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Releases: deepmodeling/abacus-develop

v3.7.1

12 Jul 08:33
2bead10
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CI

Fix

Refactor

Full Changelog: v3.7.0...v3.7.1

v3.7.0

27 Jun 10:05
a339356
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What's Changed

Feature

Fix

  • Fix: BLACS lib in unit test by @jinzx10 in #4338
  • Fix: report error when fr-uspp used in linear calculations by @YuLiu98 in #4348
  • Fix: address memory leak with single precision by @denghuilu in #4492
  • Fix: correct the dimension of wfc_k_grid for allocating memory in istate_envelope function by @kirk0830 in #4494
  • fix the output format in aveElecStatPot.py by @xdzhu in #4367
  • Fix: support cross-boundary structures in orbital generation by @jinzx10 in #4376
  • Fix: matrix bug in uspp by @YuLiu98 in #4397
  • Fix: no inversion symmetry, reset symmetry of SOC calculation to -1 by @dyzheng in #4375
  • Fix: improve the precision according to issue#4183 by @kirk0830 in #4460
  • Fix: remove the warning_quit when there are more than 50 basis of one atom by @kirk0830 in #4461
  • Fix: correct function read_abacus_lowf by @kirk0830 in #4433
  • fix: fix the incorrect usage of macro #elif by @pxlxingliang in #4478
  • Fix: bug in mulliken output by @hongriTianqi in #4463

Test

Perf

  • Perf: Optimize hsolver GPU code (useful information of GPU optimization: __syncwarp() should be used instead of __syncthreads()) by @OldDriver233 in #4295
  • Perf: remove unnecessary sync for cuda ops by @caic99 in #4361
  • Perf: reduce data transmission in the GPU code of module_gint by @dzzz2001 in #4356
  • Perf: use less memory and optimize performance to calculate force and stress in pw base by @dyzheng in #4047

Docs

Refactor

  • Refactor: redesign the constructor and member variables of davsubspace class by @haozhihan in #4330
  • Update before_all_runners in ESolver by @mohanchen in #4334
  • Add and Remove some functions in klist.h etc by @Haerxile in #4257
  • Update write_potential and "others" function in ESolver by @mohanchen in #4336
  • Update the 'calculation' description in the documents and fix a small bug in elecstate_energy.cpp, update set_force and set_stress in LCAO_matrix by @mohanchen in #4340
  • refactor: separate the print_psi from wfc_2d_to_grid and remove the invalid call by @pxlxingliang in #4268
  • refactor: remove the usused LOC in getForceStress by @pxlxingliang in #4343
  • Modify the average electrostatic potential script (Useful Information:How to plot electrostatic potential) by @xdzhu in #4350
  • Refactor: replace cudamalloc and cudafree with cuda_mem_wrapper by @dzzz2001 in #4347
  • Refactor: Remove DiagoIterAssist dependencies in DiagoDavid by @Cstandardlib in #4346
  • CI: add pre-commit.ci to apply clang-format and clang-tidy fixes by @caic99 in #4225
  • Using the standard CUDA <<<...>>> syntax to avoid compilation errors. by @LiuXiaohui123321 in #4362
  • Refactor: add alternatives to functions LOWF::gamma_file and LOWF::allocate_k by @kirk0830 in #4331
  • Refactor: change R_index in class AtomPair to type ModuleBase::vector3<int> by @DylanWRh in #4243
  • Refactor: remove Kubo-Greenwood and DOS functions from esolver by @Qianruipku in #4355
  • Add header file when using memset() function to avoid compi… by @LiuXiaohui123321 in #4380
  • Refactor: replace pointer to Diago_DavSubspace with object by @Cstandardlib in #4386
  • Refactor: delete some useless files in module_psi/kernel/ folder by @haozhihan in #4391
  • bug: warning_quit when reading WFC file failed. by @pxlxingliang in #4388
  • Refactor istate_charge.cpp using new DensityMatrix class by @AsTonyshment in #4392
  • Refactor: remove unused class Output_Interface by @hongriTianqi in #4394
  • Update LCAO_matrix and related functions and delete LCAO_gen_fixedH by @mohanchen in #4400
  • Add several warning quits in DensityMatrix and Gint when parameters are not initialized by @AsTonyshment in #4389
  • delete 31 double arrays in LCAO_matrix, add a new class named force_stress_arrays.h used in force and stress calcualtions by @mohanchen in #4407
  • Refactor: Initial removal of Hamilt from diag_once func in Davsubspace by @haozhihan in #4398
  • Refactor: Mulliken output codes with more flexible io interfaces by @hongriTianqi in #4359
  • Refactor: extracted transpose parameter checking routine of gemm/v by @OldDriver233 in #4279
  • Adding comments and modifying properties in the PW module by @DoctorDra in #4405
  • Refactor: remove useless function from wavefunc by @Qianruipku in #4408
  • Refactor: move snap_psibeta_half_tddft to module_tddft by @jinzx10 in #4414
  • Refactor: Initial removal of psi::Psi<T, Device> from Diago_DavSubspace by @haozhihan in #4416
  • Use Vector to replace new and delete in gint,spilt gint_tools and change Makefile,remove ORB in gint by @A-006 in #4353
  • Refactor: 1. change "enum calculation_type" to "enum class calculation_type" for safety by @PeizeLin in #4319
  • Refactor: delete some variables of LCAO_Matrix by @WHUweiqingzhou in #4415
  • refactor: output sparse DMR by Output_HContainer instead of output_dm1.h/cpp by @pxlxingliang in #4374
  • Refactor: replace pointer to Diago classes with object by @Cstandardlib in #4409
  • Build: disable build libm by default by @caic99 in https://github.com/deepmodeling/a...
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v3.6.5

07 Jun 12:26
9084ccc
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What's Changed

Feature

  • Feature : set deepks_equiv as input variable by @wenfei-li in #4195
  • Feature: Input and output vector potential in tddft calculation by @ESROAMER in #4173
  • Feature: a better looking of SCF iteration information on screen by @kirk0830 in #4185
  • Feature : printing initial charge density by @wenfei-li in #4254

Fix

  • Fix: address the atomicAdd error by @denghuilu in #4234
  • Fix: replace cal_stress in GPU relax calculation,use NUM_STREAM in INPUT file and fix memory leak in force calculation by @A-006 in #4200
  • Fix: add one whitespaces between each column of scf stdout by @kirk0830 in #4252
  • Fix: fix the bug in dav gpu code and add more integrate test for GPU by @haozhihan in #4265
  • Fix: makefile cannot compile tests in module_pw by @Qianruipku in #4270
  • Fix: fix cusolver error under multi-k situation by @dzzz2001 in #4278
  • Fix: present orb_matrix file is not safely written/renamed by @kirk0830 in #4299

Perf

  • Perf: split code_gen.cpp to reduce compilation time by @dzzz2001 in #4210
  • Perf: optimize single-process performence of cusolver by @dzzz2001 in #4191
  • Perf: optimize single-process performence of cusolver by @dzzz2001 in #4191
  • Perf: Incorporate OpenMP in the force and rho computations on the GPU by @dzzz2001 in #4280
  • Perf: optimize psir_dot function in gint_rho_gpu.cu by @dzzz2001 in #4326

Refactor

  • Refactor: Remove unused function Gint_Gamma::vl_grid_to_2D and related variables by @DylanWRh in #4229
  • Refactor: rename diago_blas to diago_scalapack by @haozhihan in #4233
  • Refactor: Modify class BaseMatrix by @DylanWRh in #4239
  • Refactor: remove all globalV in diago_david by @haozhihan in #4211
  • Refactor: simplified Parallel_2d interface by @jinzx10 in #4237
  • Refactor: Replace modify the functions form cu files to cpp files by @A-006 in #4245
  • Refactor: Encapsulation of K_point modules by @jwsyzy in #4240
  • Refactor LCAO force: merge gamma and k by @maki49 in #4263
  • Refactor: Remove Unused chg_extrap = dm INPUT Parameter Code by @AsTonyshment in #4285
  • Refactor: Remove redundant function and modify comments in the PW module by @yang2022i in #4271
  • Refactor: eliminate most use of LOWF instance in esolver - step 1 by @kirk0830 in #4273
  • Refactor Separate the coupled GPU task functions. by @A-006 in #4281
  • Refactor: Improve the parallel part of the K-point module by @jwsyzy in #4289
  • Refactor: delete GlobalV::CURRENT_SPIN in code by @dyzheng in #4301
  • Refactor: removal of GlobalC::UOT by @jinzx10 in #4322

Test

  • Test: Modify the input file of examples/interface_wannier90 to run the Wannier90 interface correctly. by @jingan-181 in #4236
  • test: modify the script to read energy from running_wcf_xx.log in example/bsse by @pxlxingliang in #4259
  • CI: build docs only for main repo by @caic99 in #4306

Doc

Full Changelog: v3.6.4...v3.6.5

v3.6.4

24 May 10:06
119e14d
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What's Changed

Doc

Feature

Feature

Fix

Refactor

Test

New Contributors

Full Changelog: v3.6.3...v3.6.4

v3.6.3

11 May 03:35
922db46
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What's Changed

Feature

  • Feature : descriptors for equivariant DeePKS by @wenfei-li in #3894
  • Feature : reading and writing of h(r) and dm(r) in npz format by @wenfei-li in #4066
  • Feature: write local-XC and EXX part of band(orbital) energy along with the XC matrix by @maki49 in #4013
  • Feature: add device error check for functions within device.cpp by @denghuilu in #4106
  • Improve output of H and S matrices: output matrices when the self-consistent iteration steps reach scf_nmax, even if the charge density doesn't converge. by @LiuXiaohui123321 in #4147

Docs

Fix

Refactor

  • Refactor istate_charge.cpp to reduce dependence on other modules by @AsTonyshment in #4086
  • Refactor: optimized cubic spline by @jinzx10 in #4081
  • Replace “lm->paraV” with “paraV” to simpifier parameters by @A-006 in #4110

Build & Test

New Contributors

Full Changelog: v3.6.2...v3.6.3

v3.6.2

28 Apr 02:11
f372175
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Feature

Fix

Test and Docs

New Contributors

Full Changelog: v3.6.1...v3.6.2

v3.6.1

14 Apr 09:43
43cde6d
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What's Changed

Feature

Fix

CI

Docs

Perf

  • Improve the performence of dav-subspace method in pw basis by @haozhihan in #3953
  • use converged occupation matrix for initial DFTU calculation in MD calculation by @dyzheng in #3837

Refactor

Test

New Contributors

Full Changelog: v3.6.0...v3.6.1

v3.6.0

27 Mar 10:55
5b263cb
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What's Changed

Feature

  • Feature: release numerically stable QO with hands-on manual in tools/qo/ by @kirk0830 in #3669
  • Feature: make mixing restarts if mixing_restart is smaller than drho by @WHUweiqingzhou in #3681
  • Feature: Pythonization of ModuleNAO by @jieli-matrix in #3642
  • Feature: Add readin-json support by @grysgreat in #3648
  • Feature: Pythonization of NumericalRadial by @jieli-matrix in #3712
  • Feature: output dkin for metaGGA calculations by @WHUweiqingzhou in #3700
  • Feature: Visualize numerical orbital in pyabacus by @jieli-matrix in #3726
  • Feature: enable the construction of RadialSet from individual spherical Bessel function by @jinzx10 in #3721
  • Feature: QO MPI parallelization on both k and cell vector R when calculating overlap matrix by @kirk0830 in #3707
  • Feature & Refactor: restart from Hexx by @maki49 in #3451
  • Feature: new method of DFT+U calculation, add parametor "onsite_radius" for projections modulation. by @dyzheng in #3682

Tests

Refactor

  • Refactor: move Module_IO::output_radial into RadialSet class to make module_io and module_nao decoupled by @kirk0830 in #3680
  • Reflactor: new json array support and add json tree of abacus-output by @grysgreat in #3687
  • Refactor: Removed GlobalVs related to function ModuleIO::write_dm by @AsTonyshment in #3797
  • Refactor: Removed GlobalVs related to module_io/istate_envelope.cpp by @AsTonyshment in #3801
  • Refactor: remove some global variables in read_dm and read_wfc_nao by @dzzz2001 in #3794

Bug Fixes

Build

Documentation

New Contributors

Full Changelog: v3.5.4...v3.6.0

v3.5.4

04 Mar 06:17
fc31f8c
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Feature

  • Feature: Added json array support. Implement init json by @grysgreat in #3612
  • Feature: extended support on arbitrary atom symbols defined in STRU to calculate QO_OVLP data by @kirk0830 in #3651
  • Feature: add a new parameter nelec_delta by @WHUweiqingzhou in #3641
  • Feature: including the Slater screening to more accurately estimate the hydrogen radial function by @kirk0830 in #3633

Refactor

Bug Fixes

  • Fix: fix accessing out-of-bounds in save_DMR() with changed nnr by @WHUweiqingzhou in #3620
  • Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy by @kirk0830 in #3606
  • Fix: mulliken_charge error for magnetism_atom_y by @dyzheng in #3635
  • Fix: fix nbands<ncpus in atom example by @WHUweiqingzhou in #3636
  • Fix: error in reading sc.json file by @hongriTianqi in #3638
  • Fix: reuse elpa_handle to avoid memory_leak by @dyzheng in #3637
  • Fix: fix the bug when reuse the numerical_basis class instance by @kirk0830 in #3615
  • Fix: the bug of possible large movement of atom position caused by periodicity in BFGS method by @pxlxingliang in #3658
  • Fix: analyze the spin-up part's symmetry for AFM cases by @maki49 in #3666
  • Fix: change error to warning in Symmetry for user friendliness by @maki49 in #3670

Build

Full Changelog: v3.5.3...v3.5.4

v3.5.3

19 Feb 05:35
42b6ede
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Feature

Refactor

Bug Fixes

  • Fix: add docs and example to show how to perform magnetic calculations of atomic systems by @WHUweiqingzhou in #3571
  • Fix the bug that the Wannier90 interface does not report error informations when reading files under MPI. by @jingan-181 in #3563
  • Fix: Address compilation warnings in clang compiler by @denghuilu in #3593
  • Fix: memory leak in module_nao by @dyzheng in #3602

Build

Documentation

  • Docs: add introductions to ci/cd and new modules by @caic99 in #3610

Full Changelog: v3.5.2...v3.5.3