v3.0.0: Towards AI+DFT

Release Note

This update focuses on new AI-assisted algorithms: the machine learning assisted functional model DeePKS, the feature of generating machine learning atomic interaction potential functions with DP-GEN, and the interface with DeepH which generates Hamiltonian based on machine learning methods. In addition, ABACUS implements new features such as Meta-GGA and Stochastic Density Functional Theory (SDFT). ABACUS has also made significant efficiency optimizations. In addition, a brand-new documentation website will further enhance the user experience.

Feature

• feature: add the output of .cube file in LCAO out_chg calculation by @pxlxingliang in deepmodeling#1310
• Feature: add xc_temperature input keyword for finite T functionals by @wenfei-li in deepmodeling#1227
• feature: output H/S matrix into a sub dir in md calculation by @YuLiu98 in deepmodeling#1258

Test

• test: arrange examples/ and move performance under tests/ by @pxlxingliang in deepmodeling#1241
• test: improve dflow_run.py by @hongriTianqi in deepmodeling#1338
• test: move PP_ORB under tests directory by @hongriTianqi in deepmodeling#1238

Bug fix

• Fix: std::tuple used but not included by @caic99 in deepmodeling#1255
• fix: add a space between keyword and value in OUT.XXX/INPUT by @pxlxingliang in deepmodeling#1341
• Fix: add induced charge term to the output of electrostatic potential by @sunml99 in deepmodeling#1265
• Fix: delete some unused INPUT parameters by @pxlxingliang in deepmodeling#1228
• fix: fix the output of fermi energy in charge density when nspin=2 by @pxlxingliang in deepmodeling#1306
• fix: gint bug when distance between atom and grid is exactly the ra… by @wenfei-li in deepmodeling#1246
• Fix: libxc compile flag not added by @caic99 in deepmodeling#1249
• Fix: minor bug in SCAN0 by @ouqi0711 in deepmodeling#1263
• Fix: modified some timer ticks by @dyzheng in deepmodeling#1253
• Fix: modified the warning info for nbands<ncpus by @ouqi0711 in deepmodeling#1219
• fix: no output of STRU_ION file when atoms fixed by @hongriTianqi in deepmodeling#1304
• Fix: nscf with hybrid functional 'hse' or 'pbe0' or 'scan0' by @dyzheng in deepmodeling#1280
• Fix: Remove redundant code for compensation charge module. by @ddhhss in deepmodeling#1259
• Fix: setting of k-points in NSPIN=2 has conflict with Pkpoints in numerical_basis.cpp by @dyzheng in deepmodeling#1224
• Fix: stuck when the specified number of atoms is larger than that listed in coordinate block by @ouqi0711 in deepmodeling#1236
• Merge: Update DFT+U & documentation for DFT+U and Wannier90 interface from abacusmodeling/abacus-develop/develop by @dyzheng in deepmodeling#1326
• Build: add back elpa version check by @caic99 in deepmodeling#1250
• Build: add gcc version check by @caic99 in deepmodeling#1251
• Build: add Libxc version check and docs by @caic99 in deepmodeling#1252
• Build: bump version to 3.0 by @caic99 in deepmodeling#1278
• Build: Make ABACUS-PW.x able to be compiled without LCAO  by @Qianruipku in deepmodeling#1271
• Build: revise some typos by @Qianruipku in deepmodeling#1322
• Build: Rewrite Makefile by @Qianruipku in deepmodeling#1293
• Build: won't download libxc on absent. by @caic99 in deepmodeling#1312
• Combination of dipole correction and compensating charge by @YuLiu98 in deepmodeling#1248
• dflow: strip possible && at end of env_cmd by @hongriTianqi in deepmodeling#1346
• wflow: fix a bug in dflow_run.py by @hongriTianqi in deepmodeling#1334
• wflow: improve dflow_run.py by @hongriTianqi in deepmodeling#1332
• workflow: add dflow script for examples by @hongriTianqi in deepmodeling#1329

Documentation

Our developers have elaborately prepared the all-new documentation website. Please refer to the "Full Changelog" part for changes on documentation.

Refactor

• refactor : absorb 'INPUTs ' into INPUT when generating DeePKS projectors by @wenfei-li in deepmodeling#1244
• refactor: add allocateRho func in elecstate module by @hongriTianqi in deepmodeling#1266
• refactor: add the output of lacked INPUT parameters in OUT.XXX/INPUT by @pxlxingliang in deepmodeling#1232
• Refactor: delete the useless INPUT parameters restart_mode and test_just_neighbor by @pxlxingliang in deepmodeling#1233
• Refactor: Remove the global variable global_pseudo_type. by @sunliang98 in deepmodeling#1247
• refactor:in the diago of dav, modify to diagonalize the subspace only on rank0 by @pxlxingliang in deepmodeling#1221

Full Changelog: v2.3.5...v3.0.0

v2.3.5

Release Note

Feature

• Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry by @dyzheng in deepmodeling#1194
• perf: allow soc in the accelerated vnl which also fixes a bug in the old vnl by @wenfei-li in deepmodeling#1214
• Feature: use new interface part in GENELPA for ABACUS's genelpa feature by @pplab and @caic99 in deepmodeling#1213

Test

• Test(performance): correct the reference result by @pxlxingliang in deepmodeling#1192
• Test: update test script by @caic99 in deepmodeling#1201

Bug fix

• Fix: Add calculation for compensating charge energy and force. by @ddhhss in deepmodeling#1193
• Fix: delete hpsi before new one in operator.h by @pxlxingliang in deepmodeling#1196
• Fix: Out-of-bounds memory access in v_compensating. by @ddhhss in deepmodeling#1200
• Fix: serial version by @lyb9812 in deepmodeling#1202
• Fix：Bug in parallel computing of compensating force. by @ddhhss in deepmodeling#1204
• Fix: SOC calculation in PW code would caused nan by @dyzheng in deepmodeling#1212

Documentation

• Docs: fix pp dead link by @caic99 in deepmodeling#1205
• Docs: remove garbled characters. by @caic99 in deepmodeling#1206
• Docs: note to use the develop branch of phonopy by @hongriTianqi in deepmodeling#1208
• Docs: add hands-on examples and input keywords for implicit solvation model by @sunml99 in deepmodeling#1215

Full Changelog: v2.3.4...v2.3.5

v2.3.4

Features

• Feature: plot different contributions of atomic orbitals in PBANDS by @1041176461 in #174
• Feature: add openmp in ORB_table_phi::cal_ST_Phi12_R() by @PeizeLin in #175
• Feature: log math lib info by @caic99 in deepmodeling#1172
• Feature: build libxc in the absence of local install by @caic99 in deepmodeling#1173
• Feature: add force correction for implicit solvation model by @sunml99 in deepmodeling#1174
• Performance: Optimize SDFT to use less Chebyshev expansions by @Qianruipku in deepmodeling#1179
• Performance: accelerate stochastic DOS by @Qianruipku in deepmodeling#1185
• Feature: add dpgen autotest example by @hongriTianqi in deepmodeling#1189

Refactor

• Refactor: fully decouple esolver and relaxation, and build a new module: module_relaxation by @wenfei-li in deepmodeling#1170 and deepmodeling#1186
• Refactor: modified Operator::hPsi(), hpsi memory arranged outside by @dyzheng in deepmodeling#1188

Bug fix

• Fix: a error of mem_saver=1 with ks_solver=cg has been fixed by @dyzheng in deepmodeling#1168
• Fix: fix bug in 2nd order charge extrapolation by @wenfei-li in deepmodeling#1169
• Fix: do delete before new tau_original in atom_spec.cpp by @pxlxingliang in deepmodeling#1175
• Fix: Veff error when MPI_threads larger than nz by @dyzheng in deepmodeling#1183
• Fix: bug in envelop function by @wenfei-li in deepmodeling#1186
• Fix: Scan error when MPI_threads larger than nz by @Qianruipku in deepmodeling#1187
• Fix: updated key word of total time and replace "-eq" with "==" by @dyzheng in deepmodeling#1190

Documentation

• docs: update input parameters in input-main.md: exx_separate_loop, exx_hybrid_step, exx_lambda by @1041176461 in #174
• docs: update libxc keyword in install.md by @PoloTier #178
• docs: fix dead links in deepks installation by @caic99 in deepmodeling#1176
• docs: update ambiguous phrases by @caic99 in deepmodeling#1178
• docs: update gcc requirements by @caic99 in deepmodeling#1180

New Contributors

• @PoloTier made their first contribution in #178

Full Changelog: v2.3.3...v2.3.4

v2.3.3

Features

• Feature: Add electronic conductivities for SDFT by @Qianruipku in deepmodeling#1101
• Feature: Optimize stochastic Kubo-Greenwood by @Qianruipku in deepmodeling#1130
• Feature: Add Kubo-Greenwood and DOS calculation for SDFT by @Qianruipku in deepmodeling#1136
• feature : mGGA in LCAO basis by @wenfei-li in deepmodeling#1135
• add the check of structure by @pxlxingliang in deepmodeling#1139
• perf: accelerate nonlocal force for multik by @wenfei-li in deepmodeling#1148
• Merge : develop branch and TDDFT branch by @lyb9812 in deepmodeling#1008
• Merge : TDDFT branch by @lyb9812 in deepmodeling#1138

Bug fix

• Fix(gint): temp value may be unitialized by @caic99 in deepmodeling#1124
• Fix: template init failure on clang (#951) by @caic99 in deepmodeling#1122
• Fix(sph_bessel): using correct abs function for float by @caic99 in deepmodeling#1123
• Fix: nscf need smaller diag_ethr than scf by @Qianruipku in deepmodeling#1137
• fix : removed unnecessary part from get_S;close mGGA stress for nspin = 2 by @wenfei-li in deepmodeling#1144
• fix : cutoff for grho by @wenfei-li in deepmodeling#1145
• fix unstablity in sdft md by @Qianruipku in deepmodeling#1142
• fix: kpar>1 & basis=lcao not supported yet by @hongriTianqi in deepmodeling#1147
• Fix: HSE without exx_separate_loop by @dyzheng in deepmodeling#1153
• fix: generate KPT file when pw calculation is used with gamma_only = 1 by @wenfei-li in deepmodeling#1152
• Fix: use vector to avoid compiler error on clang by @caic99 in deepmodeling#1155
• fix : increase mxr in Ewald, in case by @wenfei-li in deepmodeling#1159
• fix: no update of STRU_NOW.cif if only 1 ion step in 1 cell step by @hongriTianqi in deepmodeling#1160
• fix : error in tddft codes by @lyb9812 in deepmodeling#1161
• fix: memory leak in LCAO calculations by @wenfei-li in deepmodeling#1163

Build & test

• test: add exit in XXX_parallel_test.sh when running error by @pxlxingliang in deepmodeling#1126
• Build: add executable file to docker image by @caic99 in deepmodeling#1157

Documentation

• output: modify warning pattern by @hongriTianqi in deepmodeling#1134
• docs: fix dead link in markdown files by @caic99 in deepmodeling#1140
• Docs: add usage for docker images by @caic99 in deepmodeling#1143
• docs: fix a typo in features.md by @Satinelamp in deepmodeling#1151
• docs: update dpgen.md by @hongriTianqi in deepmodeling#1156
• Update input-main.md by @ouqi0711 in deepmodeling#1167

Full Changelog: v2.3.2...v2.3.3

v2.3.2

Features

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

Bug fix

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

Refactor

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

Build & Test

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

Documentation

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

New Contributors

• @Srlive1201 made their first contribution in #170

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 deepmodeling#1055

Bug Fix

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

Refactor

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

Build & Test

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

Documentation

• docs: improve dos, add BSSE and wfc in example dir by @hongriTianqi in deepmodeling#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 deepmodeling#1011
• Perf(Force&Stress): slightly optimized efficiency for nonlocal pseudopotential term by @dyzheng in deepmodeling#1015
• Perf(Force&Stress): using zgemm in nonlocal part for high performance by @dyzheng in deepmodeling#1021
• Enabling the stress label for DeePKS by @ouqi0711 in deepmodeling#1028
• Perf : include time reversal symmetry for multi-k when symmetry is not analyzed by @wenfei-li in deepmodeling#1044
• time reversal symmetry : update kpoints after searching by @wenfei-li in deepmodeling#1046

Bug fix

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

Refactor

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

Tests

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

New Contributors

• @haozhihan made their first contribution in deepmodeling#1037
• @sunml99 made their first contribution in deepmodeling#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 deepmodeling#961
• Feature: detect omp threads automatically. by @caic99 in deepmodeling#990

Bug fixes and improvements

• fix : add judgment for sto-md to make a dir by @YuLiu98 in deepmodeling#956
• fix : bcast unitcell in MSST by @YuLiu98 in deepmodeling#991
• fix : continuous writing for md when out_alllog==1 by @YuLiu98 in deepmodeling#973
• fix : EDIFF is constantly zero in lcao scf by @YuLiu98 in deepmodeling#985
• fix : fix bug in module_surchem/efield.cpp by @YuLiu98 in deepmodeling#953
• fix : fix md bug when cal_stress=0 by @YuLiu98 in deepmodeling#966
• fix : revert and to or in the last commit by @YuLiu98 in deepmodeling#958
• fix a bug that different cores have different scale that make MD stuck by @Qianruipku in deepmodeling#967
• fix(gint): alloc-dealloc mismatch by @wenfei-li in deepmodeling#998
• Fix: add OpenMP flag properly. by @caic99 in deepmodeling#965
• fix: memory leak by @Qianruipku in deepmodeling#999
• Build: fix OepnMP link for intel compiler by @caic99 in deepmodeling#954
• Build: revise CMakeLists by @caic99 in deepmodeling#952
• Fix: DFT+U by @Qx80610702 in #146
• Fix: fix a bug in OpenMP optimization for nonlocal pseudo-potential under gamma-only line by @LiuXiaohui123321 in #150
• Fix: Add: add C6_default and R0_default in class Vdwd2_Parameters by @PeizeLin in #151
• 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 deepmodeling#1002
• gint : merge pull from developed by @wenfei-li in deepmodeling#969
• gint : modify cal_env and cal_env_k; move to a separate directory by @wenfei-li in deepmodeling#971
• Gint : modify multi-k force by @wenfei-li in deepmodeling#929
• gint : reconstruction by @wenfei-li in deepmodeling#931
• Gint : reconstruction of grid integration by @wenfei-li in deepmodeling#980
• pull change from develope by @wenfei-li in deepmodeling#970
• Refactor：Replace all FFT with pw_basis by @Qianruipku in deepmodeling#983
• Refactor：Replace FFT of density with ModulePW::PW_Basis by @Qianruipku in deepmodeling#955
• Refactor：Replace fft with new pw_module by @Qianruipku in deepmodeling#986

Tests

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

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

v2.2.3

Feature

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

Bug fix

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

Refactor

• Refactor: Using HSolver in PW code，replace evc with psi in GlobalC::wf by @dyzheng in deepmodeling#923
• CI: build libxc by default. by @caic99 in deepmodeling#924
• Docs: update instructions on installing abacus. by @caic99 in deepmodeling#943
• add some example for plotting PDOS and PBAND by @1041176461 in #142

Test

• example(performance): add the collection of "Maximum resident" by @pxlxingliang in deepmodeling#922
• test(integrate): HSE calculation with water by @hongriTianqi in deepmodeling#939
• test(parallel): add UT of functions in parallel_reduce.cpp by @hongriTianqi in deepmodeling#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 deepmodeling#808
• Merge SDFT branch to develop branch. by @Qianruipku in deepmodeling#890
• DeePKS orbital (bandgap) label for multi-k case by @ouqi0711 in deepmodeling#884
• Feature: out_proj_band added from abacusmodeling by @dyzheng in deepmodeling#919

Performance

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

Fix

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

Refactor

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

Test

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

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