025.3 container. by @sunliang98 in deepmodeling#6677
- Fix DM in PEXSI by @mohanchen in deepmodeling#6689
- [Fix]An Intel Build test for abacus with PEXSI support(PART I) by @ZhouXY-PKU in deepmodeling#6688
Refactor
- Refactor: refactor stress_ewa by @dzzz2001 in deepmodeling#6669
- Refactor: RT-TDDFT ESolver
ESolver_KS_LCAO_TDDFTby @AsTonyshment in deepmodeling#6668 - Refactor: Simplify functions in sparse_format. by @ErjieWu in deepmodeling#6606
- Refactor: Modify the call to
Parallel_Orbitalin RT-TDDFT and remove unnecessary code inctrl_output_tdby @AsTonyshment in deepmodeling#6674 - Refactor: change the readin directory of deepks_projdm.dat by @ErjieWu in deepmodeling#6673
- Refactor energy-density matrix in RT-TDDFT to replace raw ScaLAPACK and BLAS calls with
ScalapackConnectorandBlasConnectorinterfaces by @AsTonyshment in deepmodeling#6687 - Remove DM from elecstate by @mohanchen in deepmodeling#6675
- Update ESolver, simplify the ESolver_KS_LCAO class by @mohanchen in deepmodeling#6636
Test
- Test: Add an integrate test for
out_chgunder OFDFT. by @sunliang98 in deepmodeling#6640 - Test: Fix two bugs of test scripts by @sunliang98 in deepmodeling#6642
- Test: Fix a bug about
MKL_SCALAPACKinCMakeLists.txtby @sunliang98 in deepmodeling#6645
Doc
- Doc: Fix a minor LaTeX rendering issue of parameter
td_ttypein doc by @AsTonyshment in deepmodeling#6692
New Contributors
- @kluonj made their first contribution in deepmodeling#6647
- @ieiue made their first contribution in deepmodeling#6690
Full Changelog: deepmodeling/abacus-develop@v3.9.0.17...v3.9.0.18
v3.9.0.17
What's Changed
Feature
- [Feature] Add current dependent potential for TD-OFDFT by @lyb9812 in deepmodeling#6593
- [Feature] Add NEP as esolver (Useful information to know that NEP has been interfaced with ABACUS) by @MoseyQAQ in deepmodeling#6603
- Toolchain 202503 Version Update by @QuantumMisaka in deepmodeling#6615
- [Feature] Add float copy function in blas_connector by @Critsium-xy in deepmodeling#6625
Fix
- Update update_cell.cpp to avoid numerical precision error issues. by @ZhouXY-PKU in deepmodeling#6594
- Fix: Resolve the output of E_bandgap by @sunliang98 in deepmodeling#6590
- Fix the unmatched timer tick of DiagoIterAssist::diag_subspace by @Cstandardlib in deepmodeling#6598
- Fix: Fix
cal_bandgapfor parallelism of k-points and band. by @sunliang98 in deepmodeling#6602 - [develop][Toolchain] fix elpa-gpu installation problem in toolchain by @QuantumMisaka in deepmodeling#6632
- [Toolchain] Fix AOCL linking problem and other ver-202503 patch by @QuantumMisaka in deepmodeling#6623
- Fix a output bug when using MPI in DeePKS. by @ErjieWu in deepmodeling#6626
- fix relax_method parameter bug by @19hello in deepmodeling#6605
Refactor
- Refactor: Use namespace instead of class for LapackConnector by @Cstandardlib in deepmodeling#6581
- Add an interface for psi in esolver_ks_pw by @mohanchen in deepmodeling#6599
- Delete update_pot() in ESolver by @mohanchen in deepmodeling#6614
- Refactor ESolver continues, I move charge mixing codes to module_charge by @mohanchen in deepmodeling#6616
- remove vector in bfgs and remove const number by @19hello in deepmodeling#6613
- 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 by @mohanchen in deepmodeling#6617
- Refactor: Unify standard/generalized eig driver of LAPACK by @Cstandardlib in deepmodeling#6610
- Refactor: move
Exx_Abfs::Abfs_IndextoElement_Basis_Indexby @linpeize in deepmodeling#6622 - Update ESolver psi and delete some gint codes by @mohanchen in deepmodeling#6619
- Refactor: remove old gint module code by @dzzz2001 in deepmodeling#6635
Test
- Modify BFGS test code by @19hello in deepmodeling#6575
- Test: Fix the script for testing deepks_bandgap>1. by @ErjieWu in deepmodeling#6604
Doc
- Docs: Update documentation of dft_functional by @ahxbcn in deepmodeling#6591
Version Update
- Update version to 3.9.0.17. by @ZhouXY-PKU in deepmodeling#6638
New Contributors
- @MoseyQAQ made their first contribution in deepmodeling#6603
Full Changelog: deepmodeling/abacus-develop@v3.9.0.16...v3.9.0.17
v3.9.0.16
What's Changed
Feature
- [Feature] Adapt ABACUS to newest version of mtblas and mtfft by @Critsium-xy in deepmodeling#6548
- [Feature] TD-OFDFT by @lyb9812 in deepmodeling#6538
- Add subspace diagonalization for orthogonal input by @Cstandardlib in deepmodeling#6559
- Performance: Optimizing EXX PW memory usage by calculating potential on the fly by @Flying-dragon-boxing in deepmodeling#6560
- Feature: add
ABFS_ORBITALandABFS_JLES_ORBITALin classExx_Opt_Orbby @linpeize in deepmodeling#6561
Fix
- Fix the errors related to the "atomicAdd" function when building with libtorch-gpu. by @ZhouXY-PKU in deepmodeling#6551
- Fix: Fix the errors in building abacus with libtorch-gpu by @sunliang98 in deepmodeling#6554
- Fix: EXX PW GPU by @Flying-dragon-boxing in deepmodeling#6564
- Fix: restore
out_chgfor OFDFT by @sunliang98 in deepmodeling#6570 - Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2. by @Wuming-HUST in deepmodeling#6573
- [Fix] Fix problems in the latest develop version causing compilation error on DSP hardware. by @Critsium-xy in deepmodeling#6577
Refactor
- Refactor: rename dngvd op by @Cstandardlib in deepmodeling#6542
- Move some output information out of ESolver_KS_PW, not an easy task, actually. by @mohanchen in deepmodeling#6541
- Refactor: rename dngvd files by @Cstandardlib in deepmodeling#6543
- Removed the temporary variable hr_Gint_full_ when transitioning from 2D block parallelism to serial in Hcontainer (develop) by @zgn-26714 in deepmodeling#6510
- change BFGS name and make lattice_change_cg and ions_move_cg shorter by @19hello in deepmodeling#6517
- Make Esolver simpler by @mohanchen in deepmodeling#6557
- Make ESolver simpler again by @mohanchen in deepmodeling#6565
- Clean and Reconstruct ESolver --- 3rd time by @mohanchen in deepmodeling#6567
- Update DeePKS and do some reconstructions by @mohanchen in deepmodeling#6576
- The United Connector of LAPACK by @Cstandardlib in deepmodeling#6579
Version Update
- Update version.h by @Critsium-xy in deepmodeling#6580
New Contributors
- @ZhouXY-PKU made their first contribution in deepmodeling#6551
Full Changelog: deepmodeling/abacus-develop@v3.9.0.15...v3.9.0.16
v3.9.0.15
What's Changed
Feature
- Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set) by @Wuming-HUST in deepmodeling#6490
Fix
- Fix : add overlap output for deepks_out_freq_elec by @xuan112358 in deepmodeling#6505
- Fix: correct an output in LR hsolver by @maki49 in deepmodeling#6503
- fix: psi error for large system by @dyzheng in deepmodeling#6501
- Fix a minor bug in
v_xctimer by @AsTonyshment in deepmodeling#6514 - Fix: fix output bug by @dzzz2001 in deepmodeling#6518
- Fix: fix memory leak in gint module by @dzzz2001 in deepmodeling#6515
- Fix: replace fflush with flush by @dzzz2001 in deepmodeling#6521
- Fix: Plug memory leak in dav_subspace by @Cstandardlib in deepmodeling#6532
Refactor
- Refactor: change cal_proj() to cal_mul() in Exx_Opt_Orb by @linpeize in deepmodeling#6506
- Refactor: EXX PW Code Structure by @Flying-dragon-boxing in deepmodeling#6431
- [Refactor] Move module_fft to source_base by @Critsium-xy in deepmodeling#6508
- Refactor: Simplify EXX related code in ESolver_KS_PW by @Flying-dragon-boxing in deepmodeling#6530
- Move some codes out of esolver_fp by @mohanchen in deepmodeling#6527
-
- Improve output accuracy of Exx_Opt_Orb by @linpeize in deepmodeling#6509
- Update output formats, prepare for ABACUS 3.11 version by @mohanchen in deepmodeling#6522
- Add some timers related to FFT by @mohanchen in deepmodeling#6537
Test
- Tests: Update DeePKS UT to make sure it covers some checks. by @ErjieWu in deepmodeling#6480
- Tests: Activate PW/GPU test for out_wfc_pw by @Cstandardlib in deepmodeling#6523
Docs
- docs: Added keyword descriptions for the DFT-1/2 method. by @Wuming-HUST in deepmodeling#6528
Version Update
- Bump version to v3.9.0.15 by @Cstandardlib in deepmodeling#6540
New Contributors
- @Wuming-HUST made their first contribution in deepmodeling#6490
Full Changelog: deepmodeling/abacus-develop@v3.9.0.14...v3.9.0.15
v3.9.0.14
What's Changed
New feature
- Feature: Add support for ML EXX in training script. by @sunliang98 in deepmodeling#6479
- Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals by @xuan112358 in deepmodeling#6483
- Feature: support NVTX profiling via timer_enable_nvtx flag by @wangtianxiang in deepmodeling#6495
Fix
- Fix: Name conflict in pyabacus. by @ErjieWu in deepmodeling#6466
- Fix: Value error of vdrpre in DeePKS. by @ErjieWu in deepmodeling#6476
- Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and switch to nvtx3 headers when CUDA_VERSION >= 12090 by @wangtianxiang in deepmodeling#6497
- [Bug] Fix dsp compilation error by @Critsium-xy in deepmodeling#6499
- Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) by @wangtianxiang in deepmodeling#6498
Refactor
- Delete useless codes in SIAB directory by @mohanchen in deepmodeling#6467
- Refactor: remove the INPUTw input script and transfer parameters to INPUT (SIAB refactor 1/3) by @kirk0830 in deepmodeling#6475
- add output information about device count by @dzzz2001 in deepmodeling#6484
- Update out_dmk and out_dmr by @mohanchen in deepmodeling#6481
- [Refactor] Move hardware initializer out from esolver code by @Critsium-xy in deepmodeling#6494
- Build(deps): Bump actions/setup-python from 5 to 6 by @dependabot[bot] in deepmodeling#6492
- Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) by @zgn-26714 in deepmodeling#6489
Tests&Docs
- Test: Add test for
out_alllogto ensure the output log filenames are correct by @AsTonyshment in deepmodeling#6482
Perf
- Perf: Optimize Davidson by fusing operators, offloading CPU computation to GPU, and reducing memory transfers by @wangtianxiang in deepmodeling#6493
Version Updates
- Update version to 3.9.0.14. by @ErjieWu in deepmodeling#6504
New Contributors
- @wangtianxiang made their first contribution in deepmodeling#6495
Full Changelog: deepmodeling/abacus-develop@v3.9.0.13...v3.9.0.14
v3.9.0.13
What's Changed
Fix
- fix some bugs and optimize out_struc in rpa by @Fisherd99 in deepmodeling#6445
- Fix: Fix regex pattern for extracting version in version_check.yml by @sunliang98 in deepmodeling#6446
- Toolchain intel update to fix issue #6190 by @kluophysics in deepmodeling#6451
- Fix a bug caused by libtorch>=2.6.0. by @ErjieWu in deepmodeling#6461
Refactor
- Build(deps): Bump actions/checkout from 4 to 5 by @dependabot[bot] in deepmodeling#6444
- Build(deps): Bump actions/upload-pages-artifact from 3 to 4 by @dependabot[bot] in deepmodeling#6456
- update SIAB codes by @mohanchen in deepmodeling#6462
Perf
- Perf: add cuda version of cal_force_ew by @dzzz2001 in deepmodeling#6448
- Perf: optimize cuda version of cal_force_cc by @dzzz2001 in deepmodeling#6450
- Perf: Accelerate cal_overlap in get_s calculation. by @ErjieWu in deepmodeling#6460
- 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) by @dzzz2001 in deepmodeling#6464
Version Updates
- Update version to 3.9.0.13 by @AsTonyshment in deepmodeling#6465
New Contributors
- @Fisherd99 made their first contribution in deepmodeling#6445
Full Changelog: deepmodeling/abacus-develop@v3.9.0.12...v3.9.0.13
v3.9.0.11
What's Changed
Feature
- Feature: EXX PW GPU Support by @Flying-dragon-boxing in deepmodeling#6407
Fix
- Fix CUDA warning by including internal header file device_functions.h that is not allowed by @Cstandardlib in deepmodeling#6399
- Fix warnings in *_mixing.h by partially overridden by @Cstandardlib in deepmodeling#6401
- Fix control flow of occNum_func in rdmft_tools to include default value control flow by @Cstandardlib in deepmodeling#6403
- Fix: fix exx_gamma_extrapolation error in MPI by @Flying-dragon-boxing in deepmodeling#6404
- Fix rt-tddft crash by @ESROAMER in deepmodeling#6410
- Remove blas/lapack_connector.h that are not referenced in test by @Cstandardlib in deepmodeling#6413
- Fix: Numerical error in pyabacus. by @ErjieWu in deepmodeling#6414
- Fix: wrong name in cuda "lapack" interface by @Flying-dragon-boxing in deepmodeling#6411
- fix bug in Pseudopot_upf::set_empty_element() by @linpeize in deepmodeling#6423
Refactor
- Clean dependency: remove headers scalapack_connector that are not actually referenced by @Cstandardlib in deepmodeling#6396
- Remove unreferenced blas_connector.h header by @Cstandardlib in deepmodeling#6398
- Remove lapack_connector.h that are not referenced by @Cstandardlib in deepmodeling#6400
- Refactor: changed cereal url with codeload by @kluophysics in deepmodeling#6408
Full Changelog: deepmodeling/abacus-develop@v3.9.0.10...v3.9.0.11
v3.9.0.10
What's Changed
Fix
- Fix: Fix memory leak introduced by new gint module by @dzzz2001 in deepmodeling#6375
- Fix a bug for the output information after relaxation by @mohanchen in deepmodeling#6395
Feature
- Feature: Implement Xu-Wang-Ma KEDF by @sunliang98 in deepmodeling#6359
- Print eigenvalues for all k-points in running log when kpar > 1 by @lanshuyue in deepmodeling#6367
- Uploading hybrid gauge tddft by @ESROAMER in deepmodeling#6369
- Feature: Support linear combination of coulomb_param for EXX PW by @Flying-dragon-boxing in deepmodeling#6371
- Add use sw and fix Floating point exception by @A-006 in deepmodeling#6372
- Feature: support the output of matrix representation of symm_ops by @kirk0830 in deepmodeling#6390
- Feature: Output real space wavefunction and partial charge density when
device=gpuby @AsTonyshment in deepmodeling#6391
Refactor
- [Refactor] Move module_parameter to source_io. Reorganize source_lcao by @Critsium-xy in deepmodeling#6358
- Refactor: the initialization scheme in LRI_CV by @1041176461 in deepmodeling#6363
- Refactor: Remove redundant Input_para from ESolver Class by @sunliang98 in deepmodeling#6370
- refactor Exx_Opt_Orb by @linpeize in deepmodeling#6378
- Refactor: Optimize RT-TDDFT dipole moment output by @AsTonyshment in deepmodeling#6393
- [Refactor] Rename grid to module_grid and genelpa to module_genelpa by @Critsium-xy in deepmodeling#6386
- [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base by @Critsium-xy in deepmodeling#6388
- Improve md calculation stress output in running log by @lanshuyue in deepmodeling#6366
- Update the output formats of rt-TDDFT by @mohanchen in deepmodeling#6381
- Update the outputs of geometry relaxation by @mohanchen in deepmodeling#6387
Perf
- Perf: support GPU version of cal_force_cc with LCAO basis by @dzzz2001 in deepmodeling#6392
Version Updates
- bump version to 3.9.0.10 by @Cstandardlib in deepmodeling#6397
Full Changelog: deepmodeling/abacus-develop@v3.9.0.9...v3.9.0.10