Releases: abacusmodeling/abacus-develop
v3.0.2
What's Changed
- test(symmetry): add the unittest by @pxlxingliang in deepmodeling#1425
- Delete comments that are likely to cause disputes by @pxlxingliang in deepmodeling#1416
- fix: fix bug in md when cal_stress=0 by @YuLiu98 in deepmodeling#1427
- Feature: Add OFDFT algorithm into ABACUS by @sunliang98 in deepmodeling#1414
- separate fictitious force from total force in md_lgv by @YuLiu98 in deepmodeling#1412
- fix: output the cartesian coordinate in cube file by @pxlxingliang in deepmodeling#1426
- Build: abacus can compile pw version with cmake by @Qianruipku in deepmodeling#1397
- docs: skeleton of developer docs by @hongriTianqi in deepmodeling#1411
- change modules to cmake by @hongriTianqi in deepmodeling#1431
- build: add coverage check by @baixiaokuang in deepmodeling#1436
- Build(cmake): fix a typo in policy setting. by @caic99 in deepmodeling#1417
- GPU: Merge branch gpu test from v2.3.5 by @denghuilu in deepmodeling#1428
- Docs: update dpgen.md by @LiangWenshuo1118 in deepmodeling#1434
- test: delete the useless tests/module_cell and tests/module_base by @pxlxingliang in deepmodeling#1432
- Fix: do not resize psi after cell changed by @dyzheng in deepmodeling#1445
- add Berendsen and two Rescaling methods for MD by @YuLiu98 in deepmodeling#1438
- fix(symmetry): do symmetry analysis of real_brav before transfering coordinate to original lattice system by @pxlxingliang in deepmodeling#1435
- Fix: Keep the base definition of operator class in ks_pw consistent with ks_lcao by @denghuilu in deepmodeling#1446
- Refactor: move vdw classes to module_vdw and clean up by @xinyangd in deepmodeling#1448
- refactor : remove wfc_k and wfc_gamma by @wenfei-li in deepmodeling#1444
- fix: modify the coverage name of module_vdw to vdw by @pxlxingliang in deepmodeling#1450
- fix: change code coverage git repo. by @baixiaokuang in deepmodeling#1454
- fix: correct reference for some file-compared test in integrate by @pxlxingliang in deepmodeling#1453
- Fix: Correct the stress calculation of OFDFT by @sunliang98 in deepmodeling#1455
- GPU: Add -g -G flag for CUDA debugging by @denghuilu in deepmodeling#1457
- refactor: modify redundant path in cmakelist of ut to be read by codecov by @pxlxingliang in deepmodeling#1458
- fix: Makefile.Objects for module_vdw by @dyzheng in deepmodeling#1463
- Test: adjust the name of the solvation model integrated test by @ouqi0711 in deepmodeling#1459
- Fix: Maintain numerical consistency while enabling the __CUDA flag by @denghuilu in deepmodeling#1461
- GPU: Add multi device support for HPsi(veff_pw) by @denghuilu in deepmodeling#1456
- fix: install abacus to /usr/local/bin/. by @baixiaokuang in deepmodeling#1468
- Docs: update faq by @hongriTianqi in deepmodeling#1465
- Doc: remedy a title in faq.md by @hongriTianqi in deepmodeling#1469
- Feature: output kpoints file by @hongriTianqi in deepmodeling#1472
New Contributors
- @LiangWenshuo1118 made their first contribution in deepmodeling#1434
Full Changelog: v3.0.1...v3.0.2
v3.0.1
Release Note
Feature
- Build: add conda building script by @caic99 in deepmodeling#1342 deepmodeling#1370
Install ABACUS withconda install abacus -c deepmodeling -c conda-forge
- Feature: export information for rpa calculation by @xinyangd and @Srlive1201 in deepmodeling#1391
- Feature: add nonlocal effects for conductivities by @Qianruipku in deepmodeling#1392
- Feature: Modify the output of the rR file to a sparse matrix form by @dyzheng in deepmodeling#1410
Test
- Test: add ut of klist by @hongriTianqi in deepmodeling#1378
- Test: add the arguments for performance/run.sh by @pxlxingliang in deepmodeling#1380
- Test: CI of restart from charge in lcao by @hongriTianqi in deepmodeling#1403
Bug fix
- Fix: a typo of Base Centered Cell by @hongriTianqi in deepmodeling#1379
- Fix: wrong lattice constant A for sc cell by @hongriTianqi in deepmodeling#1384
- Fix : release memory allocated by LIBXC by @wenfei-li in deepmodeling#1395
- Fix: delete useless file write_rho_dipole.cpp by @dyzheng in deepmodeling#1423
- Perf: use MPI_COMPLEX to avoid extra buffer allocation by @caic99 in deepmodeling#1381
- Build(docker): move libtorch to a separated folder by @caic99 in deepmodeling#1382
Documentation
- Docs: Generate pdf and epub for docs by @baixiaokuang in deepmodeling#1371
- Docs: remove blank pages in pdf by @baixiaokuang in deepmodeling#1376
- Docs: fix libxc flag error by @caic99 in deepmodeling#1401
- Docs: update the description of nspin in doc by @Satinelamp in deepmodeling#1405
Refactor
- Refactor: OperatorLCAO with 8 derived classes by @dyzheng in deepmodeling#1243
- Refactor: add init_rho func in class Charge by @hongriTianqi in deepmodeling#1367
- Refactor: Add an eye-catching output for the warning of too close atoms by @pxlxingliang in deepmodeling#1374
- Refactor: implementation of esolver_dp and esolver_lj by @YuLiu98 in deepmodeling#1406
Full Changelog: v3.0.0...v3.0.1
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
beforenew
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
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