v2.3.2

Features

• feature: add electronic conductivities for SDFT by @Qianruipku in #1101
• accelerated davidson diagonalization method using new Operator for a example @dyzheng in #1108 #1116 #1118
• enabled ABACUS-DPGEN interaface by @hongriTianqi and @pxlxingliang in #1110
• enabled ABACUS-Phonopy interaface by @hongriTianqi and @1041176461 in #1111

Bug fix

• fix: berry phase calculation in LCAO base with nscf calculation by @dyzheng in #1097
• fix: missed Perdew-Wang correlation part for PBE0 functional by @ouqi0711 in #1103
• fix: dos plotting bug in plot-tools and delete nk_in<10000 assertion in ABACUS by @1041176461 in #1120 (see also abacusmodeling#167)
• add Sphere truction of coulomb in HF/PBE0 by @Srlive1201 in #1120 (see also abacusmodeling#170)
• fix: makefile error for new Operator by @dyzheng in #1127

Refactor

• refactor: Operator for PW base by @dyzheng in
  #1108 #1116 #1118

Build & Test

• build: add python3 as requirement by @caic99 in #1091
• build: fix elpa version detection by @caic99 in #1092
• test (integrated): add the case name of H/S in CASES by @pxlxingliang in #1093
• test (integrated):verify wfc_lcao by comparing file and modulo value for k @pxlxingliang in #1098
• fix : support for makefile by @wenfei-li in #1099
• CI: add building tests for PR by @caic99 in #1100
• build: update intel image to ubuntu 22.04 by @caic99 in #1102
• build: update cuda image to ubuntu 22.04 by @caic99 in #1104
• build: use public docker registry address by @caic99 in #1113

Documentation

• docs: add docs for abacus-dpgen interface by @1041176461 in #1110
• docs: add docs for abacus-phonopy interface by @1041176461 in #1111
• docs: update installing manual by @caic99 in #1114
• docs: change issue templates to issue form by @haozhihan in #1115

Full Changelog: v2.3.1...v2.3.2

v2.3.1

Features

• implemented mgga in lcao basis; fixed a few bugs in mgga in PW basis by @wenfei-li in #1055

Bug Fix

• Fix warnings and errors when compiling UT with g++-11 by @caic99 in #1064
• fix(symmetry):remove space group with translation in rho_symmetry by @pxlxingliang in #1066
• fix charge extrapolation method by @YuLiu98 in #1060
• Fix the problem that HR and SR sparse matrices are not output when out_mat_hs2=1. by @jingan-181 in abacusmodeling#158
• modify RPBE to PBE_R corresponding to revPBE functional by @1041176461 in abacusmodeling#160
• fix bug in LCAO_Hamilt::calculate_HR_exx_sparse() by @PeizeLin in abacusmodeling#161
• Fix&Test: upf100 pseudopotential reading bug, related case is added to CI by @dyzheng in #1050

Refactor

• Refactor: added Operator for PW code, removed use of hamilt_pw_old.cpp by @dyzheng in #1062
• refactor: deliver warning in output when zvalence too large by @hongriTianqi in #1063

Build & Test

• Build: introduce new CI container by @caic99 in #1065
• Build: refactor cereal module by @caic99 in #1076
• Test(integrate): add omp thread number support by @caic99 in #1077
• Build: add python3 to test image by @caic99 in #1078
• test(integrate):the test of output of H/S and H(R)/S(R) matrixs by @pxlxingliang in #1084
• Fix&Test: scan functional in PW code and added test case 116_PW_scan_Si2 by @dyzheng in #1089

Documentation

• docs: improve dos, add BSSE and wfc in example dir by @hongriTianqi in #1083

Full Changelog: v2.3.0...v2.3.1

v2.3.0

Features

• feature: add key word "kspacing" and related doc and example by @pxlxingliang in #1011
• Perf(Force&Stress): slightly optimized efficiency for nonlocal pseudopotential term by @dyzheng in #1015
• Perf(Force&Stress): using zgemm in nonlocal part for high performance by @dyzheng in #1021
• Enabling the stress label for DeePKS by @ouqi0711 in #1028
• Perf : include time reversal symmetry for multi-k when symmetry is not analyzed by @wenfei-li in #1044
• time reversal symmetry : update kpoints after searching by @wenfei-li in #1046

Bug fix

• fix(performance): fix the output format of sumdat.sh by @pxlxingliang in #1019
• fix: number of processors can be large than FFT grids in the z direction by @Qianruipku in #1017
• fix all memory leaks in pw program by @Qianruipku in #1020
• fix: fix unstable UTs of MD by @YuLiu98 in #1026
• Fix: add header for array by @caic99 in #1034
• Fix：fix bug of compensating charge. by @Asuna981002 in #1038
• fix: fix warning_quit in md restart by @YuLiu98 in #1048
• Fix: small update for plot band tools by @dyzheng in #1059

Refactor

• docs: Add the contents of ‘Run ABACUS’ by @haozhihan in #1037
• Refactor: Optimize SDFT by @Qianruipku in #1039

Tests

• test: update MD tests due to init_vel=1 by @YuLiu98 in #1022
• test(pdiag): remove UT ( )hsolver_diago_parallel( ) by @pxlxingliang in #1031
• test: add ADS, LGV, MSST tests for MD by @YuLiu98 in #1032
• test: add PW and LCAO tests for implicit solvation model by @sunml99 in #1040

New Contributors

• @haozhihan made their first contribution in #1037
• @sunml99 made their first contribution in #1040

Full Changelog: v2.2.4...v2.3.0

v2.2.4

What's Changed

New features

• feature: add a function of compensating charge to the surchem module. by @Asuna981002 in #961
• Feature: detect omp threads automatically. by @caic99 in #990

Bug fixes and improvements

• fix : add judgment for sto-md to make a dir by @YuLiu98 in #956
• fix : bcast unitcell in MSST by @YuLiu98 in #991
• fix : continuous writing for md when out_alllog==1 by @YuLiu98 in #973
• fix : EDIFF is constantly zero in lcao scf by @YuLiu98 in #985
• fix : fix bug in module_surchem/efield.cpp by @YuLiu98 in #953
• fix : fix md bug when cal_stress=0 by @YuLiu98 in #966
• fix : revert and to or in the last commit by @YuLiu98 in #958
• fix a bug that different cores have different scale that make MD stuck by @Qianruipku in #967
• fix(gint): alloc-dealloc mismatch by @wenfei-li in #998
• Fix: add OpenMP flag properly. by @caic99 in #965
• fix: memory leak by @Qianruipku in #999
• Build: fix OepnMP link for intel compiler by @caic99 in #954
• Build: revise CMakeLists by @caic99 in #952
• Fix: vdwd2 relax bug, DFTU parameter reading in INPUT, openmp for nonlocal pp by @dyzheng in #1006
• Fix(wannier90): bug for to_wannier90 class initialization in LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1010

Code refactoring

• Refactor: add HSolver module in LCAO by @dyzheng in #1002
• gint : merge pull from developed by @wenfei-li in #969
• gint : modify cal_env and cal_env_k; move to a separate directory by @wenfei-li in #971
• Gint : modify multi-k force by @wenfei-li in #929
• gint : reconstruction by @wenfei-li in #931
• Gint : reconstruction of grid integration by @wenfei-li in #980
• pull change from develope by @wenfei-li in #970
• Refactor：Replace all FFT with pw_basis by @Qianruipku in #983
• Refactor：Replace FFT of density with ModulePW::PW_Basis by @Qianruipku in #955
• Refactor：Replace fft with new pw_module by @Qianruipku in #986

Tests

• Build: add python for CI result parsing. (#962) by @caic99 in #982
• test(cusolver): add the running of hsolver_diago in CUDA TEST by @pxlxingliang in #996
• test(cusolver): do not run elpa/scalapack in the UT of Cusolver by @pxlxingliang in #995
• test(integrate): add CI tests for out_dm=1, out_mul=1, init_wfc=file in lcao, respectively by @hongriTianqi in #976
• test(integrate): add the test of out_wfc_r by @pxlxingliang in #968
• test(integrate): add the test of output of out_wfc_pw by @pxlxingliang in #975
• test(integrate): ienvelope calculation with lcao by @hongriTianqi in #949
• test(integrate): istate calculation in lcao by @hongriTianqi in #963
• test(integrate): out_wfc_lcao > 0 in lcao basis by @hongriTianqi in #960
• test(integrate):add the test about the key mem_saver by @pxlxingliang in #979
• test(performance):fix run command, out of summary, P105 ref result by @pxlxingliang in #993

Full Changelog: v2.2.3...v2.2.4

v2.2.3

Feature

• Dipole correction by @YuLiu98 in #927
• Add module_pw to Cmakelists by @Qianruipku in #935
• Build(docker): add an image for running. by @caic99 in #941
• feature : add continuous writing function for running_md.log by @YuLiu98 in #940

Bug fix

• fix(MD): init matrix in write_electric_pot function by @YuLiu98 in #934
• fix： MD stuck by @Qianruipku in #938

Refactor

• Refactor: Using HSolver in PW code，replace evc with psi in GlobalC::wf by @dyzheng in #923
• CI: build libxc by default. by @caic99 in #924
• Docs: update instructions on installing abacus. by @caic99 in #943
• add some examples for plot PDOS and PBANDS using plot_tools. by @dyzheng in #950

Test

• example(performance): add the collection of "Maximum resident" by @pxlxingliang in #922
• test(integrate): HSE calculation with water by @hongriTianqi in #939
• test(parallel): add UT of functions in parallel_reduce.cpp by @hongriTianqi in #936

Full Changelog: v2.2.2...v2.2.3

v2.2.2 : performance optimization and refactor for ESolver

Feature

• Feature : implement multi-k envelop function: Gint_k:cal_env_k by @maki49 in #808
• Merge SDFT branch to develop branch. by @Qianruipku in #890
• DeePKS orbital (bandgap) label for multi-k case by @ouqi0711 in #884
• Feature: out_proj_band added from abacusmodeling by @dyzheng in #919

Performance

• gint : 1. removed more obsolete codes; 2. add new implementation of gamma force by @wenfei-li in #880
• Gint : 1. remove obsolete code; 2. t1<=t2 to iat1<=iat2 in cal_pvpR_reduced by @wenfei-li in #894
• gint : removed obsolete code; implement new gamma force & stress by @wenfei-li in #897

Fix

• fix a bug that can lead to segment fault in 817_NO_LT_fcc by @Qianruipku in #887
• fix : set diag_ethr = 0.0 for lcao_in_pw and lcao. by @Qianruipku in #893
• Fix: not using DM[is] when no atom found on grid by @wenfei-li in #911
• fix: Add the support to the multiple line heading in pseudopotential. by @sunliang98 in #910
• Fix: added support for H pseudopotential without projectors by @dyzheng in #908
• Fix "ntype=0" bug in hse example by @maki49 in #918

Refactor

• by @Qianruipku in #875
• refactor: modify input-main.md and add const for parameters by @Qianruipku in #892
• Refactor: added ElecStatePW and ElecStateLCAO for finishing HSovlerPW and HSolverLCAO by @dyzheng in #888
• fix(hsolver): correct the dimension of input eigenvalue array in scalapack interface by @pxlxingliang in #873
• fix(hsolver):initialize static variable is_already_decomposed by @pxlxingliang in #876
• fix(hsolver):correct the input of set_elpahandle in complex case by @pxlxingliang in #877
• Merge LCAO-refactor into develop by @maki49 in #909
• gint : removed more unused codes; unify the interfaces a little bit by @wenfei-li in #913

Test

• test(parallel): UT of methods in parallel_kpoints by @hongriTianqi in #912
• test(hsolver):add the parallel test of CG and DAVIDSON diagonalization by @pxlxingliang in #865
• test(hsolver): add the test of ELPA/SCALAPACK by @pxlxingliang in #879
• test(LCAO): UT of functions in gint_gamma_rho.cpp by @hongriTianqi in #881
• test(integrate): add the test of kpar by @pxlxingliang in #899
• test(performance): add performance test examples by @pxlxingliang in #900
• test(mpi): UT of functions in parallel_common.cpp by @hongriTianqi in #905
• test(Parallel): add UT of split_diag_world and split_grid_world by @hongriTianqi in #906
• added test case for DeePKS multi-k band gap label by @ouqi0711 in #907

Full Changelog: v2.2.1...v2.2.2

ABACUS-v2.2.1 : Hotfix for v2.2.0

Feature changed:

• deepks : allow reading embedding model by @wenfei-li in #822
• Feature: Add module surchem. by @Asuna981002 in #846

Bug fixed:

• Fix uninited rcutmax by @maki49 in #821
• Fix bug: the opended file 'data-H' is not closed by @pxlxingliang in #820
• Fix a delete in parallel_orbitals by @maki49 in #827
• Fix : attempt to fix search_radius error in 'unit' test by @wenfei-li in #825
• Fix: rewrite MD_dump when step=0 by @YuLiu98 in #824
• Fix: add .gitignore items for generated files in tests/deepks/*. by @caic99 in #829
• Fix: gint : removed obsolete codes by @wenfei-li in #831
• Build: fix sanitizer test logic. by @caic99 in #832
• Fix: deleted useless file, output right occupied band for soc case by @dyzheng in #826
• Build: Add libnpy, googletest in docker env. by @caic99 in #840
• Fix: potential array access overflow in gamma vl by @caic99 in #845
• Build: fix static analysis workflow logic. by @caic99 in #847
• Fix: misuse of '=' in assertion by @caic99 in #850
• Fix: variable not initialized in for-loop by @caic99 in #851
• Doc: Format markdown files. by @caic99 in #855
• docs: move developers.md to CONTRIBUTING.md. by @caic99 in #856
• Fix: update the default value of md_tfreq by @YuLiu98 in #857
• docs: fix path link to docs/ by @caic99 in #858
• Fix: modify documentation, comment, and HSE input by @wenfei-li in #859
• Fix: remove invalid warning in Pseudopot_upf::read_pseudo_upf201. by @sunliang98 in #862
• Fix: 1. only init wfc once for MD and relax; 2. reset PW_DIAG_THR every Ionic step. 3. 17 test cases reference updated by @dyzheng in #864
• Fix: 1, 2D-block allocation error. 2, not print charge density cube file if out_chg is 0 by @dyzheng in #868
• Fix: 1. update Makefile.system and Makefile.vars by @PeizeLin in abacusmodeling#122
• Fix: Adjust bands output for DFT+DMFT by @Qx80610702 in abacusmodeling#123
• Fix: 1. fix bug for 'dft_functional = hse' in LOOP_elec::solver() by @PeizeLin in abacusmodeling#124
• Fix：Added support for makefile to module_surchem. by @Asuna981002 in #871

Test updates:

• Test: update UT branches by @caic99 in #835
• Test: change testing target to merged reference by @caic99 in #838
• Test: add the unit test of parallel diagonalization by ELPA by @pxlxingliang in #839
• Test(pw): cg of HSolver with larger H matrices by @hongriTianqi in #863
• Test: rename CI step by @caic99 in #853
• CI: Enable static code analysis. by @caic99 in #854
• Build: update testing strategy by @caic99 in #852
• Test(pw): add UT of Charge::sum_band() by @hongriTianqi in #860
• Test(LCAO): add the UT of ELPA/SCALAPACK diagonalization by @pxlxingliang in #861

Refactors:

• Update esolver.h by @Qianruipku in #843
• Refactor: move Global.h dependency from header to cpp files, by @dyzheng in #842
• Merge: HSolver to develop, diagonalization for PW and LCAO has finished. by @dyzheng in #848

Full Changelog: v2.2.0...v2.2.1

v2.2.0

New features for users:

• Feature: Optimized the calculation of structure factor with B-spline interpolation method. (Qianruipku #370 #371 #375 )
• Feature: The function of using the same random number seed to produce the initial trial wave function is added to the plane wave code. (Qianruipku #285 #284 #278 dyzheng #308 )
• Feature: SOC modulation function is added, used by set parameter "soc_lambda" (dyzheng #232 #258 #333 #336 #340 )
• Feature: Added parameter "symmetry_prec" to control symmetry precision. (LiuXiaohui123321 #333 )
• Feature: Added independent code for drawing electric band. (jiyuyang #333 )
• Feature: The SCAN exchange-correlation functional was added in the plane wave basis set. (wenfei-li #231 #236 #245 #253 #257 #262 #264 #292 #294 #296 #309 dyzheng #238 caic99 #268 )
• Feature: Added sparse matrix format for Hamiltonian matrix.(jingan #159 jingan-181 #75 )
• Feature: Molecular dynamics calculation in plane wave code is added. (dyzheng #99 )
• Feature: The DeePKS descriptor function was added. (maki49 #6 #15 #21 #24 #44 #67 #197 )
• Feature: Classical force field is added for molecular dynamics, including LJ potential and DP potential. (YuLiu98 #169 #306 #311 #368 #327 )
• Feature: Modified STRU file format, now you can import initial velocities and magnetic moments. (lyb9812 #234 #287 #295 #307 #355 ZhouGD2000 #312 #342 )
• Feature: BLPS pseudopotential file is supported. (sunliang98 #316 #318 #323 )
• Feature: BSSE function is added. (PeizeLin #4 )
• Feature: Stochastic DFT method is added. (Qianruipku #38 )
• Feature: The SCAN exchange-correlation functional was added in the plane wave basis set. (wenfei-li #309 #296 #294 #292 #264 #262 #257 #253 #245 #236 #231 dyzheng #238 caic99 #268 )
• Feature: DeePKS Function with LCAO code is added, multi core test is still in developing. (maki49 #52 #60 #65 #67 #177 #178 #197 #218 #346 )
• Feature: Time dependent DFT(TDDFT) is added, still in test.(HeFuxiang94 #30 #33 #34 #45 #51 #54 #280 #335 #361 #363 )
• Feature: A linear algorithm for Structure Factor by @Qianruipku in #370
• Feature: add stress calculation for LJ potential by @YuLiu98 in #368
• Feature: Newelpa and reconstruction merge to develop branch, compatible for current deepks branch. by @dyzheng in #395
• Feature: Deepks parallelization : gamma point by @wenfei-li in #404
• Feature: update scalapack_gvx from Peizelin and update openmp for gint_k_vl.cpp from Liu Xiaohui by @dyzheng in #434
• Feature: merge openmp update and PDOS+soc by @dyzheng in #410
• Feature: Update distribution method 1. by @sunliang98 in #431
• Feature: Add cudafft by @Qianruipku in #435
• Feature: merge scalapack update to develop branch by @dyzheng in #436
• Feature: Add variables(nsz2ip, ...) to header file, and update distribution_method1. by @sunliang98 in #433
• Feature: multi-k descriptor; fix small bug by @wenfei-li in #413
• Feature: Deepks multi-k : energy by @wenfei-li in #419
• Feature: Deepks : multi-k, force by @wenfei-li in #426
• Deepks : add comment; rearrange code; test case by @wenfei-li in #455
• Deepks : remove lcao_descriptor_new.cpp by @wenfei-li in #459
• Deepks : move libnpy dependence by @wenfei-li in #461
• Deepks : fix compile with cmake; set enable deepks as default; modify autotest by @wenfei-li in #466
• Deepks : multi-k and paralleliation for grad_vx by @wenfei-li in #472
• Feature: Add distributeg_method2 and corresponding unit tests. by @sunliang98 in #510
• Feature: by @Qianruipku in #554
• Print: add absolute k spacing in BANDS_1.dat by @hongriTianqi in #571
• Feature: Langevin method in MD by @YuLiu98 in #572
• Feature: Merge from cuda11 to develop by @Asuna981002 in #622
• Feature: enabling the orbital (band gap) training in DeePKS by @ouqi0711 in #617
• Feature: INPUT parameters refactor by @YuLiu98 in #810 #813
• Feature: Sto dft by @Qianruipku in abacusmodeling#4
• Feature: output jle(r) by @maki49 in abacusmodeling#8
• Feature: read descriptor basis by @maki49 in abacusmodeling#10
• Feature: output 5D overlap table between lcao and descriptor orbitals by @maki49 in abacusmodeling#11
• Feature: out lcao-line descriptor by @maki49 in abacusmodeling#15
• Feature: add the input parameter for accuracy of symmetry: symmetry_prec by @LiuXiaohui123321 in abacusmodeling#47
• Feature: add band structure and DOS plotting tools by @1041176461 in abacusmodeling#51
• Feature: Newelpa by @pplab in abacusmodeling#60
• Feature: add PDOS with soc by @1041176461 in abacusmodeling#70
• Feature: add class Diag_Scalapack_gvx by @PeizeLin in abacusmodeling#74
• Feature: add opt_orb_pytorch_dpsi by @PeizeLin in abacusmodeling#80
• Feature: Integrate pytorch+dpsi method into original orbital-generation-script by @wszhang in abacusmodeling#86
• Feature: Output SR sparse matrix separately by @jingan-181 in abacusmodeling#95
• Feature: DFT+DMFT and DFT+U by @Qx80610702 in abacusmodeling#98

Performance updates for users:

• Perf: The efficiency of plane-wave code was optimized by updating the CG method in self-consistent calculations. (by Qianruipku before #1 )
• Perf: Improved cache memory for wave function for gamma_only method in LCAO code. (Liuxiaohui123321 dyzheng #367)
• Perf: Improved DFT+U memory cost and efficiency. (Quxin #260 #222 Quxin80610702 #222 ZhouGD2000 #357 #249 )
• Perf: Improved the efficiency of non-local pseudopotential part in Hamiltonian matrix, still in test now. (wenfei-li #352 #354 #365 #372 )
• Perf: LCAO nonlocal force & stress: switch to new method by @wenfei-li in #365
• Perf: LCAO : new method for nonlocalPP, k points by @wenfei-li in #372
• Perf: vnl : make it faster for large system by @wenfei-li in #427
• Perf: deepks : acceleration for multi-k by @wenfei-li in #524
• Perf: by @Qianruipku in #535
• Perf: by @Qianruipku in #540
• Perf: optimize the program by @Qianruipku in #542
• Perf: optimize efficiency by @Qianruipku in #544
• Perf: by @Qianruipku in #548
• Perf: by @Qianruipku in #549
• Perf optimized non-local part for Stress and Forces calculation in PW base by @dyzheng in #559
• Perf: sum_band() in pw base; fix: memory leak by @dyzheng in #586
• Perf: Modified the recommended values for exx-related input parameters in input-main.md by @ouqi0711 in #723
• Perf: optimize hpsi and cgdiag by @Qianruipku in abacusmodeling#9
• Perf: improve cinitcgg function by @Qianruipku in abacusmodeling#6
• Perf: optimize src_lcao/LCAO_gen_fixedH.cpp by @YuLiu98 in abacusmodeling#16
• Perf: 1. optimize Numerical_Basis::cal_overlap_Sq() to gemm by @PeizeLin in abacusmodeling#65
• Perf: OpenMP optimization for local potential and charge density under k-points line by @LiuXiaohui123321 in abacusmodeling#76
• Perf: 1. optimize Write_Wfc_Realspace::write_charge_realspace_1() by @PeizeLin in abacusmodeling#103
• Perf: OpenMP optimization for nonlocal pseudo-potential under gamma-only line by @LiuXiaohui123321 in abacusmodeling#108

Documentation updates for users:

• Doc: The online manual was added. (wenfei-li #122 #129 #144 #164 #172 #202 #209 #200 #187 maki49 #165 #166 caic99 #190 #241 #199 #214 #330 #268 lyb9812 #325 sunliang98 #316 mohanchen #41)
• Doc: updated some documentation for INPUT variables by @dyzheng in https:...

Checkpoint tag for DCU and GPU

What's Changed

• Merge recent abacus changes to deepmodeling by @amcadmus in #1
• Merge recent changes on master by @amcadmus in #2
• update soc class for non-local pseudopotential initial by @dyzheng in #3
• 1. add bcast flag_empty_element in Atom::bcast_atom() by @mohanchen in #4
• update ORB module by @mohanchen in #5
• Peize fix a bug in Matrix3, found by Jiyuyang by @mohanchen in #7
• extract common parts in 'Read_PAO' and 'Read_Descriptor' to a new function by @maki49 in #6
• merge last week's developments by @mohanchen in #10
• update files in terms of pseudopotentials by @mohanchen in #11
• divide read_pseudopotentials to three formats: upf100 stands for vers… by @mohanchen in #12
• add vdwd3 by @1041176461 in #13
• 1. modify some variable name in LCAO_gen_fixedH::build_Nonlocal_beta() by @PeizeLin in #14
• remove ucell.label in Read_PAO by @maki49 in #15
• fixed bug of ewald term in STRESS by @dyzheng in #16
• update some modifications for the ORB module by @mohanchen in #17
• 1. refactor H_Hartree_pw::v_hartree() by @PeizeLin in #18
• 1. refactor class H_XC_pw by @PeizeLin in #19
• modify src_pw/wf_atomic.cpp for pseudopotentials containing f electron by @YuLiu98 in #20
• the ORB module can be compiled successfully by @mohanchen in #22
• deepks: divide S_mu_alpha and PDM into small matrices with same I,n,l by @maki49 in #21
• update for the ORB module by @mohanchen in #23
• delete snap_psialpha by @maki49 in #24
• refactor potential and add DELETE_MUL_PTR() by @PeizeLin in #25
• refactor gint_gamma_vl.cpp by @PeizeLin in #26
• fix a pseudopotential bug by qianrui by @mohanchen in #27
• add src_lcao/gint_gamma_common.cpp and refactor src_lcao/gint_gamma_fvl.cpp by @PeizeLin in #29
• Evolve functions added in evolve.cpp for the future change. by @HeFuxiang94 in #30
• 1. fix bug and optimize of opt_abfs_bash by @PeizeLin in #31
• 1. fix bug and optimize of opt_abfs_bash by @PeizeLin in #32
• Add using_LAPACK_2 function for next use. by @HeFuxiang94 in #33
• Reconstruction MD: by @dyzheng in #35
• Add four input parameters for the next update use. by @HeFuxiang94 in #34
• 1. refactor gint_gamma_rho.cpp by @PeizeLin in #37
• merge some fixed from qianrui by @mohanchen in #38
• fix a bug in pw distribution by @mohanchen in #39
• fix bugs for pw by @mohanchen in #40
• add the 'tests' directory to include some autotests by @mohanchen in #41
• fix some bugs, add tests to include autotests by @mohanchen in #42
• Minimally working CMake scripts, Dockerfile and CI by @tansongchen in #47
• Fix codes for GNU compiling by @darelbeida in #61
• Fix TO_STRING not defined. by @shishaochen in #69
• [master] Add cmake config for ABACUS MPI. by @shishaochen in #70
• [develop] Find cereal, ScaLAPACK, ELPA, BLAS in CMake. by @shishaochen in #76
• [develop] Support installation in CMake by @shishaochen in #79
• Reconstruction by @dyzheng in #88
• reconstruct the interface to get gcar and kvec_c + gcar by @dyzheng in #89
• update tests 103_PW_15_CS_CF and 104_PW_FM_magnetic by @YuLiu98 in #95
• fixed result.ref in 101_PW_VW_psuedopot test by @Liu-RX in #93
• update tests 103_PW_CF_CS_S1_smallg and 201_NO_KP_DJ_CF_CS_GaAs by @YuLiu98 in #97
• Reconstruction ：added molecular dynamics in PW by @dyzheng in #99
• 1. fix bug in Gint_Gamma::cal_band_rho() by @PeizeLin in #100
• cmake compile debug by @dyzheng in #102
• Reconstruction by @Liu-RX in #104
• Update ORB_read.cpp by @Liu-RX in #105
• move math data type files to module_base by @Liu-RX in #106
• update module_cell by @YuLiu98 in #109
• Reconstruction by @Qianruipku in #110
• update module_cell by @YuLiu98 in #111
• Reconstruction by @Liu-RX in #112
• refactor Gint_Gamma and fix bug by @PeizeLin in #113
• Reconstruction by @Liu-RX in #117
• Test develop by @tansongchen in #118
• Adding support for build kits: Clang (12.0.5) + OpenMPI by @tansongchen in #121
• documentation by @wenfei-li in #122
• move cal_nelec from module_cell to src_pw/charge.cpp by @YuLiu98 in #123
• src_pw can compile ABACUS-PW.x by itself by @Qianruipku in #127
• fix logo and syntax by @wenfei-li in #129
• Reconstruction by @Liu-RX in #125
• Reconstruction vdwd2 and vdwd3 by @dyzheng in #131
• Reconstruction by @Qianruipku in #130
• Some modifications on src_pw module by @Qianruipku in #133
• Reconstruction by @Liu-RX in #132
• fix compilation error of cmake by @denghuilu in #134
• Reconstruction by @Qianruipku in #135
• Reconstruction of module_cell by @YuLiu98 in #136
• Improve README by @tansongchen in #137
• Reconstruction by @dyzheng in #138
• Revert "Reconstruction" by @dyzheng in #141
• Improve Autotest.sh by @caic99 in #140
• Reconstruction by @Qianruipku in #139
• Reconstruction: fixed some warning and fixed bug of Autotest by @dyzheng in #142
• optimized default set of Autotest.sh and fixed reference of 114_PW_BD_15 by @dyzheng in #143
• Reconstruction of module_cell is finished by @YuLiu98 in #145
• some minor changes on io & documentation by @wenfei-li in #144
• fixed bug of digital error caused ggchg parallel fatal error by @dyzheng in #146
• update some result.ref in tests by @YuLiu98 in #147
• Warning modified in STRESS by @dyzheng in #148
• Reconstruction by @Qianruipku in #150
• fixed valgrind bugs by @dyzheng in #154
• Reconstruction of module_md by @YuLiu98 in #152
• Adding deepks to CM...