v3.5.3

Feature

• Refactor&Feature: Rebuild rapidjson module. by @grysgreat in deepmodeling#3545
• Feature: Add json array support and unit test. by @grysgreat in deepmodeling#3584
• Feature: support double_grid in mix_rho_recip_new() by @WHUweiqingzhou in deepmodeling#3577
• Feature: TDDFT velocity gague by @ESROAMER in deepmodeling#3576
• Feature: Pythonization of math_integral in Module Base by @jieli-matrix in deepmodeling#3574

Refactor

• Refactor: namespace ABFs_Construct::PCA by @PeizeLin in deepmodeling#3546
• Refactor: charge_mixing::set_mixing() by @WHUweiqingzhou in deepmodeling#3596
• Refactor: split Charge_Mixing::set_mixing into set_mixing and init_mixing by @WHUweiqingzhou in deepmodeling#3601
• Refactor: let Charge_Mixing::inner_product_recip_hartree supports all cases by @WHUweiqingzhou in deepmodeling#3604
• Refactor: rename Kerker_screen_recip() and add more UnitTests to protect Charge_Mixing by @WHUweiqingzhou in deepmodeling#3609

Bug Fixes

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

Build

• CUDA: Add device error check for CUDA API and device function by @denghuilu in deepmodeling#3575
• GPU: Add rocm error check by @denghuilu in deepmodeling#3585

Documentation

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

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

v3.5.2

What's Changed

Feature

• Accelerate: reduce unnecessary computation due to the calculation of the overlap matrix in the cg method by @haozhihan in deepmodeling#3556
• Feature: enable restart charge density mixing during SCF by @WHUweiqingzhou in deepmodeling#3542
• Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json by @pxlxingliang in deepmodeling#3519
• Feature : printing band density by @wenfei-li in deepmodeling#3501
• Feature: support segment split in kline mode in KPT file and out_band band output precision control, 8 as default by @kirk0830 in deepmodeling#3493
• Feature: add python wrapper for math sphbes by @jieli-matrix in deepmodeling#3475
• Build: add ccache to accelerate the testing process by @caic99 in deepmodeling#3509
• Build: Improving CMake performance for finding LibXC and ELPA by @yizeyi18 in deepmodeling#3478
• Feature: enable the computation of zeros of multiple spherical Bessel functions in one call by @jinzx10 in deepmodeling#3449

Bug Fixes

• fix: bug in Autotest.sh when result.ref has no totaltimeref by @pxlxingliang in deepmodeling#3523
• Fix : unit test of module_xc by @wenfei-li in deepmodeling#3524
• Fix: omit small magnetic moments to avoid numerical instability by @hongriTianqi in deepmodeling#3530
• Fix: fix multiple compiler warnings by @caic99 in deepmodeling#3515
• Fix: print the default precision flag by @denghuilu in deepmodeling#3496
• Fix: add blas support for FindLAPACK.cmake by @haozhihan in deepmodeling#3497
• Fix: fix bug in mulliken charge calculation by @hongriTianqi in deepmodeling#3503
• Fix: avoid infinite loop when meeting badbit or failbit in reading STRU by @WHUweiqingzhou in deepmodeling#3506
• Fix: cuda build target by @caic99 in deepmodeling#3276
• Build: fix compatibility issue against toolchain install by @yizeyi18 in deepmodeling#3540

Refactor

• Refactor: namespace Conv_Coulomb_Pot_K by @PeizeLin in deepmodeling#3446

Tests

• Test: run INPUT.Default() in every process in InputParaTest by @WHUweiqingzhou in deepmodeling#3490
• Test: more unittests for QO - arbitrary orbital selection by @kirk0830 in deepmodeling#3499
• Test: Configure performance tests for math libraries by @jieli-matrix in deepmodeling#3511

Documentation

• Docs: to avoid the misunderstanding in docs by @WHUweiqingzhou in deepmodeling#3518
• Docs: fix a missing depencency in conda build env by @caic99 in deepmodeling#3508
• Docs: correct some docs about mp2 smearing method by @WHUweiqingzhou in deepmodeling#3533
• Docs: add some docs for PR#3501 by @WHUweiqingzhou in deepmodeling#3537
• Update input-main.md by @jingan-181 in deepmodeling#3551

New Contributors

• @yizeyi18 made their first contribution in deepmodeling#3478

Full Changelog: v3.5.1...v3.5.2

v3.5.1

Feature

• Feature: Quasiatomic Orbital (QO) implement - immediate by @kirk0830 in deepmodeling#3236
• Feature: autoset efield related parameters by @YuLiu98 in deepmodeling#3432
• add note if no INPUT_PARAMETERS in INPUT card by @Satinelamp in deepmodeling#3407
• Refactor&Feature: add default value controlling decimal length of output for out_mat_hs 1 case and expose user control keyword out_ndigits by @kirk0830 in deepmodeling#3377
• Feature: Pythonization of Two-Center Integral Module by @jieli-matrix in deepmodeling#3349
• Feature: enable using spherical Bessel coefficients as an alternative to numerical atomic orbital file by @jinzx10 in deepmodeling#3404
• Feature: support list input parse and multiple values for bessel_nao_rcut by @kirk0830 in deepmodeling#3454
• Feature: support QO can be installed like python setup.py install and use as import abacus2qo by @kirk0830 in deepmodeling#3463
• Feature: support precision control for out_mat_hs keyword and default value set to 8 by @kirk0830 in deepmodeling#3468
• Feature & Refactor: write XC matrix in KS-wfc representation and unify matrix-writing functions by @maki49 in deepmodeling#3441
• Feature: Add CUDA support for stress_mgga function by @denghuilu in deepmodeling#3474
• Feature: Autoset a finite magmon if STRU does not specify a finite one by @WHUweiqingzhou in deepmodeling#3453
• Feature: Add rocm implementation for mgga by @denghuilu in deepmodeling#3479
• Feature: add cg method for lcao basis by @haozhihan in deepmodeling#3473
• Feature&Refactor: multiple values input now is supported by QO by @kirk0830 in deepmodeling#3483

Refactor

• Refactor: delete tmp files in md/relax by @YuLiu98 in deepmodeling#3427
• Refactor: Exx_LRI::cal_exx_elec(Ds) by @PeizeLin in deepmodeling#3429
• Refactor: move rho_mag from Charge into Charge_Mixing, making them independent of each other by @WHUweiqingzhou in deepmodeling#3435
• Refactor：Support custom HexxR to OperatorEXX by @maki49 in deepmodeling#3470

Bug fix

• Fix: bug of training force and stress with DeePKS by @dyzheng in deepmodeling#3444
• Fix: the bug of garbled output by @Zhuxuegang2022 in deepmodeling#3458
• Fix: compare k-lattice in ibz_kpoint only when k-point is generated by Monkhorst-Pack by @maki49 in deepmodeling#3442
• Fix: elpa memory leak by @caic99 in deepmodeling#3472
• Fix: Remove backward-cpp tools by @denghuilu in deepmodeling#3480
• Fix: Fix single precision md bug by @denghuilu in deepmodeling#3481
• Fix : some minor modifications of PAW by @wenfei-li in deepmodeling#3476

Test

• Test: add a UnitTest for AutosetMag in read_atom_position() by @WHUweiqingzhou in deepmodeling#3471
• Test: add precision tests for zeros and derivatives in math sphbes by @jieli-matrix in deepmodeling#3445

Documentation

• Docs: Add instructions on using conda as build env by @caic99 in deepmodeling#3466
• update version to 3.5.1 by @hongriTianqi in deepmodeling#3489

Full Changelog: v3.5.0...v3.5.1

v3.5.0

What's Changed

Features:

• Feature: read in wfc from binary file for PW basis by @YuLiu98 in deepmodeling#3338
• Feature: read rho in G space from binary file in qe format by @YuLiu98 in deepmodeling#3303
• Feature: add a new parameter 'mixing_gg0_min' by @WHUweiqingzhou in deepmodeling#3305
• Feature: Building numerical atomic orbitals from spherical Bessel coefficients by @jinzx10 in deepmodeling#3296
• Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation by @WHUweiqingzhou in deepmodeling#3330
• Feature: change default value of smearing from fixed to gauss by @WHUweiqingzhou in deepmodeling#3337
• Feature : implementing PAW force by @wenfei-li in deepmodeling#3306
• Feature: a promising angle mixing method for non-colinear calculations by @WHUweiqingzhou in deepmodeling#3356
• Feature: enable lcao_in_pw function on present version by @kirk0830 in deepmodeling#3057

Refactors:

• Perf: save HR for spin-up and spin-down both in hamilt_lcao.cpp for delta-spin by @dyzheng in deepmodeling#3299
• Refactor: refactor cg interface by @denghuilu in deepmodeling#3293
• Refactor: formatting kpoint information in running_${calculation}.log file and add kpoint reduction information output by @kirk0830 in deepmodeling#3325
• Refactor: add values to hK rather than LM.Hloc in OperatorEXX::contribute_Hk by @maki49 in deepmodeling#3322
• Refactor: Modify the wannier90 interface to support PW and LCAO basis sets. (support nonlinear calculation) by @jingan-181 in deepmodeling#3097
• Refactor: interface between new & old NAO (1/3): NumericalRadial & Numerical_Orbital_Lm by @jinzx10 in deepmodeling#3353
• Refactor: output total pressure by @YuLiu98 in deepmodeling#3360
• Refactor: update toWannier90 interface with psi_initializer_nao by @kirk0830 in deepmodeling#3371

Tests:

• Test: cancel previous runs on new commit pushed by @caic99 in deepmodeling#3288
• Test: modify the reference of 184_PW_BNDKPAR_SDFT_MALL/ALL by @pxlxingliang in deepmodeling#3369

Fixs:

• Fix: bug of PR #3299 by @dyzheng in deepmodeling#3304
• Fix: get_wf with nspin=4 by @dyzheng in deepmodeling#3302
• Fix: fix print Error of nspin with noncolin=1 by @WHUweiqingzhou in deepmodeling#3307
• Fix: cal_ux before init_scf to make first step mag rho consistent by @hongriTianqi in deepmodeling#3308
• Fix: output lambda after lambda_loop by @hongriTianqi in deepmodeling#3317
• Fix: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2 by @WHUweiqingzhou in deepmodeling#3328
• Fix: fix default setting of constrain by @hongriTianqi in deepmodeling#3326
• Fix: delete threshold for weight of bands by @dyzheng in deepmodeling#3345
• Fix: uspp bug caused by kpar>1 by @YuLiu98 in deepmodeling#3342
• Fix: setting the highest required cpp standard version by @caic99 in deepmodeling#3277
• Fix: several bugs exceeded the upper limit of int by @PeizeLin in deepmodeling#3341
• Fix test-warnings related to symmetry by @maki49 in deepmodeling#3355
• Fix: move template LCAO_Matrix::set_mat2d() from LCAO_matrix.cpp to LCAO_matrix.hpp by @PeizeLin in deepmodeling#3354
• Fix: Turn off two confusing warnings by @sunliang98 in deepmodeling#3357
• Fix: add a Waring_Quit if LATTICE_VECTORS is missed in STRU for non-latName case by @WHUweiqingzhou in deepmodeling#3359
• Fix: wrong override in veff_lcao, and some error annotations by @dyzheng in deepmodeling#3367
• Fix: gamma_only label calculating error for DeePKS by @dyzheng in deepmodeling#3375
• Fix: autoset cond_nche in sKG by @Qianruipku in deepmodeling#3372
• Fix: non-hermitian problem of h lambda by @hongriTianqi in deepmodeling#3381
• Fix: mismatch of DM with DeePKS in gamma_only case by @dyzheng in deepmodeling#3387
• Fix: memory leak in Gint by @dyzheng in deepmodeling#3399
• Fix: memory leak in tensor_map by @dyzheng in deepmodeling#3405
• Fxi: fix bug in input_test_para.cpp by @WHUweiqingzhou in deepmodeling#3403
• Fix: set default value of out_wannier_unk to false by @dyzheng in deepmodeling#3411

Docs:

• Doc: correct smearing_sigma in doc by @WHUweiqingzhou in deepmodeling#3312
• Docs: correct some typos in docs. by @WHUweiqingzhou in deepmodeling#3348
• Docs: update docs about charge mixing by @WHUweiqingzhou in deepmodeling#3368
• Docs: add Brief Introduction of the Output Files by @WHUweiqingzhou in deepmodeling#3370
• Docs: correct a typo in contributing.md by @WHUweiqingzhou in deepmodeling#3393

Full Changelog: v3.4.4...v3.5.0

v3.4.4

What's Changed

Feature

• a new mixing method for magnetic calculations by @WHUweiqingzhou in deepmodeling#3226
• implement deltaspin for collinear case by @hongriTianqi in deepmodeling#3220
• add interface to paw_force by @wenfei-li in deepmodeling#3238
• implement stress for mgga nspin = 2 by @wenfei-li in deepmodeling#3263
• cond_smear for sKG & Fix: catch_properties.sh by @Qianruipku in deepmodeling#3282

Refactor

• Use hartree-like sum to unify the definition of drho by @WHUweiqingzhou in deepmodeling#3258
• Simplify esolver_of.cpp by @sunliang98 in deepmodeling#3248
• modify all HContainer objects to wrapper case by @dyzheng in deepmodeling#3213
• charge_mixing by @Qianruipku in deepmodeling#3250
• Better zero-finding algorithms for spherical Bessel functions by @jinzx10 in deepmodeling#3269
• add sc_scf_nmin to control min scf steps before spin constraining by @hongriTianqi in deepmodeling#3270
• Newcusolver by @A-006 in deepmodeling#3261
• opitimize performance of Deepks by @dyzheng in deepmodeling#3256
• Structure symmetrization during relax by @maki49 in deepmodeling#3247

Fix

• add float_fftw error message by @denghuilu in deepmodeling#3287
• two bugs in PAW by @wenfei-li in deepmodeling#3217
• optimize the IO of lcao-wfc and charge by @maki49 in deepmodeling#3264
• cuda and rocm bugs by @denghuilu in deepmodeling#3286
• right criterion in Nonlocal Operator for LCAO code by @dyzheng in deepmodeling#3189

Build & Test

• update MKL version for ELPA by @caic99 in deepmodeling#3227
• Toolchain-2023.5-hotfix：LibRI, Libnpy and others link update by @QuantumMisaka in deepmodeling#3224
• change workflows related to intel image to fix the CI errors. by @dyzheng in deepmodeling#3231

New Contributors

• @A-006 made their first contribution in deepmodeling#3261

Full Changelog: v3.4.3...v3.4.4

v3.4.3

What's Changed

Bug fix

• Fix init_wfc=file by @maki49 in deepmodeling#3140
• Fix Psi(T*) by @maki49 in deepmodeling#3056
• Fix: uspp stress bug caused by structure factor by @YuLiu98 in deepmodeling#3155
• Fix&Feature: fix segment fault and unstale of FFTW by @Qianruipku in deepmodeling#3157
• Fix: fix a bug in y direction charge density in nc calculation by @hongriTianqi in deepmodeling#3163
• Fix gpu compiler warnings by @denghuilu in deepmodeling#3172
• Fix: Abnormal energies in z direction mag for an isotropic magnetic system by @hongriTianqi in deepmodeling#3177
• Fix: fix dm output error by @hongriTianqi in deepmodeling#3182
• Fix: fix icpx compilation warnings within wf_atomic.cpp by @denghuilu in deepmodeling#3185
• Fix: fix GPU ut error by @denghuilu in deepmodeling#3186
• Fix : plot-tool dipole.py by @lyb9812 in deepmodeling#3134
• Fix a segment fault in distributing lcao wavefunction by @maki49 in deepmodeling#3191
• Fix: serach_radius is fixed to 0.01 Bohr in test_neighbor by @YuLiu98 in deepmodeling#3202
• Fix an error due to too-small symmetry_prec by @maki49 in deepmodeling#3200
• Fix: memory access out of bound by @caic99 in deepmodeling#3205

Feature & Performance

• Perform: optimize sKG function by @Qianruipku in deepmodeling#3145
• Feature: add initsto_ecut by @Qianruipku in deepmodeling#3149
• modify calling of PAW subroutines when running parallel by @wenfei-li in deepmodeling#3160
• Feature : add initialization of rhoij by @wenfei-li in deepmodeling#3164
• Feature : add mixing of compensation charge by @wenfei-li in deepmodeling#3178
• Feature : CG diagonalization & mixing of dij in PAW by @wenfei-li in deepmodeling#3192
• Feature: Enhance container tensor object by @denghuilu in deepmodeling#3171
• Feature: add wrapper mode for HContainer by @dyzheng in deepmodeling#3162
• Feature: add coulomb potential calculation by @Qianruipku in deepmodeling#3214
• Feature: support double type for CG by @maki49 in deepmodeling#3153
• modify the default of symmetry_prec to 1e-6 by @pxlxingliang in deepmodeling#3175
• modify symmetry_autoclose to true by @pxlxingliang in deepmodeling#3193

Refactor

• Refactor: PW_Basis_Big inherits from PW_Basis_Sup by @YuLiu98 in deepmodeling#3218

Build & Test & Doc

• Build: respect user defined CUDAARCHS by @njzjz in deepmodeling#3166
• Toolchain 2023.5 by @QuantumMisaka in deepmodeling#3196
• Test: upate input_test.cpp by @YuLiu98 in deepmodeling#3197
• Doc: add doc introductions for input/precision flag by @denghuilu in deepmodeling#3176
• Docs: correct scalapack-gvx into scalapack_gvx by @WHUweiqingzhou in deepmodeling#3190
• Build: enable address sanitizer for Intel oneAPI compiler by @caic99 in deepmodeling#3216
• Build: fix torch build on cuda-12 by @caic99 in deepmodeling#3203

Full Changelog: deepmodeling/abacus-develop@v3.4.2...v3.4.3

v3.4.2

What's Changed

Feature:

1. Feature: Find the subgroup for a subtle symmetry_prec by @maki49 in PR #3096
2. Feature: output the hardware information in both the command line and the running_scf log by @denghuilu in PR #3127
3. Feature: improved implementation of kerker preconditioner by @WHUweiqingzhou in PR #3133
4. Implementation of deltaspin by @hongriTianqi in PR #3050

Bug Fix:

1. Fix: bug when nspin = 2, fixed smearing by @Qianruipku in PR #3080
2. Fix: symmetrize charge density in reciprocal space in any case by @maki49 in PR #3081
3. Fix: fix Memory::print_all() result error (#2307) by @Critsium-xy in PR #3109

Test:

1. Test: fix CMake file for test_deepks by @wenfei-li in PR #3100
2. Fix : multi-k PAW by @wenfei-li in PR #3110
3. Test: fix dynamic analysis command by @caic99 in PR #3120
4. In integrate test add force threshold of 0.0001 and stress threshold 0.001 by @Zhuxuegang2022 in PR #3088
5. Test: In integrate test add force threshold of 0.0001 and stress threshold 0.001 by @Zhuxuegang2022 in PR #3102

Documentation:

1. Doc: Detailed user guide at a symmetry error by @maki49 in PR #3105
2. Docs: make corresponding changes with PR#3133 by @WHUweiqingzhou in PR #3139

Refactor:

1. Refactor: EXX-DM by @maki49 in PR #3068

New Contributors

• @Critsium-xy made their first contribution in deepmodeling#3109
• @AsTonyshment made their first contribution in deepmodeling#3065

Full Changelog: deepmodeling/abacus-develop@v3.4.1...v3.4.2

v3.4.1 (2023/10/24)

What's Changed

• correct Autotest.sh by @kirk0830 in deepmodeling#3051
• Docs: update readthedocs config by @caic99 in deepmodeling#3044
• Feature : fixed a bug in PAW by @wenfei-li in deepmodeling#3046
• doc: modify Pt-slab in examples to use a small structure. by @pxlxingliang in deepmodeling#3048
• Refactor: Add some Unit Tests and Comments in DensityMatrix by @WHUweiqingzhou in deepmodeling#3041
• CI: update building test commands by @caic99 in deepmodeling#3049
• build: update cmakelists by @caic99 in deepmodeling#3052
• Refactor: generalize force/stress_symmetry to symmetrize_vec3/mat3 by @maki49 in deepmodeling#3022
• Refactor: change the order of #inlcude in some functions by @Satinelamp in deepmodeling#3008
• Test(precision): add the real gaunt function machine precision test . by @grysgreat in deepmodeling#3017
• Feature : parallelization of PAW by @wenfei-li in deepmodeling#3054
• Refactor&Feature: Mixing module by @Qianruipku in deepmodeling#2998
• Feature: uspp part in init_vnl by @YuLiu98 in deepmodeling#3045
• Refactor&Feature: templatize ESolver_KS_LCAO , unify ops/opsd, psi/psid; real-valued Davidson by @maki49 in deepmodeling#3037
• Test : add gfortran in gnu docker by @wenfei-li in deepmodeling#3061
• Feature : PAW with nspin = 2 by @wenfei-li in deepmodeling#3059
• Docs: update issue templates with reminder for developers by @hongriTianqi in deepmodeling#3071
• Doc: update the description of charge mixing related parameters. by @sunliang98 in deepmodeling#3074
• Build: update Dockerfile.gnu with mpifort for paw test case by @hongriTianqi in deepmodeling#3079
• Feature : update energy calculation of PAW by @wenfei-li in deepmodeling#3077
• Doc&Test: Enhance bpcg method by @denghuilu in deepmodeling#3075
• Docs: update issue and pr templates with reminders by @hongriTianqi in deepmodeling#3072
• Revert "Build: update Dockerfile.gnu with mpifort for paw test case" by @hongriTianqi in deepmodeling#3083
• Test: update sanitize test command by @caic99 in deepmodeling#3085
• Feature: add force and stress output for all esolver by @YuLiu98 in deepmodeling#3067
• Bug fix: modify orbital labels order to match ylm.cpp by @1041176461 in deepmodeling#3084
• Refactor: support asymmetric DM for gint_kernel_rho by @maki49 in deepmodeling#3087
• Test: update dynamic analysis command by @caic99 in deepmodeling#3089
• Fix: integrate cases and compiling error by @dyzheng in deepmodeling#3090
• Fix: remove PR check skipping the docs directory. by @baixiaokuang in deepmodeling#3092
• Fix: title of force output by @YuLiu98 in deepmodeling#3093

Full Changelog: v3.4.0...v3.4.1

v3.4.0

Feature

• kinetic energy modification in vc-md by @YuLiu98 in deepmodeling#2908
• output wfc lcao in binary format by @hongriTianqi in deepmodeling#2931
• implement PAW by @wenfei-li in deepmodeling#2941
• Band-first Psi by @maki49 in deepmodeling#2938
• support uspp in upf201 format by @YuLiu98 in deepmodeling#2982
• add submodule libpaw_interface by @wenfei-li in deepmodeling#3018
• initialize planewave basis wavefunction by numerical atomic orbitals by @kirk0830 in deepmodeling#2983
• functions needed by uspp by @YuLiu98 in deepmodeling#3026
• Add binary (unformatted) file support for UNK file output in Wannier90 interface by @Liu-RX in deepmodeling#3036

Refactor

• use openMP in rhog_symmetry by @Satinelamp in deepmodeling#2915
• Add compare atom symbol between orbital file and pseudo *.upf file by @Zhuxuegang2022 in deepmodeling#2940
• update default value of chg_extrap by @YuLiu98 in deepmodeling#2964
• Use complex type as the template argument for PW calculation by @denghuilu in deepmodeling#2965
• add memstat for TwoCenterTable & make new two-center method a compiler option by @jinzx10 in deepmodeling#3003
• better management of SphericalBesselTransformer by @jinzx10 in deepmodeling#2981
• use HContainer to reconstruct Hamiltonian and DensityMatrix in LCAO code by @dyzheng in deepmodeling#2985

Build

• Toolchain 2023.4 by @QuantumMisaka in deepmodeling#2966
• Build(deps): Bump docker/setup-buildx-action from 2 to 3 by @dependabot in deepmodeling#2987
• Build(deps): Bump docker/metadata-action from 4 to 5 by @dependabot in deepmodeling#2991
• Build(deps): Bump docker/build-push-action from 4 to 5 by @dependabot in deepmodeling#2990
• Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 4 by @dependabot in deepmodeling#2989
• Build(deps): Bump actions/checkout from 3 to 4 by @dependabot in deepmodeling#2988
• CI: update submodules ahead of building phase by @caic99 in deepmodeling#3006
• remove submodule libpaw_interface by @wenfei-li in deepmodeling#3005
• Feature&Fix: Reintroduce ROCm Support to ABACUS by @denghuilu in deepmodeling#3011
• Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 4 by @dependabot in deepmodeling#3012
• Build(deps): Bump docker/login-action from 2 to 3 by @dependabot in deepmodeling#3013

Fix

• format elecstate_print and time statistics output by @kirk0830 in deepmodeling#2902
• only rank 0 write time to json file by @pxlxingliang in deepmodeling#2939
• file-comparing reference update by @jinzx10 in deepmodeling#2948
• If SCF unconverge in relax metod, there will be give a waring by @Zhuxuegang2022 in deepmodeling#2950
• resolve the too-strict diagonalization convergence criteria for NSCF calculation by @Liu-RX in deepmodeling#2926
• leak fix by @jinzx10 in deepmodeling#2959
• electrostatic potential by @YuLiu98 in deepmodeling#2980
• fix the efficiency problem in wannier90 interface by @Liu-RX in deepmodeling#2961
• remove RI-related warning with non-intel compiler by @maki49 in deepmodeling#2992
• INPUT parameter dft_functional with any upper or lower letter by @PeizeLin in deepmodeling#2963
• modify the CMakeLists to ensure the successful compilation of abacus_pw_serial by @haozhihan in deepmodeling#2971
• correct algorithm of using openmp in rhog_symmetry function by @Satinelamp in deepmodeling#2977
• deepks output stress label with symmetry=1 by @dyzheng in deepmodeling#2995
• Undefined behavior within Vector3 by @jinzx10 in deepmodeling#3010
• add unit information to doc by @jinzx10 in deepmodeling#3020
• md restart mode by @YuLiu98 in deepmodeling#3009
• fix various deepks memory leak by @jinzx10 in deepmodeling#3021
• compiling error with icpx by @dyzheng in deepmodeling#3032
• fix bug in Output_DM by @WHUweiqingzhou in deepmodeling#3035
• Fix: refactor of ESolver_KS_PW::init_after_vc with new psi initializer by @kirk0830 in deepmodeling#3031

Test

• add theoretical accuracy test code by @grysgreat in deepmodeling#2894
• To update the 'tests/integrate/clean.sh' script to include the featur… by @Zhuxuegang2022 in deepmodeling#2969
• add precision tests for sphbesj by @jieli-matrix in deepmodeling#2958
• Test: Add 110_PW_SY_symmetry_12K to test multiple k points for symmetry by @Liu-RX in deepmodeling#3023
• Test: precision tests for Simpson Integrals by @jieli-matrix in deepmodeling#3028

Docs

• Correct the description of smearing_sigma_temp. by @sunliang98 in deepmodeling#2933
• update LibRI and LibComm url by @PeizeLin in deepmodeling#2942
• do not remove abacus codes in Dockerfile by @pxlxingliang in deepmodeling#2937
• update issue template by @hongriTianqi in deepmodeling#2929
• correct the reference of example/bsse/water by @pxlxingliang in deepmodeling#2954
• update docs related to fire by @YuLiu98 in deepmodeling#2952
• update version number by @hongriTianqi in deepmodeling#3030

New Contributors

• @dependabot made their first contribution in deepmodeling#2987

Full Changelog: deepmodeling/abacus-develop@v3.3.4...v3.4.0

v3.3.4 (2023/09/11)

What's Changed

Feature

• Feature: output the time cost of each record function to time.json by @pxlxingliang in #2875
• Feature: add abacus toolchain by @QuantumMisaka in #2857
• Feature: link with libpaw_interface by @wenfei-li in #2878
• Feature: support symmetry=0 for exx by @maki49 in #2868
• Feature: add Block-PCG support for ABACUS based on container::Tensor by @denghuilu in #2896
• Feature : support PAW in PW calculations (in progress) by @wenfei-li in deepmodeling#2891

Refactor

• Refactor: add a function to return the data pointer of DMK[ik] by @WHUweiqingzhou in #2874
• Refactor: refactor module_container by @denghuilu in #2876
• Refactor: update the initialization method of temperature by @YuLiu98 in #2895
• Refactor: new two-center integral by @jinzx10 in #2904
• Refactor: move atom_in.h from surchem to base by @Zhuxuegang2022 in deepmodeling#2919
• Refactor: move "hPsi-call-act" procedure from OperatorPW into basic Operator and redesign act() interface by @maki49 in deepmodeling#2912

Bug Fix

• Fix: a new formatter library (issue #2601 and #2606) by @kirk0830 in #2859
• Fix: wrong results of wannier function by @Qianruipku in #2887
• Fix: output W90 in lcao basis calculation by @hongriTianqi in #2888
• Fix: update gnu-toolchain setup by @QuantumMisaka in #2893
• Fix: link bug of install_elpa.sh by @QuantumMisaka in #2900
• Fix: solve issue #2909 by @Liu-RX in #2910
• Fix: the repeat of r_radial in abfs_ccp at abfs' cutoff by @maki49 in #2916
• Fix: probable installation error by @QuantumMisaka in #2903
• Fix: bugs of reading STRU ABFS_ORBITAL when NPROC>1 or RPA by @PeizeLin in #2882
• Fix: stick to strict floating model with intel compilers by @jinzx10 in deepmodeling#2927

Test

• Test: fix warning in 107_PW_outWfcR by @hongriTianqi in #2873

Docs

• Doc: update issue templates by @hongriTianqi in #2877
• Doc: update installation guide with cuda by @maki49 in #2907
• Doc: add task list in issue templates by @hongriTianqi in deepmodeling#2918

Full Changelog

v3.3.3...v3.3.4