Releases: deepmodeling/abacus-develop
Releases · deepmodeling/abacus-develop
v2.3.5
Release Note
Feature
- Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry by @dyzheng in #1194
- perf: allow soc in the accelerated vnl which also fixes a bug in the old vnl by @wenfei-li in #1214
- Feature: use new interface part in GENELPA for ABACUS's genelpa feature by @pplab and @caic99 in #1213
Test
- Test(performance): correct the reference result by @pxlxingliang in #1192
- Test: update test script by @caic99 in #1201
Bug fix
- Fix: Add calculation for compensating charge energy and force. by @ddhhss in #1193
- Fix: delete hpsi before new one in operator.h by @pxlxingliang in #1196
- Fix: Out-of-bounds memory access in v_compensating. by @ddhhss in #1200
- Fix: serial version by @lyb9812 in #1202
- Fix:Bug in parallel computing of compensating force. by @ddhhss in #1204
- Fix: SOC calculation in PW code would caused nan by @dyzheng in #1212
Documentation
- Docs: fix pp dead link by @caic99 in #1205
- Docs: remove garbled characters. by @caic99 in #1206
- Docs: note to use the develop branch of phonopy by @hongriTianqi in #1208
- Docs: add hands-on examples and input keywords for implicit solvation model by @sunml99 in #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 abacusmodeling#174
- Feature: add openmp in ORB_table_phi::cal_ST_Phi12_R() by @PeizeLin in abacusmodeling#175
- Feature: log math lib info by @caic99 in #1172
- Feature: build libxc in the absence of local install by @caic99 in #1173
- Feature: add force correction for implicit solvation model by @sunml99 in #1174
- Performance: Optimize SDFT to use less Chebyshev expansions by @Qianruipku in #1179
- Performance: accelerate stochastic DOS by @Qianruipku in #1185
- Feature: add dpgen autotest example by @hongriTianqi in #1189
Refactor
- Refactor: fully decouple esolver and relaxation, and build a new module: module_relaxation by @wenfei-li in #1170 and #1186
- Refactor: modified Operator::hPsi(), hpsi memory arranged outside by @dyzheng in #1188
Bug fix
- Fix: a error of mem_saver=1 with ks_solver=cg has been fixed by @dyzheng in #1168
- Fix: fix bug in 2nd order charge extrapolation by @wenfei-li in #1169
- Fix: do
delete
beforenew
tau_original
in atom_spec.cpp by @pxlxingliang in #1175 - Fix: Veff error when MPI_threads larger than nz by @dyzheng in #1183
- Fix: bug in envelop function by @wenfei-li in #1186
- Fix: Scan error when MPI_threads larger than nz by @Qianruipku in #1187
- Fix: updated key word of total time and replace "-eq" with "==" by @dyzheng in #1190
Documentation
- docs: update input parameters in input-main.md: exx_separate_loop, exx_hybrid_step, exx_lambda by @1041176461 in abacusmodeling#174
- docs: update libxc keyword in install.md by @PoloTier abacusmodeling#178
- docs: fix dead links in deepks installation by @caic99 in #1176
- docs: update ambiguous phrases by @caic99 in #1178
- docs: update gcc requirements by @caic99 in #1180
Full Changelog: v2.3.3...v2.3.4
v2.3.3
Features
- Feature: Add electronic conductivities for SDFT by @Qianruipku in #1101
- Feature: Optimize stochastic Kubo-Greenwood by @Qianruipku in #1130
- Feature: Add Kubo-Greenwood and DOS calculation for SDFT by @Qianruipku in #1136
- feature : mGGA in LCAO basis by @wenfei-li in #1135
- add the check of structure by @pxlxingliang in #1139
- perf: accelerate nonlocal force for multik by @wenfei-li in #1148
- Merge : develop branch and TDDFT branch by @lyb9812 in #1008
- Merge : TDDFT branch by @lyb9812 in #1138
Bug fix
- Fix(gint): temp value may be unitialized by @caic99 in #1124
- Fix: template init failure on clang (#951) by @caic99 in #1122
- Fix(sph_bessel): using correct abs function for float by @caic99 in #1123
- Fix: nscf need smaller diag_ethr than scf by @Qianruipku in #1137
- fix : removed unnecessary part from get_S;close mGGA stress for nspin = 2 by @wenfei-li in #1144
- fix : cutoff for grho by @wenfei-li in #1145
- fix unstablity in sdft md by @Qianruipku in #1142
- fix: kpar>1 & basis=lcao not supported yet by @hongriTianqi in #1147
- Fix: HSE without exx_separate_loop by @dyzheng in #1153
- fix: generate KPT file when pw calculation is used with gamma_only = 1 by @wenfei-li in #1152
- Fix: use vector to avoid compiler error on clang by @caic99 in #1155
- fix : increase mxr in Ewald, in case by @wenfei-li in #1159
- fix: no update of STRU_NOW.cif if only 1 ion step in 1 cell step by @hongriTianqi in #1160
- fix : error in tddft codes by @lyb9812 in #1161
- fix: memory leak in LCAO calculations by @wenfei-li in #1163
Build & test
- test: add
exit
in XXX_parallel_test.sh when running error by @pxlxingliang in #1126 - Build: add executable file to docker image by @caic99 in #1157
Documentation
- output: modify warning pattern by @hongriTianqi in #1134
- docs: fix dead link in markdown files by @caic99 in #1140
- Docs: add usage for docker images by @caic99 in #1143
- docs: fix a typo in
features.md
by @Satinelamp in #1151 - docs: update dpgen.md by @hongriTianqi in #1156
- Update input-main.md by @ouqi0711 in #1167
Full Changelog: v2.3.2...v2.3.3
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
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
andsplit_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 intests/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
toCONTRIBUTING.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